Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 3 (2022)

Browse this journal
Sample our Bioscience journals, sign in here to start your access, Latest two full volumes FREE to you for 14 days

Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 3 (2022)

See all volumes and issues
Vol 42, 2024 Vol 41, 2023 Volume 40, 2022 Vol 39, 2021 Vol 38, 2020 Vol 37, 2019 Vol 36, 2018 Vol 35, 2017 Vol 34, 2016 Vol 33, 2015 Vol 32, 2014 Vol 31, 2013 Vol 30, 2012 Vol 29, 2011-2012 Vol 28, 2010-2011 Vol 27, 2009-2010 Vol 26, 2008-2009 Vol 25, 2007-2008 Vol 24, 2006-2007 Vol 23, 2005-2006 Vol 22, 2004-2005 Vol 21, 2003-2004 Vol 20, 2002-2003 Vol 19, 2001-2002 Vol 18, 2000-2001 Vol 17, 1999-2000 Vol 16, 1998-1999 Vol 15, 1997-1998 Vol 14, 1996-1997 Vol 13, 1995-1996 Vol 12, 1994-1995 Vol 11, 1993-1994 Vol 10, 1992-1993 Vol 9, 1991-1992 Vol 8, 1990-1991 Vol 7, 1989-1990 Vol 6, 1988-1989 Vol 5, 1987-1988 Vol 4, 1986-1987 Vol 3, 1985-1986 Vol 2, 1984-1985 Vol 1, 1983-1984
Download citations Download PDFs

