Journal of Biomolecular Structure and Dynamics, Volume 41, Issue 24 (2023)

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Journal of Biomolecular Structure and Dynamics, Volume 41, Issue 24 (2023)

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Research Articles

Article
Isolation, characterization and in silico study of propenamide alkaloids from Hymenoepmecis bicolor poison against active μ-opioid receptor
Aluísio Marques da Fonseca, Ananias Freire da Silva, Francisco Lennon Barbosa da Silva, Bernardino Joaquim Caluaco, Eduardo Menezes Gaieta, Matheus Nunes da Rocha, Regilany Paulo Colares, Jober Fernando Sobczak, Gabrielle Silva Marinho, Hélcio Silva dos Santos & Emmanuel Silva Marinho
Pages: 14621-14637
Published online: 23 Feb 2023
AbstractforIsolation, characterization and in silico study of propenamide alkaloids from Hymenoepmecis bicolor poison against active μ-opioid receptor | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 207 Views
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Article
Identification of novel human nicotinamide N-methyltransferase inhibitors: a structure-based pharmacophore modeling and molecular dynamics approach
A. S. Harikrishna & Kesavan Venkitasamy
Pages: 14638-14650
Published online: 01 Mar 2023
AbstractforIdentification of novel human nicotinamide N-methyltransferase inhibitors: a structure-based pharmacophore modeling and molecular dynamics approach | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 494 Views
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Article
Molecular recognition of bio-active triterpenoids from Swertia chirayita towards hepatitis Delta antigen: a mechanism through docking, dynamics simulation, Gibbs free energy landscape
Maheswata Moharana, Subrat Kumar Pattanayak & Fahmida Khan
Pages: 14651-14664
Published online: 01 Mar 2023
AbstractforMolecular recognition of bio-active triterpenoids from Swertia chirayita towards hepatitis Delta antigen: a mechanism through docking, dynamics simulation, Gibbs free energy landscape | Full Text | References | PDF (2.2 MB) | EPUB
  • 350 Views
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Article
In silico exploration and molecular dynamics of deleterious SNPs on the human TERF1 protein triggering male infertility
Houda Harmak, Salaheddine Redouane, Hicham Charoute, Ouafaa Aniq Filali, Abdelhamid Barakat & Hassan Rouba
Pages: 14665-14688
Published online: 30 Mar 2023
AbstractforIn silico exploration and molecular dynamics of deleterious SNPs on the human TERF1 protein triggering male infertility | Full Text | References | PDF (3.6 MB) | EPUB
  • 179 Views
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Article
In-silico targeting TMPK from monkey pox virus: Molecular docking analysis, density functional theory studies and molecular dynamic simulation analysis
Syed Sib Tul Hassan Shah & Iqra Naeem
Pages: 14689-14701
Published online: 27 Mar 2023
AbstractforIn-silico targeting TMPK from monkey pox virus: Molecular docking analysis, density functional theory studies and molecular dynamic simulation analysis | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 240 Views
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Article
Conformational dynamics of A30G α-synuclein that causes familial Parkinson disease
Dorothy Das & Venkata Satish Kumar Mattaparthi
Pages: 14702-14714
Published online: 24 Mar 2023
AbstractforConformational dynamics of A30G α-synuclein that causes familial Parkinson disease | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 219 Views
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Article
Integrated molecular modeling and dynamics approaches revealed potential natural inhibitors of NF-κB transcription factor as breast cancer therapeutics
Muhammad Zubair, Sidra Khalil, Ijaz Rasul, Habibullah Nadeem, Fatima Noor, Sajjad Ahmad, Faris Alrumaihi, Khaled S. Allemailem, Ahmad Almatroudi, Faez Falah Alshehri & Zafer Saad Alshehri
Pages: 14715-14729
Published online: 10 Jun 2023
AbstractforIntegrated molecular modeling and dynamics approaches revealed potential natural inhibitors of NF-κB transcription factor as breast cancer therapeutics | Full Text | References | PDF (2.1 MB) | EPUB
  • 213 Views
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Article
Pharmacoinformatics and molecular dynamics simulation approach to identify anti-diarrheal potentials of Centella asiatica (L.) Urb. against Vibrio cholerae
Abdullah Al-Mamun, Ishtiaque Ahammad, Sheikh Sunzid Ahmed, Farzana Akter, Shah Imran Hossain, Zeshan Mahmud Chowdhury, Arittra Bhattacharjee, Keshob Chandra Das, Chaman Ara Keya & Md Salimullah
Pages: 14730-14743
Published online: 16 Mar 2023
AbstractforPharmacoinformatics and molecular dynamics simulation approach to identify anti-diarrheal potentials of Centella asiatica (L.) Urb. against Vibrio cholerae | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 315 Views
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Article
Molecular docking and dynamics simulation study of quinones and pyrones from Alternaria solani and Alternaria alternata with HSP90: an important therapeutic target of cancer
Karthik H. N.Pranav Murali Sharma & Rajkumar H. Garampalli
Pages: 14744-14756
Published online: 19 Mar 2023
