Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 20 (2022)

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Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 20 (2022)

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Research Articles

Article
Repositioning of antidiabetic drugs for Alzheimer’s disease: possibility of Wnt signaling modulation by targeting LRP6 an in silico based study
Suman Manandhar, Keerthi Priya, Chetan H. Mehta, Usha Y. Nayak, Shama Prasada Kabekkodu & K. Sreedhara Ranganath Pai
Pages: 9577-9591
Published online: 03 Jun 2021
AbstractforRepositioning of antidiabetic drugs for Alzheimer’s disease: possibility of Wnt signaling modulation by targeting LRP6 an in silico based study | Full Text | References | PDF (4 MB) | EPUB
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Article
In silico development of adenosine A2B receptor antagonists for sickle cell disease
Anna Carolina Rocha da Silva, Janay Stefany Carneiro Araujo, Samuel Silva da Rocha Pita & Franco Henrique Andrade Leite
Pages: 9592-9601
Published online: 26 Jun 2021
AbstractforIn silico development of adenosine A2B receptor antagonists for sickle cell disease | Full Text | References | PDF (2.5 MB) | EPUB
  • 202 Views
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Research Article

Article
Insights into β-amyloid transition prevention by cucurbit[7]uril from molecular modeling
Osmair Vital de Oliveira, Arlan da Silva Gonçalves & Natália Ellen Castilho de Almeida
Pages: 9602-9612
Published online: 27 May 2021
AbstractforInsights into β-amyloid transition prevention by cucurbit[7]uril from molecular modeling | Full Text | References | PDF (2.7 MB) | EPUB
  • 199 Views
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Article
Probing the interaction of fisetin with human serum transferrin via spectroscopic and molecular docking approaches
Nicoleta Sandu, Aurel I. Popescu & Claudia G. Chilom
Pages: 9613-9619
Published online: 07 Jun 2021
AbstractforProbing the interaction of fisetin with human serum transferrin via spectroscopic and molecular docking approaches | Full Text | References | PDF (1.5 MB) | EPUB
  • 105 Views
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Article
A rational in silico approach to identify inhibitors of Batroxrhagin from Bothrops atrox
Bruno Gildo Dalla Vecchia Morales, Marlon Chaves dos Reis, Thales Junior de Souza Gomes, Nabia Azevedo Zeferino, George Azevedo de Oliveira & Fernando Berton Zanchi
Pages: 9620-9635
Published online: 01 Jun 2021
AbstractforA rational in silico approach to identify inhibitors of Batroxrhagin from Bothrops atrox | Full Text | References | PDF (3.6 MB) | EPUB
  • 174 Views
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Article
Chemical profiling, cytotoxic activities through apoptosis induction in MCF-7 cells and molecular docking of Phyllostachys heterocycla bark nonpolar extract
Reda F. A. Abdelhameed, Eman S. Habib, Ahmed K. Ibrahim, Koji Yamada, Maged S. Abdel-Kader, Amany K. Ibrahim, Safwat A. Ahmed, Jihan M. Badr & Mohamed S. Nafie
Pages: 9636-9647
Published online: 02 Jun 2021
AbstractforChemical profiling, cytotoxic activities through apoptosis induction in MCF-7 cells and molecular docking of Phyllostachys heterocycla bark nonpolar extract | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 153 Views
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Article
Prophylactic and therapeutic potential of selected immunomodulatory agents from Ayurveda against coronaviruses amidst the current formidable scenario: an in silico analysis
Anchal Trivedi, Rumana Ahmad, Sahabjada Siddiqui, Aparna Misra, Mohsin Ali Khan, Aditi Srivastava, Tanveer Ahamad, Mohd. Faheem Khan, Zeba Siddiqi, Gazala Afrin, Anamika Gupta, Shivbrat Upadhyay, Ishrat Husain, Bilal Ahmad, Sudhir Mehrotra & Surya Kant
Pages: 9648-9700
Published online: 09 Jul 2021
AbstractforProphylactic and therapeutic potential of selected immunomodulatory agents from Ayurveda against coronaviruses amidst the current formidable scenario: an in silico analysis | Full Text | References | PDF (6.5 MB) | EPUB | Supplemental
  • 211 Views
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Article
The investigation into the effect of the length of RGD peptides and temperature on the interaction with the αIIbβ3 integrin: a molecular dynamic study
Hossein Arzani, Hashem Rafii-Tabar & Fatemeh Ramezani
Pages: 9701-9712
Published online: 01 Jun 2021
AbstractforThe investigation into the effect of the length of RGD peptides and temperature on the interaction with the αIIbβ3 integrin: a molecular dynamic study | Full Text | References | PDF (2.6 MB) | EPUB
  • 171 Views
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Article
On the inhibition of cytochrome P450 3A4 by structurally diversified flavonoids
Petar M. Mitrasinovic
Pages: 9713-9723
Published online: 01 Jun 2021
AbstractforOn the inhibition of cytochrome P450 3A4 by structurally diversified flavonoids | Full Text | References | PDF (2 MB) | EPUB