Research Articles

Article
Naltrexone a potential therapeutic candidate for COVID-19
Abhinav Choubey, Budheswar Dehury, Sunil Kumar, Bikash Medhi & Prosenjit Mondal
Pages: 963-970
Published online: 15 Sep 2020
AbstractforNaltrexone a potential therapeutic candidate for COVID-19 | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
  • 7585 Views
  • 11 CrossRef citations
  • 0Altmetric
Article
Probing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ agonist against cancer
Kiran Bharat Lokhande, Sangeeta Ballav, Rohit Singh Yadav, K. Venkateswara Swamy & Soumya Basu
Pages: 971-981
Published online: 21 Sep 2020
AbstractforProbing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ agonist against cancer | Full Text | References | PDF (2.5 MB) | EPUB
  • 528 Views
  • 13 CrossRef citations
  • 0Altmetric
Article
Binding of raloxifene to human complement fragment 5a (hC5a): a perspective on cytokine storm and COVID19
Richa Mishra, Lalita Mohan Behera & Soumendra Rana
Pages: 982-994
Published online: 15 Sep 2020
AbstractforBinding of raloxifene to human complement fragment 5a (hC5a): a perspective on cytokine storm and COVID19 | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 1439 Views
  • 7 CrossRef citations
  • 0Altmetric
Article
Drug repurposing for schistosomiasis: molecular docking and dynamics investigations
Fortunatus C. Ezebuo & Ikemefuna C. Uzochukwu
Pages: 995-1009
Published online: 14 Sep 2020
AbstractforDrug repurposing for schistosomiasis: molecular docking and dynamics investigations | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
  • 474 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
In silico modeling for quick prediction of inhibitory activity against 3CLpro enzyme in SARS CoV diseases
Priyanka De, Sagar Bhayye, Vinay Kumar & Kunal Roy
Pages: 1010-1036
Published online: 21 Sep 2020
AbstractforIn silico modeling for quick prediction of inhibitory activity against 3CLpro enzyme in SARS CoV diseases | Full Text | References | PDF (5.7 MB) | EPUB | Supplemental
  • 2044 Views
  • 16 CrossRef citations
  • 0Altmetric
Article
Molecular dynamic mechanism(s) of inhibition of bioactive antiviral phytochemical compounds targeting cytochrome P450 3A4 and P-glycoprotein
Idowu Kehinde, Pritika Ramharack, Manimbulu Nlooto & Michelle Gordon
Pages: 1037-1047
Published online: 16 Oct 2020
AbstractforMolecular dynamic mechanism(s) of inhibition of bioactive antiviral phytochemical compounds targeting cytochrome P450 3A4 and P-glycoprotein | Full Text | References | PDF (3.2 MB) | EPUB
  • 360 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Exploring CIP2A modulators using multiple molecular modeling approaches
Shovonlal Bhowmick, Kunal Roy & Achintya Saha
Pages: 1048-1063
Published online: 15 Sep 2020
AbstractforExploring CIP2A modulators using multiple molecular modeling approaches | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 259 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
In silico improvement of the cyanobacterial lectin microvirin and mannose interaction
Adonis de Melo Lima, Andrei Santos Siqueira, Marina Luiza Saraiva Möller, Rafael Conceição de Souza, Jorddy Neves Cruz, Alex Ranieri Jerônimo Lima, Ronaldo Correia da Silva, Délia Cristina Figueira Aguiar, João Lídio da Silva Gonçalves Vianez Junior & Evonnildo Costa Gonçalves
Pages: 1064-1073
Published online: 29 Sep 2020
AbstractforIn silico improvement of the cyanobacterial lectin microvirin and mannose interaction | Full Text | References | PDF (2 MB) | EPUB
  • 342 Views
  • 26 CrossRef citations
  • 0Altmetric
Article
Water soluble Cu(II) and Zn(II) complexes of bidentate-morpholine based ligand: synthesis, spectral, DFT calculation, biological activities and molecular docking studies
Gurusamy Sankararaj Senthilkumar, Murugesan Sankarganesh, Jeyaraj Dhaveethu Raja, Paul Raj Adwin Jose, Arumugam Sakthivel, Thayalaraj Christopher Jeyakumar & Radhakrishnan Nandini Asha
Pages: 1074-1083
Published online: 16 Sep 2020
AbstractforWater soluble Cu(II) and Zn(II) complexes of bidentate-morpholine based ligand: synthesis, spectral, DFT calculation, biological activities and molecular docking studies | Full Text | References | PDF (2 MB) | EPUB
  • 429 Views
  • 9 CrossRef citations
  • 0Altmetric
Article
A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor
Shalini Mathpal, Tushar Joshi, Priyanka Sharma, Tanuja Joshi, Hemlata Pundir, Veena Pande & Subhash Chandra
Pages: 1084-1100
Published online: 17 Sep 2020
AbstractforA dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor | Full Text | References | PDF (5 MB) | EPUB
  • 2128 Views
  • 13 CrossRef citations
  • 0Altmetric
Article
A computational approach to drug repurposing against SARS-CoV-2 RNA dependent RNA polymerase (RdRp)
Giovanni Ribaudo, Alberto Ongaro, Erika Oselladore, Giuseppe Zagotto, Maurizio Memo & Alessandra Gianoncelli
Pages: 1101-1108
Published online: 18 Sep 2020
AbstractforA computational approach to drug repurposing against SARS-CoV-2 RNA dependent RNA polymerase (RdRp) | Full Text | References | PDF (1.1 MB) | EPUB | Supplemental
  • 1893 Views
  • 14 CrossRef citations
  • 0Altmetric
Article
Molecular basis of the potential interaction of SARS-CoV-2 spike protein to CD147 in COVID-19 associated-lymphopenia
Mohamed A. Helal, Shaimaa Shouman, Ahmad Abdelwaly, Ahmed O. Elmehrath, Mohamed Essawy, Shireen M. Sayed, Amr H. Saleh & Nagwa El-Badri
Pages: 1109-1119
Published online: 16 Sep 2020
AbstractforMolecular basis of the potential interaction of SARS-CoV-2 spike protein to CD147 in COVID-19 associated-lymphopenia | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 4053 Views
  • 45 CrossRef citations
  • 0Altmetric
Article
Designing of RNA aptamer against DNA binding domain of the glucocorticoid receptor: A response element-based in-silico approach