AbstractforMolecular docking and dynamics simulation study of quinones and pyrones from Alternaria solani and Alternaria alternata with HSP90: an important therapeutic target of cancer | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 312 Views
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Article
Molecular docking, QSAR, pharmacophore modeling, and dynamics studies of some chromone derivatives for the discovery of anti-breast cancer agents against hormone-dependent breast cancer
Snehal A. Arvindekar, Suraj Mohole, Aishwarya Patil, Pradnya Mane, Aditya Arvindekar, Suraj N. Mali, Bapu Thorat, Ravi Rawat & Shilpa Sharma
Pages: 14757-14770
Published online: 30 Mar 2023
AbstractforMolecular docking, QSAR, pharmacophore modeling, and dynamics studies of some chromone derivatives for the discovery of anti-breast cancer agents against hormone-dependent breast cancer | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 258 Views
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Article
Structure-based small inhibitors search combined with molecular dynamics driven energies for human programmed cell death-1 (PD-1) protein
Muhammad Waqas, Sobia Ahsan Halim, Alhasan Alsalman, Ajmal Khan, Eyad Elkord & Ahmed Al-Harrasi
Pages: 14771-14785
Published online: 16 Mar 2023
AbstractforStructure-based small inhibitors search combined with molecular dynamics driven energies for human programmed cell death-1 (PD-1) protein | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 214 Views
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Article
Fibroblast growth factor 5 (FGF5) and its missense mutant FGF5-H174 underlying trichomegaly: a molecular dynamics simulation investigation
Skyler H. Hoang
Pages: 14786-14796
Published online: 11 Mar 2023
AbstractforFibroblast growth factor 5 (FGF5) and its missense mutant FGF5-H174 underlying trichomegaly: a molecular dynamics simulation investigation | Full Text | References | PDF (2.7 MB) | EPUB
  • 302 Views
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Article
Glycation reduces the binding dynamics of aflatoxin B1 to human serum albumin: a comprehensive spectroscopic and computational investigation
Mohd Aamir Qureshi, Mohd Amir, Rizwan Hasan Khan, Javed Musarrat & Saleem Javed
Pages: 14797-14811
Published online: 05 Apr 2023
AbstractforGlycation reduces the binding dynamics of aflatoxin B1 to human serum albumin: a comprehensive spectroscopic and computational investigation | Full Text | References | PDF (2.3 MB) | EPUB
  • 130 Views
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Article
Molecular dynamics simulations reveal the impact of NUDT15 R139C and R139H variants in structural conformation and dynamics
Elena Gómez-Rubio & Javier Garcia-Marin
Pages: 14812-14821
Published online: 12 Mar 2023
AbstractforMolecular dynamics simulations reveal the impact of NUDT15 R139C and R139H variants in structural conformation and dynamics | Full Text | References | PDF (1.2 MB) | EPUB | Supplemental
  • 151 Views
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Article
Design, molecular dynamics simulation, and investigation of the mechanical behavior of DNA origami nanotubes with auxetic and honeycomb structures
Maryam Mogheiseh, Ehsan Etemadi & Reza Hasanzadeh Ghasemi
Pages: 14822-14831
Published online: 08 Mar 2023
AbstractforDesign, molecular dynamics simulation, and investigation of the mechanical behavior of DNA origami nanotubes with auxetic and honeycomb structures | Full Text | References | PDF (1.8 MB) | EPUB
  • 280 Views
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Article
Potential of Onchocerca ochengi inosine-5′-monophosphate dehydrogenase (IMPDH) and guanosine-5′-monophosphate oxidoreductase (GMPR) as druggable and vaccine candidates: immunoinformatics screening
Daniel Danladi Gaiya, Aliyu Muhammad, Idowu Asegame Aimola, Stella Kuyet Udu, Sallau Abdullahi Balarabe, Richard Auta, Emmanuel Ekpa & Abraham Sheyin
Pages: 14832-14848
Published online: 03 Mar 2023
AbstractforPotential of Onchocerca ochengi inosine-5′-monophosphate dehydrogenase (IMPDH) and guanosine-5′-monophosphate oxidoreductase (GMPR) as druggable and vaccine candidates: immunoinformatics screening | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 158 Views
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Article
Exhaustive in silico design and screening of novel antipsychotic compounds with improved pharmacodynamics and blood-brain barrier permeation properties
Radu Tamaian, Yuri Porozov & Sergey Shityakov
Pages: 14849-14870
Published online: 16 Mar 2023
AbstractforExhaustive in silico design and screening of novel antipsychotic compounds with improved pharmacodynamics and blood-brain barrier permeation properties | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 289 Views
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Article
Hypoglycemic effect of Coffea arabica leaf extracts and major bioactive constituents
G. O. Nascimento, S. P. D. Marques, C. E. G. Maia, A. F. de Sousa, R. L. Cunha, M. R. Malta, R. W. Owen, M. K. A. Ferreira, A. W. da Silva, E. L. Rebouças, J. E. S. A. de Menezes, M. M. Marinho, E. S. Marinho, H. S. dos Santos, A. S. M. C. Saliba, A. P. Massarioli, S. M. Alencar, A. G. O. Sartori & M. T. S. Trevisan
Pages: 14871-14886