  • 177 Views
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Article
Computational analysis of protein stability and allosteric interaction networks in distinct conformational forms of the SARS-CoV-2 spike D614G mutant: reconciling functional mechanisms through allosteric model of spike regulation
Gennady M. Verkhivker, Steve Agajanian, Deniz Oztas & Grace Gupta
Pages: 9724-9741
Published online: 01 Jun 2021
AbstractforComputational analysis of protein stability and allosteric interaction networks in distinct conformational forms of the SARS-CoV-2 spike D614G mutant: reconciling functional mechanisms through allosteric model of spike regulation | Full Text | References | PDF (5.2 MB) | EPUB
  • 1119 Views
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Article
In vitro and computational studies on the antiglycation activity of compounds isolated from antidiabetic Tetracera alnifolia stem bark
Kelly Oriakhi, Collins U. Ibeji, Emmanuel E. Essien, Nkeiruka Eluehike, Kissinger Orumwensodia, Patrick Uadia & Iqbal M. Choudhary
Pages: 9742-9751
Published online: 07 Jun 2021
AbstractforIn vitro and computational studies on the antiglycation activity of compounds isolated from antidiabetic Tetracera alnifolia stem bark | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 120 Views
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Article
Mechanistic insights into 5-lipoxygenase inhibition by pyocyanin: a molecular docking and molecular dynamics study
Saibharath Simha Reddy Santha & A. S. Vishwanathan
Pages: 9752-9760
Published online: 18 Jun 2021
AbstractforMechanistic insights into 5-lipoxygenase inhibition by pyocyanin: a molecular docking and molecular dynamics study | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 386 Views
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Article
Structural insights of the conserved “priming loop” of hepatitis B virus pre-genomic RNA
Regan M. LeBlanc, Wojciech K. Kasprzak, Andrew P. Longhini, Lukasz T. Olenginski, Fardokht Abulwerdi, Stefano Ginocchio, Brigit Shields, Julie Nyman, Maryia Svirydava, Claudia Del Vecchio, Joseph Ivanic, John S. Schneekloth Jr., Bruce A. Shapiro, Theodore Kwaku Dayie & Stuart F. J. Le Grice
Pages: 9761-9773
Published online: 22 Jun 2021
AbstractforStructural insights of the conserved “priming loop” of hepatitis B virus pre-genomic RNA | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 2578 Views
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Open Access
Article
Electronic and structural study of T315I mutated form in DFG-out conformation of BCR-ABL inhibitors
Washington A. Pereira, Érica C. M. Nascimento & João B. L. Martins
Pages: 9774-9788
Published online: 14 Jun 2021
AbstractforElectronic and structural study of T315I mutated form in DFG-out conformation of BCR-ABL inhibitors | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 240 Views
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Article
Quantitative structure-activity relationship and machine learning studies of 2-thiazolylhydrazone derivatives with anti-Cryptococcus neoformans activity
Philipe de Oliveira Fernandes, João Paulo A. Martins, Eduardo B. de Melo, Renata Barbosa de Oliveira, Thales Kronenberger & Vinícius Gonçalves Maltarollo
Pages: 9789-9800
Published online: 14 Jun 2021
AbstractforQuantitative structure-activity relationship and machine learning studies of 2-thiazolylhydrazone derivatives with anti-Cryptococcus neoformans activity | Full Text | References | PDF (2.3 MB) | EPUB
  • 195 Views
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Article
Combretum lanceolatum extract reverses anxiety and seizure behavior in adult zebrafish through GABAergic neurotransmission: an in vivo and in silico study
Antonio Wlisses da Silva, Maria Kueirislene A. Ferreira, Lucas Ramos Pereira, Emanuela L. Rebouças, Marnielle Rodrigues Coutinho, Joyce Dos, Reis Lima, Maria Izabel Florindo Guedes, Paulo N. Bandeira, Francisco Ernani A. Magalhães, Jane Eire S. A. de Menezes, Marcia Machado Marinho, Alexandre Magno Rodrigues Teixeira, Maria Teresa Salles Trevisan, Hélcio S. dos Santos & Emmanuel Silva Marinho
Pages: 9801-9814
Published online: 14 Jun 2021
AbstractforCombretum lanceolatum extract reverses anxiety and seizure behavior in adult zebrafish through GABAergic neurotransmission: an in vivo and in silico study | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 540 Views
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Article
Structure-based pharmacophore modeling, virtual screening and simulation studies for the identification of potent anticancerous phytochemical lead targeting cyclin-dependent kinase 2
Mala Sharma, Neha Sharma, Mohd Muddassir, Qazi Inamur Rahman, U. N. Dwivedi & Salman Akhtar
Pages: 9815-9832
Published online: 21 Jun 2021
