Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 21 (2022)

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Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 21 (2022)

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Research Articles

Article
Design, synthesis, and molecular dynamics simulation studies of quinoline derivatives as protease inhibitors against SARS-CoV-2
Vishal K. Singh, Himani Chaurasia, Priyanka Kumari, Anup Som, Richa Mishra, Ritika Srivastava, Farha Naaz, Anuradha Singh & Ramendra K. Singh
Pages: 10519-10542
Published online: 12 Jul 2021
AbstractforDesign, synthesis, and molecular dynamics simulation studies of quinoline derivatives as protease inhibitors against SARS-CoV-2 | Full Text | References | PDF (6.1 MB) | EPUB | Supplemental
  • 443 Views
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Article
In silico identification of antidiabetic target for phytochemicals of A. marmelos and mechanistic insights by molecular dynamics simulations
Priyanka Sharma, Tushar Joshi, Shalini Mathpal, Subhash Chandra & Sushma Tamta
Pages: 10543-10560
Published online: 06 Jul 2021
AbstractforIn silico identification of antidiabetic target for phytochemicals of A. marmelos and mechanistic insights by molecular dynamics simulations | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
  • 365 Views
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Article
Molecular docking and simulation studies of flavonoid compounds against PBP-2a of methicillin‐resistant Staphylococcusaureus
Abhishek Kumar Verma, Sk. Faisal Ahmed, Md. Shahadat Hossain, Ali Asger Bhojiya, Ankita Mathur, Sudhir K. Upadhyay, Abhishek K. Srivastava, Naveen Kumar Vishvakarma, Mayadhar Barik, Md. Mizanur Rahaman & Newaz Mohammed Bahadur
Pages: 10561-10577
Published online: 09 Jul 2021
AbstractforMolecular docking and simulation studies of flavonoid compounds against PBP-2a of methicillin‐resistant Staphylococcusaureus | Full Text | References | PDF (5.6 MB) | EPUB | Supplemental
  • 1097 Views
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Article
Immunoinformatics based design and prediction of proteome-wide killer cell epitopes of Leishmania donovani: Potential application in vaccine development
Mohammad Kashif, Sumit Kumar Hira & Partha Pratim Manna
Pages: 10578-10591
Published online: 05 Jul 2021
AbstractforImmunoinformatics based design and prediction of proteome-wide killer cell epitopes of Leishmania donovani: Potential application in vaccine development | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 167 Views
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Article
An enhanced methodology for predicting protein-protein interactions between human and hepatitis C virus via ensemble learning algorithms
Xin Liu, Liang Wang, Cheng-Hao Liang, Ya-Ping Lu, Ting Yang & Xiao Zhang
Pages: 10592-10602
Published online: 11 Jul 2021
AbstractforAn enhanced methodology for predicting protein-protein interactions between human and hepatitis C virus via ensemble learning algorithms | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 165 Views
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Article
In silico modeling and empirical study of 4-n-Butylresorcinol nanoliposome formulation
Rini Dwiastuti, Muhammad Radifar, Dina Christin Ayuning Putri, Florentinus Dika Octa Riswanto & Maywan Hariono
Pages: 10603-10613
Published online: 08 Jul 2021
AbstractforIn silico modeling and empirical study of 4-n-Butylresorcinol nanoliposome formulation | Full Text | References | PDF (2.3 MB) | EPUB
  • 125 Views
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Article
Observing reorientation dynamics with Time-Resolved fluorescence and molecular dynamics in varying periodic boundary conditions
Gouri S. Jas, Ed W. Childs, C. Russell Middaugh & Krzysztof Kuczera
Pages: 10614-10628
Published online: 24 Jul 2021
AbstractforObserving reorientation dynamics with Time-Resolved fluorescence and molecular dynamics in varying periodic boundary conditions | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 147 Views
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Article
Plant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study
Dharmendra Kashyap, Shweta Jakhmola, Deeksha Tiwari, Rajesh Kumar, N. S. Hari Narayana Moorthy, Manivannan Elangovan, Natércia F. Brás & Hem Chandra Jha