Published online: 16 Mar 2023
AbstractforHypoglycemic effect of Coffea arabica leaf extracts and major bioactive constituents | Full Text | References | PDF (1.6 MB) | EPUB
  • 307 Views
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Article
α-Amylase inhibitory potential of Thunbergia mysorensis leaves extract and bioactive compounds by in vitro and computational approach
N. R. Kokila, B. Mahesh, Ramith Ramu, B. Roopashree & K. Mruthunjaya
Pages: 14887-14903
Published online: 16 Mar 2023
Abstractforα-Amylase inhibitory potential of Thunbergia mysorensis leaves extract and bioactive compounds by in vitro and computational approach | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 245 Views
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Article
In silico evaluation of usnic acid derivatives to discover potential antibacterial drugs against DNA gyrase B and DNA topoisomerase IV
Miah Roney, Abdul Rashid Issahaku, Md Shaekh Forid, A. K. M. Moyeenul Huq, Mahmoud E. S. Soliman, Mohd Fadhlizil Fasihi Mohd Aluwi & Saiful Nizam Tajuddin
Pages: 14904-14913
Published online: 30 Mar 2023
AbstractforIn silico evaluation of usnic acid derivatives to discover potential antibacterial drugs against DNA gyrase B and DNA topoisomerase IV | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
  • 153 Views
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Article
Synthesis, spectral, DFT calculation, antimicrobial, antioxidant, DNA/BSA binding and molecular docking studies of bio-pharmacologically active pyrimidine appended Cu(II) and Zn(II) complexes
Nagaraj Revathi, Murugesan Sankarganesh, Jeyaraj Dhaveethu Raja, Samuelraj Johnson Raja, Shunmugasundaram Gurusamy, Radhakrishnan Nandini Asha & Thayalraj Christopher Jeyakumar
Pages: 14914-14928
Published online: 06 Apr 2023
AbstractforSynthesis, spectral, DFT calculation, antimicrobial, antioxidant, DNA/BSA binding and molecular docking studies of bio-pharmacologically active pyrimidine appended Cu(II) and Zn(II) complexes | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 178 Views
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Article
Interfacial water molecules contribute to antibody binding to the receptor-binding domain of SARS-CoV-2 spike protein
Xin Zhang, Ruiping Wu, Qinglian Liu & Lei Zhou
Pages: 14929-14938
Published online: 12 Apr 2023
AbstractforInterfacial water molecules contribute to antibody binding to the receptor-binding domain of SARS-CoV-2 spike protein | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 143 Views
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Article
Genomic analysis of SARS-CoV-2 variants: diagnosis and vaccination challenges
Hamidreza Abbasi, Mehdi Behrouzikhah, Marzieh Divbandi, Alijan Tabaraei, Ayyoob Khosravi & Hadi Razavi Nikoo
Pages: 14939-14951
Published online: 07 Sep 2023
AbstractforGenomic analysis of SARS-CoV-2 variants: diagnosis and vaccination challenges | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 109 Views
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Article
The biguanide–sulfonamide derivatives: synthesis, characterization and investigation of anticholinesterase inhibitory, antioxidant and DNA/BSA binding properties
Ozge Gungor & Muhammet Kose
Pages: 14952-14967
Published online: 01 Mar 2023
AbstractforThe biguanide–sulfonamide derivatives: synthesis, characterization and investigation of anticholinesterase inhibitory, antioxidant and DNA/BSA binding properties | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 341 Views
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Article
A potential long-range RNA-RNA interaction in the HIV-1 RNA
Xia Zhou, Zhihua Du & Xiaolan Huang
Pages: 14968-14976
Published online: 02 Mar 2023
AbstractforA potential long-range RNA-RNA interaction in the HIV-1 RNA | Full Text | References | PDF (925.4 KB) | EPUB | Supplemental
  • 119 Views
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Article
In silico investigation of binding propensity of hematoxylin derivative and damnacanthal for their potential inhibitory effect on HIV-1 Vpr from different subtypes
Joyeeta Datta, Satyabrata Majumder, Dwaipayan Chaudhuri & Kalyan Giri
Pages: 14977-14988
Published online: 01 Mar 2023
AbstractforIn silico investigation of binding propensity of hematoxylin derivative and damnacanthal for their potential inhibitory effect on HIV-1 Vpr from different subtypes | Full Text | References | PDF (2.2 MB) | EPUB
  • 83 Views
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Article
Synthesis of benzylidene-benzofuranone derivatives as probes for detection of amyloid fibrils in cells
Mohsen Tavakoli, Seyyed Abolghasem Ghadami, Hadi Adibi & Hayrettin Ozan Gulcan
Pages: 14989-15002
Published online: 03 Mar 2023
AbstractforSynthesis of benzylidene-benzofuranone derivatives as probes for detection of amyloid fibrils in cells | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 202 Views
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Article
Complexes of hydrogen peroxide molecules with DNA nucleic bases
D. V. Piatnytskyi & S. N. Volkov
Pages: 15003-15008
Published online: 30 Mar 2023
AbstractforComplexes of hydrogen peroxide molecules with DNA nucleic bases | Full Text | References | PDF (719.9 KB) | EPUB
  • 86 Views