AbstractforStructure-based pharmacophore modeling, virtual screening and simulation studies for the identification of potent anticancerous phytochemical lead targeting cyclin-dependent kinase 2 | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
  • 282 Views
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Article
Identification of potential inhibitors for LLM of Staphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies
Reena Kumari & Vikram Dalal
Pages: 9833-9847
Published online: 07 Jun 2021
AbstractforIdentification of potential inhibitors for LLM of Staphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 590 Views
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Article
A comparison on the biochemical activities of Fluorescein disodium, Rose Bengal and Rhodamine 101 in the light of DNA binding, antimicrobial and cytotoxic study
Mukti Mohammad, Ishita Saha, Kunal Pal, Parimal Karmakar, Prateek Pandya, Harun Al Rasid Gazi & Md. Maidul Islam
Pages: 9848-9859
Published online: 14 Jun 2021
AbstractforA comparison on the biochemical activities of Fluorescein disodium, Rose Bengal and Rhodamine 101 in the light of DNA binding, antimicrobial and cytotoxic study | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 202 Views
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Article
Hydrophobic quercetin encapsulated hemoglobin nanoparticles: formulation and spectroscopic characterization
Debashis Majumder, Shaon Roychoudhry, Somashree Kundu, Subrata Kumar Dey & Chabita Saha
Pages: 9860-9869
Published online: 07 Jun 2021
AbstractforHydrophobic quercetin encapsulated hemoglobin nanoparticles: formulation and spectroscopic characterization | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 145 Views
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Article
Effect of the main constituents of Pistacia lentiscus leaves against the DPPH radical and xanthine oxidase: experimental and theoretical study
Saliha Boucheffa, Widad Sobhi, Ayoub Attoui, Serkan Selli, Hasim Kelebek, Abderrahmane Semmeq & Yacine Benguerba
Pages: 9870-9884
Published online: 11 Jun 2021
AbstractforEffect of the main constituents of Pistacia lentiscus leaves against the DPPH radical and xanthine oxidase: experimental and theoretical study | Full Text | References | PDF (2.7 MB) | EPUB
  • 219 Views
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Article
Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches
Shalini Mathpal, Priyanka Sharma, Tushar Joshi, Tanuja Joshi, Veena Pande & Subhash Chandra
Pages: 9885-9896
Published online: 21 Jun 2021
AbstractforScreening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches | Full Text | References | PDF (2.7 MB) | EPUB
  • 245 Views
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Article
Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors
Amit Kumawat, Sadanandam Namsani, Debabrata Pramanik, Sudip Roy & Jayant K. Singh
Pages: 9897-9908
Published online: 22 Jun 2021
AbstractforIntegrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 1338 Views
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Article
Imaging of prostate cancer: optimizing affinity to prostate specific membrane antigen by spacer modifications in a tumor spheroid model
Mena Asha Krishnan, Amit Pandit, Rajesh Sharma & Venkatesh Chelvam
Pages: 9909-9930
Published online: 27 Jun 2021
AbstractforImaging of prostate cancer: optimizing affinity to prostate specific membrane antigen by spacer modifications in a tumor spheroid model | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
  • 313 Views
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Article
Periplaneta americana L. a potential source of traditional medicine: chemometric analysis, in vitro and in silico study
Suchismeeta Behera, Amulyaratna Behera, Suman Kumar Mekap, Chinmaya Chidananda Behera, Atul Kadam & Prafulla K. Mohanty
Pages: 9931-9947
Published online: 21 Jun 2021
AbstractforPeriplaneta americana L. a potential source of traditional medicine: chemometric analysis, in vitro and in silico study | Full Text | References | PDF (3.3 MB) | EPUB
  • 135 Views
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Article
Computational, chemical profiling and biochemical evaluation of antidiabetic potential of Parkia biglobosa stem bark extract in type 2 model of rats
Sunday O. Oyedemi, Kingsley Eze, Olayinka A. Aiyegoro, Raymond C. Ibeh, Gavin C. Ikechukwu, Shasank S. Swain, Emmanuel Ejiofor & Blessing O. Oyedemi
Pages: 9948-9961
Published online: 27 Jun 2021
AbstractforComputational, chemical profiling and biochemical evaluation of antidiabetic potential of Parkia biglobosa stem bark extract in type 2 model of rats | Full Text | References | PDF (2.6 MB) | EPUB
  • 225 Views
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Article
Experimental, and theoretical investigations on the structure and vibrational spectral analysis of oxalate complex of nicotinamide and computational scrutiny against prostate cancer
Arockia Jeya Yasmi Prabha E.Sangeetha R.Sangavi P.Langeswaran K.Athimoolam S.