Pages: 10629-10650
Published online: 06 Jul 2021
AbstractforPlant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study | Full Text | References | PDF (6 MB) | EPUB | Supplemental
  • 653 Views
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Article
Spectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: a potent candidate for nonlinear optical applications and Alzheimer’s drug
Stève-Jonathan Koyambo-Konzapa, Gilbert Yvon Mbesse Kongbonga, Premkumar R, Berthelot Saïd Duvalier Ramlina Vamhindi, Mama Nsangou & A. Milton Franklin Benial
Pages: 10651-10664
Published online: 15 Jul 2021
AbstractforSpectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: a potent candidate for nonlinear optical applications and Alzheimer’s drug | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 216 Views
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Article
In silico identification of potential Hsp90 inhibitors via ensemble docking, DFT and molecular dynamics simulations
Saba Rezvani, Ahmad Ebadi & Nima Razzaghi-Asl
Pages: 10665-10676
Published online: 21 Jul 2021
AbstractforIn silico identification of potential Hsp90 inhibitors via ensemble docking, DFT and molecular dynamics simulations | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 369 Views
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Article
Tuning the structural and catalytic properties of copper(II)-based complexes containing pyridine-2,6-diimines
Mohamed M. Ibrahim, Shaban Y. Shaban, Ahmed A. Amer, Soha F. Mohamed, Ahmed M. Fathy, Sami A. Al-Harbi & Abd El-Motaleb M. Ramadan
Pages: 10677-10695
Published online: 26 Aug 2021
AbstractforTuning the structural and catalytic properties of copper(II)-based complexes containing pyridine-2,6-diimines | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 168 Views
  • 1 CrossRef citations
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Article
In silico design of epitope-based peptide vaccine against non-typhoidal Salmonella through immunoinformatic approaches
Md. Chayan Ali, Mst. Shanzeda Khatun, Sultana Israt Jahan, Raju Das, Yeasmin Akter Munni, Md Mafizur Rahman & Raju Dash
Pages: 10696-10714
Published online: 11 Jul 2021
AbstractforIn silico design of epitope-based peptide vaccine against non-typhoidal Salmonella through immunoinformatic approaches | Full Text | References | PDF (5 MB) | EPUB | Supplemental
  • 347 Views
  • 2 CrossRef citations
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Article
Bio-inspired nickel nanoparticles of pyrimidine-Schiff base: In vitro anticancer, BSA and DNA interactions, molecular docking and antioxidant studies
Paulraj Adwin Jose, Murugesan Sankarganesh, Jeyaraj Dhaveethu Raja, Gurusamy Sankararaj Senthilkumar, Radhakrishnan Nandini Asha, Samuelraj Johnson Raja & Clarence Dorothy Sheela
Pages: 10715-10729
Published online: 09 Jul 2021
AbstractforBio-inspired nickel nanoparticles of pyrimidine-Schiff base: In vitro anticancer, BSA and DNA interactions, molecular docking and antioxidant studies | Full Text | References | PDF (4.7 MB) | EPUB
  • 275 Views
  • 3 CrossRef citations
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Article
Synthesis, α-amylase and α-glucosidase inhibition and molecular docking studies of indazole derivatives
Muhammad Nawaz, Muhammad Taha, Faiza Qureshi, Nisar Ullah, Manikandan Selvaraj, Sumaira Shahzad, Sridevi Chigurupati, Samar A. Abubshait, Tauqir Ahmad, Sampath Chinnam & Soleiman Hisaindee
Pages: 10730-10740
Published online: 31 Aug 2021
AbstractforSynthesis, α-amylase and α-glucosidase inhibition and molecular docking studies of indazole derivatives | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
  • 458 Views
  • 7 CrossRef citations
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Article
Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations
Jishan Khan, Shahenur Alam Sakib, Shafi Mahmud, Zidan Khan, Mohammad Nazmul Islam, Mahfuz Ahmed Sakib, Talha Bin Emran & Jesus Simal-Gandara
Pages: 10741-10752
Published online: 19 Jul 2021
AbstractforIdentification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations | Full Text | References | PDF (2.4 MB) | EPUB
  • 600 Views
  • 19 CrossRef citations
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Article