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Article
Synthesis and in vitro anticancer activity of some 2-oxindoline derivatives as potential CDK2 inhibitors
Najla A. Alshaye
Pages: 15009-15022
Published online: 16 Mar 2023
AbstractforSynthesis and in vitro anticancer activity of some 2-oxindoline derivatives as potential CDK2 inhibitors | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 195 Views
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Article
Identification of novel inhibitors of tetranectin–plasminogen interaction to suppress breast cancer invasion: an integrated computational and cell-based investigation
Asif Amin, Asif Lone, Faizah Farooq, Umer Majeed Wani, Fizallah Kawoosa & Raies A. Qadri
Pages: 15023-15032
Published online: 16 Mar 2023
AbstractforIdentification of novel inhibitors of tetranectin–plasminogen interaction to suppress breast cancer invasion: an integrated computational and cell-based investigation | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 107 Views
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Article
β-Sitosterol, a phytocompound from Parthenium hysterophorus, reveals anti-diabetic properties through α-Amylase inhibition: an in-silico and in-vitro analysis
Lokesh Ravi, Shabari Girish, Sharun Roy D’Souza, Anirudh Sreenivas BK, Shree Kumari GR, Archana O, Ajith Kumar K & Reji Manjunathan
Pages: 15033-15044
Published online: 07 Mar 2023
Abstractforβ-Sitosterol, a phytocompound from Parthenium hysterophorus, reveals anti-diabetic properties through α-Amylase inhibition: an in-silico and in-vitro analysis | Full Text | References | PDF (1.7 MB) | EPUB
  • 210 Views
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Article
Interaction of the nanobio-based reagent with sodium fluorescein and lipids via bioinformatics for forensic fingerprint visualisations
Khor Tze Lin, Naji Arafat Mahat, Aida Rasyidah Azman, Roswanira Abdul Wahab, Habeebat Adekilekun Oyewusi & Azzmer Azzar Abdul Hamid
Pages: 15045-15052
Published online: 07 Mar 2023
AbstractforInteraction of the nanobio-based reagent with sodium fluorescein and lipids via bioinformatics for forensic fingerprint visualisations | Full Text | References | PDF (1.6 MB) | EPUB
  • 201 Views
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Article
Quest for selective MMP9 inhibitors: a computational approach
Arbaz Sujat Shaikh, Aaftaab Sethi, Priyanka N. Makhal, Brijesh Rathi & Venkata Rao Kaki
Pages: 15053-15066
Published online: 11 Mar 2023
AbstractforQuest for selective MMP9 inhibitors: a computational approach | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 426 Views
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Article
Investigation of the dual role of acyl phloroglucinols as a new hope for antibacterial and anti-SARS-CoV-2 agents employing integrated in vitro and multi-phase in silico approaches
Wahyu Eko Prasetyo, Triana Kusumaningsih, Bram Triadmojo, Septin Dwi Anggraini, Soerya Dewi Marliyana & Maulidan Firdaus
Pages: 15067-15084
Published online: 17 Mar 2023
AbstractforInvestigation of the dual role of acyl phloroglucinols as a new hope for antibacterial and anti-SARS-CoV-2 agents employing integrated in vitro and multi-phase in silico approaches | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 125 Views
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Article
Exploration of potent antiviral phytomedicines from Lauraceae family plants against SARS-CoV-2 RNA-dependent RNA polymerase
Ali A. Rabaan, Muhammad A. Halwani, Mohammed Aljeldah, Basim R. Al shammari, Mohammed Garout, Jehad Aldali, Abdulsalam Alawfi, Amer Alshengeti, Abdulrahman M. Alsulaiman & Ahmed Alsayyah
Pages: 15085-15105
Published online: 08 Mar 2023
AbstractforExploration of potent antiviral phytomedicines from Lauraceae family plants against SARS-CoV-2 RNA-dependent RNA polymerase | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 148 Views
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Article
Design, synthesis, anticancer evaluation, in silico docking and ADMET analysis of novel indole-based thalidomide analogs as promising immunomodulatory agents
Mohamed Ayman El-Zahabi, Hazem Elkady, Helmy Sakr, Adel S. Abdelraheem, Sally I. Eissa & Khaled. El-Adl
Pages: 15106-15123
Published online: 08 Mar 2023
AbstractforDesign, synthesis, anticancer evaluation, in silico docking and ADMET analysis of novel indole-based thalidomide analogs as promising immunomodulatory agents | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 187 Views
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Article
Molecular modelling and biological evaluation of phyto-molecules as potential activators of gluconolactone oxidase (GULO)
Sneha Sivadas, Amaresh Kumar Mohanty, Saranga Rajesh, Suresh Kumar Muthuvel & Hannah R. Vasanthi
Pages: 15124-15136
Published online: 08 Mar 2023
AbstractforMolecular modelling and biological evaluation of phyto-molecules as potential activators of gluconolactone oxidase (GULO) | Full Text | References | PDF (2.5 MB) | EPUB
  • 108 Views
  • 1 CrossRef citations
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Article
Comparative anti-Diabetic potential of phytocompounds from Dr. Duke's phytochemical and ethnobotanical database and standard antidiabetic drugs against diabetes hyperglycemic target proteins: an in silico validation