Pages: 9962-9973
Published online: 18 Jun 2021
AbstractforExperimental, and theoretical investigations on the structure and vibrational spectral analysis of oxalate complex of nicotinamide and computational scrutiny against prostate cancer | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 86 Views
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Article
Synthesis, biological evaluation and molecular dynamics studies of oxadiazine derivatives as potential anti-hepatotoxic agents
Saleem Akbar, Subham Das, Ashif Iqubal & Bahar Ahmed
Pages: 9974-9991
Published online: 26 Jun 2021
AbstractforSynthesis, biological evaluation and molecular dynamics studies of oxadiazine derivatives as potential anti-hepatotoxic agents | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
  • 233 Views
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Article
Elucidation of the inhibitory activity of plant-derived SARS-CoV inhibitors and their potential as SARS-CoV-2 inhibitors
Martiniano Bello & Md. Kamrul Hasan
Pages: 9992-10004
Published online: 14 Jun 2021
AbstractforElucidation of the inhibitory activity of plant-derived SARS-CoV inhibitors and their potential as SARS-CoV-2 inhibitors | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 139 Views
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Article
Modeling structural interconversion in Alzheimers’ amyloid beta peptide with classical and intrinsically disordered protein force fields
Kingsley Y. Wu, David Doan, Marco Medrano & Chia-en A. Chang
Pages: 10005-10022
Published online: 21 Jun 2021
AbstractforModeling structural interconversion in Alzheimers’ amyloid beta peptide with classical and intrinsically disordered protein force fields | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
  • 411 Views
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Article
The molecular dynamics of possible inhibitors for SARS-CoV-2
Amir H. Irani, D. A. Steyn-Ross, Moira L. Steyn-Ross, Logan Voss & Jamie Sleigh
Pages: 10023-10032
Published online: 06 Jul 2021
AbstractforThe molecular dynamics of possible inhibitors for SARS-CoV-2 | Full Text | References | PDF (4.3 MB) | EPUB | Supplemental
  • 1160 Views
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Article
In silico screening of small molecule modulators and their binding studies against human sirtuin-6 protein
Sneha Jos, Snehal Aouti, Sruthi Unni, Vishnupriya Haridass, Hemanga Gogoi, Prashant Deshmukh, Balasundaram Padmanabhan & Sivaraman Padavattan
Pages: 10033-10044
Published online: 14 Jun 2021
AbstractforIn silico screening of small molecule modulators and their binding studies against human sirtuin-6 protein | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 265 Views
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Article
The novel tetrahydropyrimidine derivative as inhibitor of SARS CoV-2: synthesis, modeling and molecular docking analysis
Zuhal Karagoz Genç, Murat Genç, Bünyemin Çoşut & Mehmet Turgut
Pages: 10045-10056
Published online: 26 Jun 2021
AbstractforThe novel tetrahydropyrimidine derivative as inhibitor of SARS CoV-2: synthesis, modeling and molecular docking analysis | Full Text | References | PDF (2.9 MB) | EPUB
  • 369 Views
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Article
Absorption of daunorubicin and etoposide drugs by hydroxylated and carboxylated carbon nanotube for drug delivery: theoretical and experimental studies
Sara Eskandari, Abolfazl Barzegar & Karim Mahnam
Pages: 10057-10064
Published online: 24 Jun 2021
AbstractforAbsorption of daunorubicin and etoposide drugs by hydroxylated and carboxylated carbon nanotube for drug delivery: theoretical and experimental studies | Full Text | References | PDF (1,022.5 KB) | EPUB
  • 190 Views
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Article
In silico analysis of glycosylation pattern in 5th-6th repeat sequence of reelin glycoprotein
Ramiz Demir & Remziye Deveci
Pages: 10065-10073
Published online: 14 Jun 2021
AbstractforIn silico analysis of glycosylation pattern in 5th-6th repeat sequence of reelin glycoprotein | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 357 Views
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Article
Structural and functional role of invariant water molecules in matrix metalloproteinases: a data-mining approach
Hemant Kumar, Suraj Kumar Mandal, Prerana Gogoi & Shankar Prasad Kanaujia