Computational studies on phylogeny and drug designing using molecular simulations for COVID-19
Faisal Nabi, Owais Ahmad, Yawar Ali Khan, Anas Nabi, Hashmi Md Amiruddin, Faizan Abul Qais, Aiman Masroor, Malik Hisamuddin, Vladimir N. Uversky & Rizwan Hasan Khan
Pages: 10753-10762
Published online: 19 Jul 2021
AbstractforComputational studies on phylogeny and drug designing using molecular simulations for COVID-19 | Full Text | References | PDF (2.2 MB) | EPUB
  • 485 Views
  • 7 CrossRef citations
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Article
One microsecond MD simulations of the SARS-CoV-2 main protease and hydroxychloroquine complex reveal the intricate nature of binding
Prateek Kumar, Taniya Bhardwaj, Ankur Kumar, Neha Garg & Rajanish Giri
Pages: 10763-10770
Published online: 29 Jul 2021
AbstractforOne microsecond MD simulations of the SARS-CoV-2 main protease and hydroxychloroquine complex reveal the intricate nature of binding | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 198 Views
  • 2 CrossRef citations
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Article
Dietary factors and SARS-CoV-2 contagion: in silico studies on modulation of viral and host proteins by spice actives
Kottapalli Srividya, Snober S. Mir, Saravanamuthu Thiyagarajan & Aamir Nazir
Pages: 10771-10782
Published online: 13 Jul 2021
AbstractforDietary factors and SARS-CoV-2 contagion: in silico studies on modulation of viral and host proteins by spice actives | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 223 Views
  • 1 CrossRef citations
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Article
Data mining and network analysis reveals C-X-C chemokine receptor type 5 is involved in the pathophysiology of age-related macular degeneration
Madhu Sudhana Saddala, Anton Lennikov, Anthony Mukwaya, Xu Yang, Shibo Tang & Hu Huang
Pages: 10783-10792
Published online: 09 Jul 2021
AbstractforData mining and network analysis reveals C-X-C chemokine receptor type 5 is involved in the pathophysiology of age-related macular degeneration | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 248 Views
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Article
Non-equilibrium molecular dynamics study of human aquaporin-2 in the static external electric fields
Hooman Hadidi & Reza Kamali
Pages: 10793-10801
Published online: 09 Jul 2021
AbstractforNon-equilibrium molecular dynamics study of human aquaporin-2 in the static external electric fields | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 111 Views
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Article
A DFT study on OH radical scavenging activities of eriodictyol, Isosakuranetin and pinocembrin
Şaban Erdoğan & Dilara Özbakır Işın
Pages: 10802-10811
Published online: 21 Jul 2021
AbstractforA DFT study on OH radical scavenging activities of eriodictyol, Isosakuranetin and pinocembrin | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 445 Views
  • 2 CrossRef citations
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Article
Drug repurposing based novel anti-leishmanial drug screening using in-silico and in-vitro approaches
Praveen Rai, Hemant Arya, Satabdi Saha, Diwakar Kumar & Tarun Kumar Bhatt
Pages: 10812-10820
Published online: 11 Jul 2021
AbstractforDrug repurposing based novel anti-leishmanial drug screening using in-silico and in-vitro approaches | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 370 Views
  • 3 CrossRef citations
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Article
Structural insights into the mechanism of human methyltransferase hPRMT4
Amar Pratap Singh, Rakesh Kumar & Dinesh Gupta
Pages: 10821-10834
Published online: 24 Jul 2021
AbstractforStructural insights into the mechanism of human methyltransferase hPRMT4 | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 383 Views
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Article
A detailed theoretical exploration on the THR-β binding affinities and antioxidant activity of some halogenated bisphenols
Saman Zare Gheshlaghi, Ali Ebrahimi & Zeinab Faghih
Pages: 10835-10851
Published online: 19 Jul 2021
AbstractforA detailed theoretical exploration on the THR-β binding affinities and antioxidant activity of some halogenated bisphenols | Full Text | References | PDF (4.5 MB) | EPUB | Supplemental