D. Jayabal, S. Jayanthi, R. Thirumalaisamy, R. Karthika & Muhammad Nasir Iqbal
Pages: 15137-15149
Published online: 03 Apr 2023
AbstractforComparative anti-Diabetic potential of phytocompounds from Dr. Duke's phytochemical and ethnobotanical database and standard antidiabetic drugs against diabetes hyperglycemic target proteins: an in silico validation | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 228 Views
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Article
High risk genetic variants of human insulin receptor substrate 1(IRS1) infer structural instability and functional interference
Arittra Bhattacharjee, S. M. Al Muied Pranto, Ishtiaque Ahammad, Zeshan Mahmud Chowdhury, Farha Matin Juliana, Keshob Chandra Das, Chaman Ara Keya & Md Salimullah
Pages: 15150-15164
Published online: 12 Mar 2023
AbstractforHigh risk genetic variants of human insulin receptor substrate 1(IRS1) infer structural instability and functional interference | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 144 Views
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Article
Design, synthesis and anti-Tb evaluation of chalcone derivatives as novel inhibitors of InhA
Dhivya L. S.Kathiravan M. K.Gopalakrishnan Thamilselvan
Pages: 15165-15176
Published online: 22 Jun 2023
AbstractforDesign, synthesis and anti-Tb evaluation of chalcone derivatives as novel inhibitors of InhA | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 153 Views
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Article
Virtual screening and multilevel precision-based prioritisation of natural inhibitors targeting the ATPase domain of human DNA topoisomerase II alpha
Barathi Lenin, Sharada Ramasubramanyan, Umashankar Vetrivel & Srujana Chitipothu
Pages: 15177-15195
Published online: 10 Mar 2023
AbstractforVirtual screening and multilevel precision-based prioritisation of natural inhibitors targeting the ATPase domain of human DNA topoisomerase II alpha | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 175 Views
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Article
Calcium/calmodulin-dependent protein kinase kinase 2 (CAMKK2) inhibitors: a novel approach in small molecule discovery
Rex Devasahayam Arokia Balaya, Jaikanth Chandrasekaran, Saptami Kanekar, Prashant Kumar Modi, Shobha Dagamajalu, Kirthika Gopinathan, Rajesh Raju & T. S. Keshava Prasad
Pages: 15196-15206
Published online: 08 Apr 2023
AbstractforCalcium/calmodulin-dependent protein kinase kinase 2 (CAMKK2) inhibitors: a novel approach in small molecule discovery | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 152 Views
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Article
Comprehensive deep mutational scanning reveals the pH induced stability and binding differences between SARS-CoV-2 spike RBD and human ACE2
Shafiul Haque, Darin Mansor Mathkor, Mustfa Faisal Alkhanani, Farkad Bantun, Aiman M. Momenah, Hani Faidah, Naif A. Jalal & Vijay Kumar
Pages: 15207-15218
Published online: 30 Mar 2023
AbstractforComprehensive deep mutational scanning reveals the pH induced stability and binding differences between SARS-CoV-2 spike RBD and human ACE2 | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 164 Views
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Article
Virtual screening and structure–activity relationship study of novel BTK inhibitors in Traditional Chinese Medicine for the treatment of rheumatoid arthritis
Lili Sun, Zixiao Wang, Zhigang Yang, XiuJuan Liu & Haiyan Dong
Pages: 15219-15233
Published online: 13 Mar 2023
AbstractforVirtual screening and structure–activity relationship study of novel BTK inhibitors in Traditional Chinese Medicine for the treatment of rheumatoid arthritis | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 253 Views
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Article
In silico study of interaction of (ZnO)12 nanocluster to glucose oxidase-FAD in absence and presence of glucose
Awadhesh Kumar Verma, Shilpa Sharma, Abhilash Jayaraj & Shashank Deep
Pages: 15234-15242
Published online: 13 Mar 2023
AbstractforIn silico study of interaction of (ZnO)12 nanocluster to glucose oxidase-FAD in absence and presence of glucose | Full Text | References | PDF (1.2 MB) | EPUB | Supplemental
  • 278 Views
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Article
A novel class of phenylpyrazolone-sulphonamides rigid synthetic anticancer molecules selectively inhibit the isoform IX of carbonic anhydrases guided by molecular docking and orbital analyses
Maan T. Khayat, Hany E. A. Ahmed, Abdelsattar M. Omar, Yosra A. Muhammad, Khadijah A. Mohammad, Azizah M. Malebari, Ahdab N. Khayyat, Ahmed H. Halawa, Hamada S. Abulkhair, Ahmed A. Al-Karmalawy, Mohammed Almaghrabi, Majed Alharbi, Anfal S. Aljahdali & Ahmed M. El-Agrody
Pages: 15243-15261
Published online: 13 Mar 2023
AbstractforA novel class of phenylpyrazolone-sulphonamides rigid synthetic anticancer molecules selectively inhibit the isoform IX of carbonic anhydrases guided by molecular docking and orbital analyses | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 241 Views
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Article
Multidimensional virtual screening approaches combined with drug repurposing to identify potential covalent inhibitors of SARS-CoV-2 3CL protease