Pages: 10074-10085
Published online: 14 Jun 2021
AbstractforStructural and functional role of invariant water molecules in matrix metalloproteinases: a data-mining approach | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 431 Views
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Article
Inhibition effect of thymoquinone and lycopene compounds on glutathione reductase enzyme activity purified from human erythrocytes
Eser Ciftci, Vedat Turkoglu & Zehra Bas
Pages: 10086-10093
Published online: 17 Jun 2021
AbstractforInhibition effect of thymoquinone and lycopene compounds on glutathione reductase enzyme activity purified from human erythrocytes | Full Text | References | PDF (1.2 MB) | EPUB
  • 264 Views
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Article
Investigations on the binding specificity of β-galactoside analogues with human galectin-1 using molecular dynamics simulations
J. Jino Blessy, N. R. Siva Shanmugam, K. Veluraja & M. Michael Gromiha
Pages: 10094-10105
Published online: 05 Jul 2021
AbstractforInvestigations on the binding specificity of β-galactoside analogues with human galectin-1 using molecular dynamics simulations | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 274 Views
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Article
New putative therapeutic targets against Serratia marcescens using reverse vaccinology and subtractive genomics
Ligia Carolina da Silva Prado, Andrei Giacchetto Felice, Thaís Cristina Vilela Rodrigues, Sandeep Tiwari, Bruno Silva Andrade, Rodrigo Bentes Kato, Carlo José Freire Oliveira, Marcos Vinicius Silva, Debmalya Barh, Vasco Ariston de Carvalho Azevedo, Arun Kumar Jaiswal & Siomar de Castro Soares
Pages: 10106-10121
Published online: 30 Jun 2021
AbstractforNew putative therapeutic targets against Serratia marcescens using reverse vaccinology and subtractive genomics | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 383 Views
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Article
Emetine, a potent alkaloid for the treatment of SARS-CoV-2 targeting papain-like protease and non-structural proteins: pharmacokinetics, molecular docking and dynamic studies
Mejdi Snoussi, Alaeddine Redissi, Amor Mosbah, Vincenzo De Feo, Mohd Adnan, Kaïss Aouadi, Mousa Alreshidi, Mitesh Patel, Adel Kadri & Emira Noumi
Pages: 10122-10135
Published online: 13 Jul 2021
AbstractforEmetine, a potent alkaloid for the treatment of SARS-CoV-2 targeting papain-like protease and non-structural proteins: pharmacokinetics, molecular docking and dynamic studies | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 437 Views
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Article
Comparative genomics of Bordetella pertussis and prediction of new vaccines and drug targets
Andrei G. Felice, Leonardo N. Q. Santos, Ian Kolossowski, Felipe L. Zen, Leandro G. Alves, Thaís C. V. Rodrigues, Ligia C. S. Prado, Arun K. Jaiswal, Sandeep Tiwari, Fábio M. Miranda, Rommel T. J. Ramos, Vasco Azevedo, Carlo J. F. Oliveira, Leandro J. Benevides & Siomar C. Soares
Pages: 10136-10152
Published online: 22 Jun 2021
AbstractforComparative genomics of Bordetella pertussis and prediction of new vaccines and drug targets | Full Text | References | PDF (5.5 MB) | EPUB | Supplemental
  • 370 Views
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Article
Molecular dynamic and in vitro evaluation of chitosan/tripolyphosphate nanoparticles as an insulin delivery system at two different pH values
Mojgan Nejabat, Mohammad Reza Kalani, Masoud Nejabat & Farzin Hadizadeh
Pages: 10153-10161
Published online: 22 Jun 2021
AbstractforMolecular dynamic and in vitro evaluation of chitosan/tripolyphosphate nanoparticles as an insulin delivery system at two different pH values | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 152 Views
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Article
Computational study of novel inhibitory molecule, 1-(4-((2S,3S)-3-amino-2-hydroxy-4-phenylbutyl)piperazin-1-yl)-3-phenylurea, with high potential to competitively block ATP binding to the RNA dependent RNA polymerase of SARS-CoV-2 virus
Prem Prakash Sharma, Sumit Kumar, Sukrit Srivastava, Mitul Srivastava, Babban Jee, Nikolay Yu. Gorobets, Dhruv Kumar, Mukesh Kumar, Shailendra Asthana, Peng Zhang, Poonam, Martin Zoltner & Brijesh Rathi
Pages: 10162-10180
Published online: 21 Jun 2021