  • 208 Views
  • 1 CrossRef citations
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Article
Understanding the co-evolutionary molecular mechanisms of resistance in the HIV-1 Gag and protease
Veronna Marie & Michelle Gordon
Pages: 10852-10861
Published online: 12 Jul 2021
AbstractforUnderstanding the co-evolutionary molecular mechanisms of resistance in the HIV-1 Gag and protease | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 148 Views
  • 1 CrossRef citations
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Article
Polymorphisms at site 469 of B-RAF protein associated with skin melanoma may be correlated with dabrafenib resistance: An in silico study
Samadrita Chatterjee, Rajkumar Chakraborty & Yasha Hasija
Pages: 10862-10877
Published online: 19 Jul 2021
AbstractforPolymorphisms at site 469 of B-RAF protein associated with skin melanoma may be correlated with dabrafenib resistance: An in silico study | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 174 Views
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Article
Unveiling the mechanistic roles of chlorine substituted phthalazinone-based compounds containing chlorophenyl moiety towards the differential inhibition of poly (ADP-ribose) polymerase-1 in the treatment of lung cancer
Felix O. Okunlola, Fisayo A. Olotu & Mahmoud E. S. Soliman
Pages: 10878-10886
Published online: 31 Aug 2021
AbstractforUnveiling the mechanistic roles of chlorine substituted phthalazinone-based compounds containing chlorophenyl moiety towards the differential inhibition of poly (ADP-ribose) polymerase-1 in the treatment of lung cancer | Full Text | References | PDF (1.8 MB) | EPUB
  • 180 Views
  • 1 CrossRef citations
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Article
Network pharmacological evaluation of Withania somnifera bioactive phytochemicals for identifying novel potential inhibitors against neurodegenerative disorder
Sonu Pahal, Ayushi Gupta, Princy Choudhary, Amit Chaudhary & Sangeeta Singh
Pages: 10887-10898
Published online: 19 Jul 2021
AbstractforNetwork pharmacological evaluation of Withania somnifera bioactive phytochemicals for identifying novel potential inhibitors against neurodegenerative disorder | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 534 Views
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Article
Impact of F80M and F83M mutations on the functionality of fluoride ion channel elucidated in microsecond level molecular dynamic simulation
Pulala Raghuveer Yadav & Syed Hussain Basha
Pages: 10899-10904
Published online: 31 Aug 2021
AbstractforImpact of F80M and F83M mutations on the functionality of fluoride ion channel elucidated in microsecond level molecular dynamic simulation | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 140 Views
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Article
Protein degradation: a novel computational approach to design protein degrader probes for main protease of SARS-CoV-2
Muhammed Shaheer, Ravi Singh & M. Elizabeth Sobhia
Pages: 10905-10917
Published online: 30 Jul 2021
AbstractforProtein degradation: a novel computational approach to design protein degrader probes for main protease of SARS-CoV-2 | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 1363 Views
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Article
An insight into the binding mechanism of Viprinin and its morpholine and piperidine derivatives with HIV-1 Vpr: molecular dynamics simulation, principal component analysis and binding free energy calculation study
Satyabrata Majumder & Kalyan Giri
Pages: 10918-10930
Published online: 23 Jul 2021
AbstractforAn insight into the binding mechanism of Viprinin and its morpholine and piperidine derivatives with HIV-1 Vpr: molecular dynamics simulation, principal component analysis and binding free energy calculation study | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 218 Views
  • 3 CrossRef citations
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Article
Childhood type 1 diabetes mellitus and risk factor of interactions between dietary cow’s milk intake and HLA-DR3/DR4 genotype
Yasmine Benslama, Nouria Dennouni-Medjati, Majda Dali-Sahi, Fatima Zahra Meziane & Yahia Harek
Pages: 10931-10939
Published online: 20 Jul 2021