Ying Wang, Qiushuang Gao, Peng Yao, Qizheng Yao & Ji Zhang
Pages: 15262-15285
Published online: 24 Mar 2023
AbstractforMultidimensional virtual screening approaches combined with drug repurposing to identify potential covalent inhibitors of SARS-CoV-2 3CL protease | Full Text | References | PDF (4.7 MB) | EPUB
  • 190 Views
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Article
Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease
Ssemuyiga Charles, Mulumba Pius Edgar & Rajani Kanta Mahapatra
Pages: 15286-15304
Published online: 21 Mar 2023
AbstractforArtificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 257 Views
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Article
SARS-CoV-2 envelope protein attain Kac mediated dynamical interaction network to adopt ‘histone mimic’ at BRD4 interface
SARS-CoV-2 hijacking the human transcriptional machinery – a mechanistic elucidation
Ashish Kumar Agrahari, Mitul Srivastava, Mrityunjay Singh & Shailendra Asthana
Pages: 15305-15319
Published online: 12 Mar 2023
AbstractforSARS-CoV-2 envelope protein attain Kac mediated dynamical interaction network to adopt ‘histone mimic’ at BRD4 interface | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 268 Views
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Article
Study of complexation of single-stranded poly(rA) and poly(rU) with methylene blue
Poghos O. Vardevanyan, Ara P. Antonyan, Zvart H. Movsisyan, Marine A. Parsadanyan, Mariam A. Shahinyan, Karine R. Grigoryan & Hasmik A. Shilajyan
Pages: 15320-15327
Published online: 15 Mar 2023
AbstractforStudy of complexation of single-stranded poly(rA) and poly(rU) with methylene blue | Full Text | References | PDF (1.5 MB) | EPUB
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Article
Molecular analyses of the C-terminal CRAF variants associated with cardiomyopathy reveal their opposing impacts on the active conformation of the kinase domain
Saeideh Nakhaei-Rad, Fatemeh Janatifard, Radovan Dvorsky, Mohammad R. Ahmadian & Mohammad R. Housaindokht
Pages: 15328-15338
Published online: 16 Mar 2023
AbstractforMolecular analyses of the C-terminal CRAF variants associated with cardiomyopathy reveal their opposing impacts on the active conformation of the kinase domain | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 119 Views
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Article
Ensemble-based molecular docking and spectrofluorometric analysis of interaction between cytotoxin and tumor necrosis factor receptor 1
Nurhamimah Misuan, Saharuddin Mohamad, Thibault Tubiana & Michelle Khai Khun Yap
Pages: 15339-15353
Published online: 16 Mar 2023
AbstractforEnsemble-based molecular docking and spectrofluorometric analysis of interaction between cytotoxin and tumor necrosis factor receptor 1 | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 613 Views
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Open Access
Article
Investigating the inhibitory and penetrating properties of three novel anticancer and antimicrobial scorpion peptides via molecular docking and molecular dynamic simulation
Ehsan Jahangirian, Jamil Zargan, Hodjattallah Rabbani & Javad Zamani
Pages: 15354-15385
Published online: 16 Mar 2023
AbstractforInvestigating the inhibitory and penetrating properties of three novel anticancer and antimicrobial scorpion peptides via molecular docking and molecular dynamic simulation | Full Text | References | PDF (9.3 MB) | EPUB | Supplemental
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Article
Waste to drugs: identification of pyrolysis by-products as antifungal agents against Cryptococcus neoformans
Srividhya Krishnan, Krishnakant Gupta, Subramaniyasharma Sivaraman, Ponnusami Venkatachalam, Ragothaman M. Yennamalli & Saravanan Ramiah Shanmugam
Pages: 15386-15399
Published online: 16 Mar 2023
AbstractforWaste to drugs: identification of pyrolysis by-products as antifungal agents against Cryptococcus neoformans | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 182 Views
  • 1 CrossRef citations
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Article
Network pharmacology and molecular modelling study of Enhydra fluctuans for the prediction of the molecular mechanisms involved in the amelioration of nephrolithiasis
Bornika Chattaraj, Pukar Khanal, Arijit Nandi, Anwesha Das, Amit Sharma, Soumya Mitra & Yadu Nandan Dey
Pages: 15400-15410
Published online: 13 Mar 2023
AbstractforNetwork pharmacology and molecular modelling study of Enhydra fluctuans for the prediction of the molecular mechanisms involved in the amelioration of nephrolithiasis | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 234 Views
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Article
Setmelanotide optimization through fragment-growing, molecular docking in-silico method targeting MC4 receptor
Xiaopu Jia, Shuai Fan, Weili Dong, Shaoyong Li, Yan Zhang, Ying Ma & Shuqing Wang
Pages: 15411-15420
Published online: 26 Apr 2023
AbstractforSetmelanotide optimization through fragment-growing, molecular docking in-silico method targeting MC4 receptor | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 200 Views
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Article