AbstractforComputational study of novel inhibitory molecule, 1-(4-((2S,3S)-3-amino-2-hydroxy-4-phenylbutyl)piperazin-1-yl)-3-phenylurea, with high potential to competitively block ATP binding to the RNA dependent RNA polymerase of SARS-CoV-2 virus | Full Text | References | PDF (5.8 MB) | EPUB | Supplemental
  • 211 Views
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Article
Structural basis for the binding of a selective inverse agonist AF64394 with the human G-protein coupled receptor 3 (GPR3)
Bharathi & Kuldeep K. Roy
Pages: 10181-10190
Published online: 23 Jun 2021
AbstractforStructural basis for the binding of a selective inverse agonist AF64394 with the human G-protein coupled receptor 3 (GPR3) | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 364 Views
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Article
Inhibitory activity of marine sponge metabolites on SARS-CoV-2 RNA dependent polymerase: virtual screening and molecular dynamics simulation
Hani S. H. Mohammed Ali, Hisham N. Altayb, Ahmad Firoz, Ahmed Atef Mohamed Bayoumi, Abdelfatteh El Omri & Kamel Chaieb
Pages: 10191-10202
Published online: 21 Jun 2021
AbstractforInhibitory activity of marine sponge metabolites on SARS-CoV-2 RNA dependent polymerase: virtual screening and molecular dynamics simulation | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 241 Views
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Article
Curcumin arrests G-quadruplex in the nuclear hyper-sensitive III1 element of c-MYC oncogene leading to apoptosis in metastatic breast cancer cells
Ananya Roy, Oishika Chatterjee, Nilanjan Banerjee, Tanaya Roychowdhury, Gopa Dhar, Gopeswar Mukherjee & Subhrangsu Chatterjee
Pages: 10203-10219
Published online: 30 Jun 2021
AbstractforCurcumin arrests G-quadruplex in the nuclear hyper-sensitive III1 element of c-MYC oncogene leading to apoptosis in metastatic breast cancer cells | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 443 Views
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Article
Azoles containing naphthalene with activity against Gram-positive bacteria: in vitro studies and in silico predictions for flavohemoglobin inhibition
Suat Sari, Suna Sabuncuoğlu, Ebru Koçak Aslan, Ahmet Avci, Didem Kart, Zeynep Özdemir, M. Fahir Acar, Burcu Sayoğlu, M. Abdullah Alagöz, Arzu Karakurt & Sevim Dalkara
Pages: 10220-10229
Published online: 17 Jun 2021
AbstractforAzoles containing naphthalene with activity against Gram-positive bacteria: in vitro studies and in silico predictions for flavohemoglobin inhibition | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 425 Views
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Article
In-silico evaluations of the isolated phytosterols from polygonum hydropiper L against BACE1 and MAO drug targets
Muhammad Ayaz, Abdul Wadood, Abdul Sadiq, Farhat Ullah, Olga Anichkina & Mehreen Ghufran
Pages: 10230-10238
Published online: 23 Jun 2021
AbstractforIn-silico evaluations of the isolated phytosterols from polygonum hydropiper L against BACE1 and MAO drug targets | Full Text | References | PDF (2.6 MB) | EPUB
  • 337 Views
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Article
Study of potentiality of dexamethasone and its derivatives against Covid-19
Debanjan Mitra, Manish Paul, Hrudayanath Thatoi & Pradeep K. Das Mohapatra
Pages: 10239-10249
Published online: 28 Jun 2021
AbstractforStudy of potentiality of dexamethasone and its derivatives against Covid-19 | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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Article
Molecular dynamics simulations provide structural insight into binding of cyclic dinucleotides to human STING protein
Zahra Aliakbar Tehrani, Lubomír Rulíšek & Jiří Černý
Pages: 10250-10264
Published online: 30 Jun 2021
AbstractforMolecular dynamics simulations provide structural insight into binding of cyclic dinucleotides to human STING protein | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
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Article
Synthesis, antioxidant, in silico and computational investigation of 2,5-dihydroxyacetophenone derived chloro-substituted hydroxychalcones, hydroxyflavanones and hydroxyflavindogenides
Aysha Siddiqa, Affifa Tajammal, Ahmad Irfan, Munawar Ali Munawar, Muhammad Azam & Muhammad Asim Raza Basra
Pages: 10265-10277