AbstractforChildhood type 1 diabetes mellitus and risk factor of interactions between dietary cow’s milk intake and HLA-DR3/DR4 genotype | Full Text | References | PDF (856.1 KB) | EPUB
  • 183 Views
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Article
Molecular insights into MYO3A kinase domain variants explain variability in both severity and progression of DFNB30 hearing impairment
Amal Souissi, Dorra Abdelmalek Driss, Imen Chakchouk, Mariem Ben Said, Ikhlas Ben Ayed, Mohamed Ali Mosrati, Ines Elloumi, Abdelaziz Tlili, Sami Aifa & Saber Masmoudi
Pages: 10940-10951
Published online: 23 Aug 2021
AbstractforMolecular insights into MYO3A kinase domain variants explain variability in both severity and progression of DFNB30 hearing impairment | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 156 Views
  • 1 CrossRef citations
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Article
Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase
Y. Sheena Mary, Y. Shyma Mary, Stevan Armaković, Sanja J. Armaković, Rohitash Yadav, Ismail Celik & Razieh Razavi
Pages: 10952-10961
Published online: 19 Jul 2021
AbstractforInvestigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 237 Views
  • 4 CrossRef citations
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Article
In silico approach to target PI3K/Akt/mTOR axis by selected Olea europaea phenols in PIK3CA mutant colorectal cancer
Arindam Sain, Thirukumaran Kandasamy & Debdut Naskar
Pages: 10962-10977
Published online: 23 Jul 2021
AbstractforIn silico approach to target PI3K/Akt/mTOR axis by selected Olea europaea phenols in PIK3CA mutant colorectal cancer | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
  • 430 Views
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Article
Functional binding dynamics relevant to the evolution of zoonotic spillovers in endemic and emergent Betacoronavirus strains
Patrick Rynkiewicz, Miranda L. Lynch, Feng Cui, André O. Hudson & Gregory A. Babbitt
Pages: 10978-10996
Published online: 21 Jul 2021
AbstractforFunctional binding dynamics relevant to the evolution of zoonotic spillovers in endemic and emergent Betacoronavirus strains | Full Text | References | PDF (5 MB) | EPUB | Supplemental
  • 197 Views
  • 3 CrossRef citations
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Article
Structure-function correlations and system dynamics in oxygenic photosynthesis: classical perspectives and murburn precepts
Kelath Murali Manoj, Nikolai Mikhailovich Bazhin, Vivian David Jacob, Abhinav Parashar, Daniel Andrew Gideon & Afsal Manekkathodi
Pages: 10997-11023
Published online: 29 Jul 2021
AbstractforStructure-function correlations and system dynamics in oxygenic photosynthesis: classical perspectives and murburn precepts | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
  • 153 Views
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Article
Validating the predictions of murburn model for oxygenic photosynthesis: Analyses of ligand-binding to protein complexes and cross-system comparisons
Kelath Murali Manoj, Daniel Andrew Gideon, Abhinav Parashar, Vijay Nirusimhan, Pushparaj Annadurai, Vivian David Jacob & Afsal Manekkathodi
Pages: 11024-11056
Published online: 30 Jul 2021
AbstractforValidating the predictions of murburn model for oxygenic photosynthesis: Analyses of ligand-binding to protein complexes and cross-system comparisons | Full Text | References | PDF (6 MB) | EPUB | Supplemental
  • 213 Views
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Article
HSA nanoparticles in drug recognition: mechanistic insights with naproxen, diclofenac and methimazole
Pooja Prasanthan & Nand Kishore
Pages: 11057-11069
Published online: 23 Jul 2021
AbstractforHSA nanoparticles in drug recognition: mechanistic insights with naproxen, diclofenac and methimazole | Full Text | References | PDF (2.4 MB) | EPUB
  • 513 Views
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Article
Inhibition of multiple SARS-CoV-2 proteins by an antiviral biomolecule, seselin from Aegle marmelos deciphered using molecular docking analysis
Ramanathan Nivetha, Sreeramulu Bhuvaragavan, Thirunavukkarasu Muthu Kumar, Karuppasamy Ramanathan & Sundaram Janarthanan
Pages: 11070-11081
Published online: 25 Aug 2021