Structure based drug design and fragment based approach to identify potential methotrexate analogues as dual inhibitors for management of psoriasis
Manish Ramchandani & Amit Kumar Goyal
Pages: 15421-15434
Published online: 22 May 2023
AbstractforStructure based drug design and fragment based approach to identify potential methotrexate analogues as dual inhibitors for management of psoriasis | Full Text | References | PDF (2.9 MB) | EPUB
  • 93 Views
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Article
Probing the interaction between niobium pentoxide nanoparticles and serum albumin proteins by Spectroscopic approaches
Sabera Millan, Behera Susrisweta & Harekrushna Sahoo
Pages: 15435-15445
Published online: 17 Mar 2023
AbstractforProbing the interaction between niobium pentoxide nanoparticles and serum albumin proteins by Spectroscopic approaches | Full Text | References | PDF (1.8 MB) | EPUB
  • 140 Views
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Article
Targeting bone cancer with 4-Allylbenzene-1,2-diol purified from Piper betle L.: an in silico and cytotoxicity scrutiny
Vinusri Sekar, Gnanam Ramasamy, Caroline Ravikumar, Raveendran Muthurajan, Sivakumar Uthandi, Rajamani Kandasamy & Patil Santosh Ganapati
Pages: 15446-15459
Published online: 11 Mar 2023
AbstractforTargeting bone cancer with 4-Allylbenzene-1,2-diol purified from Piper betle L.: an in silico and cytotoxicity scrutiny | Full Text | References | PDF (2.1 MB) | EPUB
  • 128 Views
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Article
Novel multi-epitope vaccine against bovine brucellosis: approach from immunoinformatics to expression
Somayyeh Rahimnahal, Shahnaz Yousefizadeh & Yahya Mohammadi
Pages: 15460-15484
Published online: 16 Mar 2023
AbstractforNovel multi-epitope vaccine against bovine brucellosis: approach from immunoinformatics to expression | Full Text | References | PDF (5 MB) | EPUB | Supplemental
  • 288 Views
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Identification of new oxospiro chromane quinoline-carboxylate antimalarials that arrest parasite growth at ring stage
Ehtesham Jameel, Hari Madhav, Prakhar Agrawal, Md. Kausar Raza, Saiema Ahmedi, Abdur Rahman, Nida Shahid, Kashfa Shaheen, Chhaya Haresh Gajra, Ashma Khan, Md. Zubbair Malik, Md. Ali Imam, Md. Kalamuddin, Jitendra Kumar, Dinesh Gupta, Shahid M. Nayeem, Nikhat Manzoor, Asif Mohammad, Pawan Malhotra & Nasimul Hoda
Pages: 15485-15506
Published online: 27 Mar 2023
AbstractforIdentification of new oxospiro chromane quinoline-carboxylate antimalarials that arrest parasite growth at ring stage | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 247 Views
  • 2 CrossRef citations
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Article
Computational screening of FDA-approved drugs to identify potential aromatase receptor inhibitors for polycystic ovary syndrome
Fahimeh Koohnavard, Khadijeh Ahmadi, Ebrahim Eftekhar & Mohammad Amin Edalatmanesh
Pages: 15507-15519
Published online: 20 Mar 2023
AbstractforComputational screening of FDA-approved drugs to identify potential aromatase receptor inhibitors for polycystic ovary syndrome | Full Text | References | PDF (2.3 MB) | EPUB
  • 219 Views
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Article
Molecular docking and antimalarial evaluation of hybrid para-aminobenzoic acid 1,3,5 triazine derivatives via inhibition of Pf-DHFR
Ashmita Saha, Ayesha Aktar Khanam Choudhury, Nayana Adhikari, Surajit Kumar Ghosh, Anshul Shakya, Saurav Jyoti Patgiri, Udaya Pratap Singh & Hans Raj Bhat
Pages: 15520-15534
Published online: 08 May 2023
AbstractforMolecular docking and antimalarial evaluation of hybrid para-aminobenzoic acid 1,3,5 triazine derivatives via inhibition of Pf-DHFR | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 96 Views
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Article
New azole-derived hemiaminal ethers as promising acetylcholinesterase inhibitors: synthesis, X-ray structures, in vitro and in silico studies
Muhammad Nisar, Humaira Yasmeen Gondal, Zain Maqsood Cheema, Sammer Yousaf & Humaira Nadeem
Pages: 15535-15548
Published online: 05 Apr 2023
AbstractforNew azole-derived hemiaminal ethers as promising acetylcholinesterase inhibitors: synthesis, X-ray structures, in vitro and in silico studies | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 174 Views
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Article
Investigations of p-tolyloxy-1,3,4-oxadiazole propionamides as soybean 15-lipoxygenase inhibitors in comforting with in vitro and in silico studies
Bushra Bashir, Naheed Riaz, Syeda Abida Ejaz, Muhammad Saleem, Ambar Iqbal, Muhammad Ashraf, Samina Ejaz, Aziz-ur -Rehman, Mubashir Aziz & Keshab Bhattarai
Pages: 15549-15568
Published online: 22 Mar 2023
AbstractforInvestigations of p-tolyloxy-1,3,4-oxadiazole propionamides as soybean 15-lipoxygenase inhibitors in comforting with in vitro and in silico studies | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 236 Views
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Article
Computational and in vitro analyses to identify the anticoagulant regions of Echicetin, a snake venom anticoagulant C-type lectin (snaclec): possibility to develop anticoagulant peptide therapeutics?