Published online: 28 Jun 2021
AbstractforSynthesis, antioxidant, in silico and computational investigation of 2,5-dihydroxyacetophenone derived chloro-substituted hydroxychalcones, hydroxyflavanones and hydroxyflavindogenides | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 361 Views
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Article
Carbazole-based semicarbazones and hydrazones as multifunctional anti-Alzheimer agents
Kishan B. Patel, Dushyant V. Patel, Nirav R. Patel, Ashish M. Kanhed, Divya M. Teli, Bhumi Gandhi, Bhavik S. Shah, Bharat N. Chaudhary, Navnit K. Prajapati, Kirti V. Patel & Mange Ram Yadav
Pages: 10278-10299
Published online: 02 Jul 2021
AbstractforCarbazole-based semicarbazones and hydrazones as multifunctional anti-Alzheimer agents | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
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Article
Structure and dynamics of major histocompatibility class Ib molecule H2-M3 complexed with mitochondrial-derived peptides
Arne Strand, San-Tai Shen, Diana R. Tomchick, Junmei Wang, Chyung-Ru Wang & Johann Deisenhofer
Pages: 10300-10312
Published online: 28 Jun 2021
AbstractforStructure and dynamics of major histocompatibility class Ib molecule H2-M3 complexed with mitochondrial-derived peptides | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
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Article
The structural features of poly(dG-dC).poly(dG-dC) at complexation with some porphyrins
Gayane V. Ananyan, Nelli H. Karapetyan & Yeva B. Dalyan
Pages: 10313-10318
Published online: 01 Jul 2021
AbstractforThe structural features of poly(dG-dC).poly(dG-dC) at complexation with some porphyrins | Full Text | References | PDF (1.1 MB) | EPUB
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Article
Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies
Asifa Khan, Taj Mohammad, Anas Shamsi, Afzal Hussain, Mohamed F. Alajmi, Syed Akhtar Husain, Mohammad Askandar Iqbal & Md. Imtaiyaz Hassan
Pages: 10319-10331
Published online: 28 Jun 2021
AbstractforIdentification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies | Full Text | References | PDF (3.1 MB) | EPUB
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Article
Structure-based virtual screening, molecular dynamics simulation and in vitro evaluation to identify inhibitors against NAMPT
Shruti Panwar, Anita Kumari, Hitesh Kumar, Anoop Kumar Tiwari, Prabhanshu Tripathi & Shailendra Asthana
Pages: 10332-10344
Published online: 06 Jul 2021
AbstractforStructure-based virtual screening, molecular dynamics simulation and in vitro evaluation to identify inhibitors against NAMPT | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 323 Views
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Article
Comprehensive profiling of aroma imparting biomolecules in foliar extract of Hibiscus fragrans Roxburgh: a metabologenesis perspective
Sourav Chakraborty, Soumya Majumder, Arindam Ghosh & Malay Bhattacharya
Pages: 10345-10358
Published online: 05 Jul 2021
AbstractforComprehensive profiling of aroma imparting biomolecules in foliar extract of Hibiscus fragrans Roxburgh: a metabologenesis perspective | Full Text | References | PDF (3 MB) | EPUB
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Article
pH and non-covalent ligand binding modulate Zika virus NS2B/NS3 protease binding site residues: Discoveries from MD and constant pH MD simulations
Lucianna H. Santos, Ernesto R. Caffarena & Rafaela S. Ferreira
Pages: 10359-10372
Published online: 27 Jun 2021
AbstractforpH and non-covalent ligand binding modulate Zika virus NS2B/NS3 protease binding site residues: Discoveries from MD and constant pH MD simulations | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 229 Views
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Article
Structure-activity relationship of antioxidant prenylated (iso)flavonoid-type compounds: quantum chemistry and molecular docking studies
Houssem Boulebd
Pages: 10373-10382
Published online: 28 Jun 2021
AbstractforStructure-activity relationship of antioxidant prenylated (iso)flavonoid-type compounds: quantum chemistry and molecular docking studies | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 263 Views
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Article
In vitro and in silico analysis of Thymus serpyllum essential oil as bioactivity enhancer of antibacterial and antifungal agents