AbstractforInhibition of multiple SARS-CoV-2 proteins by an antiviral biomolecule, seselin from Aegle marmelos deciphered using molecular docking analysis | Full Text | References | PDF (2.9 MB) | EPUB
  • 225 Views
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Article
New imino-methoxy derivatives: design, synthesis, characterization, antimicrobial activity, DNA interaction and molecular docking studies
Sultan Onur, Mustafa Çeşme, Muhammet Köse & Ferhan Tümer
Pages: 11082-11094
Published online: 06 Aug 2021
AbstractforNew imino-methoxy derivatives: design, synthesis, characterization, antimicrobial activity, DNA interaction and molecular docking studies | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 394 Views
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Article
Design and in silico investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 Mpro
G. Mahaboob Basha, Rishikesh S. Parulekar, Abdullah G. Al-Sehemi, Mehboobali Pannipara, Vidavalur Siddaiah, Sunanda Kumari, Prafulla B. Choudhari & Yasinalli Tamboli
Pages: 11095-11110
Published online: 26 Jul 2021
AbstractforDesign and in silico investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 Mpro | Full Text | References | PDF (5.7 MB) | EPUB | Supplemental
  • 309 Views
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Article
Remdesivir analogs against SARS-CoV-2 RNA-dependent RNA polymerase 
Sinthyia Ahmed, Rumana Mahtarin, Md. Shamiul Islam, Susmita Das, Abdulla Al Mamun, Sayeda Samina Ahmed & Md Ackas Ali
Pages: 11111-11124
Published online: 27 Jul 2021
AbstractforRemdesivir analogs against SARS-CoV-2 RNA-dependent RNA polymerase  | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 506 Views
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Article
Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations
Fangfang Wang, Wei Yang, Hongping Liu & Bo Zhou
Pages: 11125-11140
Published online: 02 Aug 2021
AbstractforIdentification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 140 Views
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Article
Salinomycin mediated therapeutic targeting of circulating stem like cell population in oral cancer
Shanaya Patel, Aditi Patel, Aishwarya Nair, Kavan Shah, Kanisha Shah, Vivek Tanavde & Rakesh Rawal
Pages: 11141-11153
Published online: 26 Jul 2021
AbstractforSalinomycin mediated therapeutic targeting of circulating stem like cell population in oral cancer | Full Text | References | PDF (2.5 MB) | EPUB
  • 158 Views
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Article
A novel vision into the binding behavior of curcumin with human serum albumin-holo transferrin complex: molecular dynamic simulation and multi-spectroscopic perspectives
Soroush Behjati Hosseini, Maryam Asadzadeh-Lotfabad, Maryam Erfani, Fatemeh Babayan-Mashhadi, Parisa Mokaberi, Zeinab Amiri-Tehranizadeh, Mohammad Reza Saberi & Jamshidkhan Chamani
Pages: 11154-11172
Published online: 30 Jul 2021
AbstractforA novel vision into the binding behavior of curcumin with human serum albumin-holo transferrin complex: molecular dynamic simulation and multi-spectroscopic perspectives | Full Text | References | PDF (5.1 MB) | EPUB
  • 154 Views
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Article
Deleterious single nucleotide polymorphisms (SNPs) of human IFNAR2 gene facilitate COVID-19 severity in patients: a comprehensive in silico approach
Shamima Akter, Arpita Singha Roy, Mahafujul Islam Quadery Tonmoy & Md Sajedul Islam
Pages: 11173-11189
Published online: 06 Aug 2021
AbstractforDeleterious single nucleotide polymorphisms (SNPs) of human IFNAR2 gene facilitate COVID-19 severity in patients: a comprehensive in silico approach | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 492 Views
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Article
Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity
Jamelah S. Al-Otaibi, Y. Sheena Mary, Shiji Fazil, Y. Shyma Mary & S. Sarala
Pages: 11190-11202
Published online: 30 Jul 2021
AbstractforModeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 132 Views
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Article
Identification of potential ZIKV NS2B-NS3 protease inhibitors from Andrographis paniculata: An insilico approach
Gopishankar Thirumoorthy, Sharma Pooja Tarachand, Praveen Nagella & Vasantha Veerappa Lakshmaiah
Pages: 11203-11215
Published online: 28 Jul 2021