Upasana Puzari, Mahasweta Goswami, Komal Rani, Aparup Patra & Ashis K. Mukherjee
Pages: 15569-15583
Published online: 30 Mar 2023
AbstractforComputational and in vitro analyses to identify the anticoagulant regions of Echicetin, a snake venom anticoagulant C-type lectin (snaclec): possibility to develop anticoagulant peptide therapeutics? | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 150 Views
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Article
The targeted next-generation sequence revealed SMAD4, AKT1, and TP53 mutations from circulating cell-free DNA of breast cancer and its effect on protein structure – A computational approach
Ambritha Balasundaram, Udhaya Kumar. S, Thirumal Kumar. D, Aditi Anil Dedge, Gnanasambandan. R, Satish Srinivas. K, Siva R & George Priya Doss C
Pages: 15584-15597
Published online: 03 Apr 2023
AbstractforThe targeted next-generation sequence revealed SMAD4, AKT1, and TP53 mutations from circulating cell-free DNA of breast cancer and its effect on protein structure – A computational approach | Full Text | References | PDF (1.2 MB) | EPUB | Supplemental
  • 173 Views
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Article
Phytomolecules as potential candidates to intervene the function of E. coli sodium-proton antiporters; Ec-NhaA
Anuradha Yadava, Md. Mahfuzur Rahman Bhuyan, Debalina Mukherjee, Dinesh Kumar & Manish Dwivedi
Pages: 15598-15609
Published online: 19 Mar 2023
AbstractforPhytomolecules as potential candidates to intervene the function of E. coli sodium-proton antiporters; Ec-NhaA | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 144 Views
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Article
Computational evaluation of bioactive compounds from Viscum album (mistletoe) as inhibitors of p63 for pancreatic cancer treatment
Gbenga Dairo, Ayooluwa Ilesanmi, Toheeb Balogun, Matthew Ward, Mette Soendergaard & John Determan
Pages: 15610-15624
Published online: 19 Mar 2023
AbstractforComputational evaluation of bioactive compounds from Viscum album (mistletoe) as inhibitors of p63 for pancreatic cancer treatment | Full Text | References | PDF (2.4 MB) | EPUB
  • 244 Views
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Article
Dynamics of the personalities of PCSK9 on missense variants (rs505151 and rs562556) from elderly cohort studies in Brazil
Vitor Galvão Lopes, Victor Fernandes de Oliveira, Livia Mendonça Munhoz Dati, Michel Satya Naslavsky, Glaucio Monteiro Ferreira & Mario Hiroyuki Hirata
Pages: 15625-15633
Published online: 03 Apr 2023
AbstractforDynamics of the personalities of PCSK9 on missense variants (rs505151 and rs562556) from elderly cohort studies in Brazil | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 227 Views
  • 1 CrossRef citations
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Article
Binding order and apparent binding affinity in the bisubstrate activity of strictosidine synthase
Nitin Kulhar & Eerappa Rajakumara
Pages: 15634-15646
Published online: 21 Mar 2023
AbstractforBinding order and apparent binding affinity in the bisubstrate activity of strictosidine synthase | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 129 Views
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Article
Pangenome profiling of novel drug target against vancomycin-resistant Enterococcus faecium
Kanwal Khan, Khurshid Jalal & Reaz Uddin
Pages: 15647-15660
Published online: 19 Mar 2023
AbstractforPangenome profiling of novel drug target against vancomycin-resistant Enterococcus faecium | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 290 Views
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Article
Delineating the impact of pathogenic mutations on the conformational dynamics of HDL’s vital protein ApoA1: a combined computational and molecular dynamic simulation approach
Aishwarya Sudam Bhale & Krishnan Venkataraman
Pages: 15661-15681
Published online: 21 Mar 2023
AbstractforDelineating the impact of pathogenic mutations on the conformational dynamics of HDL’s vital protein ApoA1: a combined computational and molecular dynamic simulation approach | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 158 Views
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Review Articles

Review Article
Elucidating the process of SNPs identification in non-reference genome crops
Jebi Sudan, Susheel Sharma, Romesh K. Salgotra, Rajan Kumar Pandey, Deepesh Neelam & Ravinder Singh
Pages: 15682-15690
Published online: 05 Apr 2023
AbstractforElucidating the process of SNPs identification in non-reference genome crops | Full Text | References | PDF (847.8 KB) | EPUB | Supplemental
  • 138 Views
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Review Article
Questioning rotary functionality in the bacterial flagellar system and proposing a murburn model for motility
Kelath Murali Manoj, Vivian David Jacob, Mahendra Kavdia, Hirohisa Tamagawa, Laurent Jaeken & Vidhu Soman
Pages: 15691-15714
Published online: 27 Mar 2023
AbstractforQuestioning rotary functionality in the bacterial flagellar system and proposing a murburn model for motility | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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