Deeksha Salaria, Rajan Rolta, Chirag N. Patel, Kamal Dev, Anuradha Sourirajan & Vikas Kumar
Pages: 10383-10402
Published online: 08 Jul 2021
AbstractforIn vitro and in silico analysis of Thymus serpyllum essential oil as bioactivity enhancer of antibacterial and antifungal agents | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 397 Views
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Article
Finding potential inhibitors against RNA-dependent RNA polymerase (RdRp) of bovine ephemeral fever virus (BEFV): an in-silico study
Shruti Pyasi, Nisha Amarnath Jonniya, Md Fulbabu Sk, Debasis Nayak & Parimal Kar
Pages: 10403-10421
Published online: 08 Jul 2021
AbstractforFinding potential inhibitors against RNA-dependent RNA polymerase (RdRp) of bovine ephemeral fever virus (BEFV): an in-silico study | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
  • 361 Views
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Article
Discovery of novel ALK2 inhibitors of pyrazolo-pyrimidines: A computational study
Vivek Asati, Sanjay K. Bharti, Ratnesh Das, Varsha Kashaw & Sushil Kumar Kashaw
Pages: 10422-10436
Published online: 06 Jul 2021
AbstractforDiscovery of novel ALK2 inhibitors of pyrazolo-pyrimidines: A computational study | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 176 Views
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Article
In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2
Mithun Rudrapal, Abdul Rashid Issahaku, Clement Agoni, Atul R. Bendale, Akhil Nagar, Mahmoud E. S. Soliman & Deepak Lokwani
Pages: 10437-10453
Published online: 28 Jun 2021
AbstractforIn silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2 | Full Text | References | PDF (4.8 MB) | EPUB
  • 421 Views
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Article
Comparative analysis of SARS-CoV-2 envelope viroporin mutations from COVID-19 deceased and surviving patients revealed implications on its ion-channel activities and correlation with patient mortality
Tayyeba Rizwan, Akansha Kothidar, Himanshu Meghwani, Vaibhav Sharma, Rahul Shobhawat, Rajpal Saini, Hemendra Kumar Vaishnav, Vikramaditya Singh, Mukut Pratap, Hitaishi Sihag, Shakti Kumar, Joy Kumar Dey & Sanjay Kumar Dey
Pages: 10454-10469
Published online: 06 Jul 2021
AbstractforComparative analysis of SARS-CoV-2 envelope viroporin mutations from COVID-19 deceased and surviving patients revealed implications on its ion-channel activities and correlation with patient mortality | Full Text | References | PDF (5 MB) | EPUB | Supplemental
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Article
Catechin isolated from faba beans (Vicia faba L.): insights from oxidative stress and hypoglycemic effect in yeast cells through confocal microscopy, flow cytometry, and in silico strategy
Dhiraj Kumar Choudhary, Navaneet Chaturvedi, Amit Singh & Abha Mishra
Pages: 10470-10480
Published online: 30 Jun 2021
AbstractforCatechin isolated from faba beans (Vicia faba L.): insights from oxidative stress and hypoglycemic effect in yeast cells through confocal microscopy, flow cytometry, and in silico strategy | Full Text | References | PDF (2.2 MB) | EPUB
  • 221 Views
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Review Article
Structure- and ligand-based drug design methods for the modeling of antimalarial agents: a review of updates from 2012 onwards
Vivek K. Vyas, Sapna Bhati, Shivani Patel & Manjunath Ghate
Pages: 10481-10506
Published online: 15 Jun 2021
AbstractforStructure- and ligand-based drug design methods for the modeling of antimalarial agents: a review of updates from 2012 onwards | Full Text | References | PDF (3.2 MB) | EPUB
  • 669 Views
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Rapid Communication
Identification of mungbean yellow mosaic India virus (MYMIV) Rep interacting partners using phage display and influence of Arabidopsis thaliana MCM3 on geminivirus DNA replication
Irum Rizvi, Malik Hisamuddin, Ajamaluddin Malik & Rizwan Hasan Khan
Pages: 10507-10517
Published online: 14 Jun 2021
AbstractforIdentification of mungbean yellow mosaic India virus (MYMIV) Rep interacting partners using phage display and influence of Arabidopsis thaliana MCM3 on geminivirus DNA replication | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
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