AbstractforIdentification of potential ZIKV NS2B-NS3 protease inhibitors from Andrographis paniculata: An insilico approach | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 287 Views
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Article
Polyols, increasing global stability of cytochrome c, destabilize the thermal unfolding intermediate
K. Tejaswi Naidu & N. Prakash Prabhu
Pages: 11216-11228
Published online: 24 Jul 2021
AbstractforPolyols, increasing global stability of cytochrome c, destabilize the thermal unfolding intermediate | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 145 Views
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Article
A comparative study of different docking methodologies to assess the protein–ligand interaction for the E. coli MurB enzyme
Sonam Nirwan, Varun Chahal & Rita Kakkar
Pages: 11229-11238
Published online: 29 Jul 2021
AbstractforA comparative study of different docking methodologies to assess the protein–ligand interaction for the E. coli MurB enzyme | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 130 Views
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Article
Evolving ribonucleocapsid assembly/packaging signals in the genomes of the human and animal coronaviruses: targeting, transmission and evolution
Vladimir R. Chechetkin & Vasily V. Lobzin
Pages: 11239-11263
Published online: 02 Aug 2021
AbstractforEvolving ribonucleocapsid assembly/packaging signals in the genomes of the human and animal coronaviruses: targeting, transmission and evolution | Full Text | References | PDF (7.2 MB) | EPUB | Supplemental
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Combined molecular docking and dynamics simulations studies of natural compounds as potent inhibitors against SARS-CoV-2 main protease
Mebarka Ouassaf, Salah Belaidi, Samir Chtita, Touhami Lanez, Faizan Abul Qais & Hashmi Md Amiruddin
Pages: 11264-11273
Published online: 27 Jul 2021
AbstractforCombined molecular docking and dynamics simulations studies of natural compounds as potent inhibitors against SARS-CoV-2 main protease | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Human prion protein: exploring the thermodynamic stability and structural dynamics of its pathogenic mutants
Puspita Halder & Pralay Mitra
Pages: 11274-11290
Published online: 02 Aug 2021
AbstractforHuman prion protein: exploring the thermodynamic stability and structural dynamics of its pathogenic mutants | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
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Accuracy and precision of binding free energy prediction for a tacrine related lead inhibitor of acetylcholinesterase with an arsenal of supercomputerized molecular modelling methods: a comparative study
Rafael Dolezal
Pages: 11291-11319
Published online: 29 Jul 2021
AbstractforAccuracy and precision of binding free energy prediction for a tacrine related lead inhibitor of acetylcholinesterase with an arsenal of supercomputerized molecular modelling methods: a comparative study | Full Text | References | PDF (5.6 MB) | EPUB | Supplemental
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Discovery of potential inhibitors for stat3: ligand based 3D pharmacophore, virtual screening, molecular docking, dynamic studies and in vitro evaluation
Kaviarasan Lakshmanan, Praveen T. K.Sreedhara Ranganath K. Pai, Kalirajan Rajagopal & Gowramma Byran
Pages: 11320-11338
Published online: 31 Aug 2021
AbstractforDiscovery of potential inhibitors for stat3: ligand based 3D pharmacophore, virtual screening, molecular docking, dynamic studies and in vitro evaluation | Full Text | References | PDF (4.8 MB) | EPUB
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Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors
Anacleto Silva de Souza, Robson Francisco de Souza & Cristiane Rodrigues Guzzo
Pages: 11339-11356
Published online: 09 Aug 2021
AbstractforQuantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors | Full Text | References | PDF (4 MB) | EPUB | Supplemental
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Designing Self-Inhibitory fusion peptide analogous to viral spike protein against novel severe acute respiratory syndrome (SARS-CoV-2)
Indra Singh, Shalini Singh, Krishna Kumar Ojha & Neetu Singh Yadav
Pages: 11357-11372
Published online: 11 Aug 2021
AbstractforDesigning Self-Inhibitory fusion peptide analogous to viral spike protein against novel severe acute respiratory syndrome (SARS-CoV-2) | Full Text | References | PDF (4.8 MB) | EPUB | Supplemental
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Antitumor drugs effect on the stability of double-stranded DNA: steered molecular dynamics analysis
Rakesh Kumar Mishra & Lakshmi Maganti
Pages: 11373-11382
Published online: 06 Aug 2021
AbstractforAntitumor drugs effect on the stability of double-stranded DNA: steered molecular dynamics analysis | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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In silico screening of FDA approved drugs against ACE2 receptor: potential therapeutics to inhibit the entry of SARS-CoV-2 to human cells
Selvaraj Ayyamperumal, Dhananjay Jade, Vyshnavi Tallapaneni, M. J. N. Chandrasekar & M. J. Nanjan
Pages: 11383-11394
Published online: 28 Aug 2021
AbstractforIn silico screening of FDA approved drugs against ACE2 receptor: potential therapeutics to inhibit the entry of SARS-CoV-2 to human cells | Full Text | References | PDF (3.5 MB) | EPUB
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Anticorrelated position fluctuation of lipids in forming membrane water pores: molecular dynamics simulations study with dengue virus capsid protein
Suneth P. Rajapaksha & Sithara U. Nawagamuwage
Pages: 11395-11404
Published online: 03 Aug 2021
AbstractforAnticorrelated position fluctuation of lipids in forming membrane water pores: molecular dynamics simulations study with dengue virus capsid protein | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Structure prediction and discovery of inhibitors against phosphopantothenoyl cysteine synthetase of Acinetobacter baumannii
Akshita Gupta, Viswanathan Vijayan, Pradeep Pant, Punit Kaur, Tej P. Singh, Pradeep Sharma & Sujata Sharma
Pages: 11405-11417
Published online: 04 Aug 2021
AbstractforStructure prediction and discovery of inhibitors against phosphopantothenoyl cysteine synthetase of Acinetobacter baumannii | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
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Drug repositioning to propose alternative modulators for glucocorticoid receptor through structure-based virtual screening
Reyhan Metin & Ebru Demet Akten
Pages: 11418-11433
Published online: 06 Aug 2021
AbstractforDrug repositioning to propose alternative modulators for glucocorticoid receptor through structure-based virtual screening | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
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N1 neuraminidase of H5N1 avian influenza A virus complexed with sialic acid and zanamivir – A study by molecular docking and molecular dynamics simulation
R. A. Jeyaram & C. Anu Radha
Pages: 11434-11447
Published online: 09 Aug 2021
AbstractforN1 neuraminidase of H5N1 avian influenza A virus complexed with sialic acid and zanamivir – A study by molecular docking and molecular dynamics simulation | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
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Review Article

Review Article
Computational study of DMPC liposomes loaded with the N-(2-Hydroxyphenyl)-2-propylpentanamide (HO-AAVPA) and determination of its antiproliferative activity in vitro in NIH-3T3 cells
Xelhua Marcos, Yudibeth Sixto-López, Silvia Pérez-Casas & José Correa-Basurto
Pages: 11448-11459
Published online: 27 Jul 2021
AbstractforComputational study of DMPC liposomes loaded with the N-(2-Hydroxyphenyl)-2-propylpentanamide (HO-AAVPA) and determination of its antiproliferative activity in vitro in NIH-3T3 cells | Full Text | References | PDF (3.5 MB) | EPUB
  • 213 Views
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Brief Report

Brief Report
In-silico study on viability of MXenes in suppressing the coronavirus infection and distribution
Ebrahim Ghasemy, Ahmad Miri Jahromi, Mohammad Khedri, Pegah Zandi, Reza Maleki & Lobat Tayebi
Pages: 11460-11466
Published online: 30 Jul 2021
AbstractforIn-silico study on viability of MXenes in suppressing the coronavirus infection and distribution | Full Text | References | PDF (1.9 MB) | EPUB
  • 262 Views
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