Thirukumaran Kandasamy, Babu Sudhamalla & Debdut Naskar
Pages: 1120-1127
Published online: 23 Sep 2020
AbstractforDesigning of RNA aptamer against DNA binding domain of the glucocorticoid receptor: A response element-based in-silico approach | Full Text | References | PDF (2 MB) | EPUB
  • 509 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics simulation and free energy calculation studies of Coagulin L as dipeptidyl peptidase-4 inhibitor
Amit Singh & Abha Mishra
Pages: 1128-1138
Published online: 20 Oct 2020
AbstractforMolecular dynamics simulation and free energy calculation studies of Coagulin L as dipeptidyl peptidase-4 inhibitor | Full Text | References | PDF (2.7 MB) | EPUB
  • 218 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Evaluation of the interaction of levothyroxine with bovine serum albumin using spectroscopic and molecular docking studies
Nicoleta Sandu, Claudia G. Chilom, Melinda David & Monica Florescu
Pages: 1139-1151
Published online: 18 Sep 2020
AbstractforEvaluation of the interaction of levothyroxine with bovine serum albumin using spectroscopic and molecular docking studies | Full Text | References | PDF (2.6 MB) | EPUB
  • 283 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
In silico identification of angiotensin-1 converting enzyme inhibitors using text mining and virtual screening
Kader Sahin
Pages: 1152-1162
Published online: 05 Oct 2020
AbstractforIn silico identification of angiotensin-1 converting enzyme inhibitors using text mining and virtual screening | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 309 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Computational evaluation of modified peptides from human neutrophil peptide 1 (HNP-1)
Neda Moazzezy, Elham Rismani, Maryam Rezaei, Mohammad Reza Asadi Karam, Sima Rafati, Saeid Bouzari & Mana Oloomi
Pages: 1163-1171
Published online: 26 Sep 2020
AbstractforComputational evaluation of modified peptides from human neutrophil peptide 1 (HNP-1) | Full Text | References | PDF (2.6 MB) | EPUB
  • 198 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Computational simulation studies on the binding selectivity of Wee1 and Checkpoint kinase 1 by molecular dynamics simulation combined with free energy calculations
Yaping Li, Xingyong Liu, Shuqun Zhang, Liangliang Wang, Li Zhang & Zhili Zuo
Pages: 1172-1181
Published online: 05 Oct 2020
AbstractforComputational simulation studies on the binding selectivity of Wee1 and Checkpoint kinase 1 by molecular dynamics simulation combined with free energy calculations | Full Text | References | PDF (1.8 MB) | EPUB
  • 201 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Study of complexes of Hoechst 33258 with poly(rA)-poly(rU) depending on various ionic strengths in the water-saline solution
Poghos O. Vardevanyan, Marine A. Parsadanyan, Ara P. Antonyan & Mariam A. Shahinyan
Pages: 1182-1188
Published online: 21 Sep 2020
AbstractforStudy of complexes of Hoechst 33258 with poly(rA)-poly(rU) depending on various ionic strengths in the water-saline solution | Full Text | References | PDF (1.2 MB) | EPUB
  • 71 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Molecular docking study and molecular dynamic simulation of human cyclooxygenase-2 (COX-2) with selected eutypoids
Loubna Taidi, Amal Maurady & Mohammed Reda Britel
Pages: 1189-1204
Published online: 29 Sep 2020
AbstractforMolecular docking study and molecular dynamic simulation of human cyclooxygenase-2 (COX-2) with selected eutypoids | Full Text | References | PDF (4.6 MB) | EPUB
  • 493 Views
  • 7 CrossRef citations
  • 0Altmetric
Article
Identification of destabilizing SNPs in SARS-CoV2-ACE2 protein and spike glycoprotein: implications for virus entry mechanisms
Zoya Khalid & Hammad Naveed
Pages: 1205-1215
Published online: 23 Sep 2020
AbstractforIdentification of destabilizing SNPs in SARS-CoV2-ACE2 protein and spike glycoprotein: implications for virus entry mechanisms | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 2147 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Interaction of memantine with calf thymus DNA: an in-vitro and in-silico approach and cytotoxic effect on the cancerous cell lines
Faisal Ameen, Sharmin Siddiqui, Tasneem Kausar, Shahid M. Nayeem, Tarique Sarwar, Mohammad Moshahid Alam Rizvi, Sayeed ur Rehman & Mohammad Tabish
Pages: 1216-1229
Published online: 21 Sep 2020
AbstractforInteraction of memantine with calf thymus DNA: an in-vitro and in-silico approach and cytotoxic effect on the cancerous cell lines | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 289 Views
  • 18 CrossRef citations
  • 0Altmetric
Article
The potential role of procyanidin as a therapeutic agent against SARS-CoV-2: a text mining, molecular docking and molecular dynamics simulation approach
Nikhil Maroli, Balu Bhasuran, Jeyakumar Natarajan & Ponmalai Kolandaivel
Pages: 1230-1245
Published online: 22 Sep 2020
AbstractforThe potential role of procyanidin as a therapeutic agent against SARS-CoV-2: a text mining, molecular docking and molecular dynamics simulation approach | Full Text | References | PDF (4.1 MB) | EPUB | Supplemental
  • 2271 Views
  • 17 CrossRef citations
  • 0Altmetric
Article
WD40 domain of RqkA regulates its kinase activity and role in extraordinary radioresistance of D. radiodurans
Dhirendra K. Sharma, Subhash C. Bihani, Mohammad Q. Siddiqui, Hari S. Misra & Yogendra S. Rajpurohit
Pages: 1246-1259
Published online: 29 Sep 2020
AbstractforWD40 domain of RqkA regulates its kinase activity and role in extraordinary radioresistance of D. radiodurans | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 195 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Identification of zebrafish fumarate hydratase active site by molecular docking and simulation studies
Venkatasubramanian Hemagowri, Velanganni Selvaraj, R. Jesu Jaya Sudan, Sudandiradoss Chinnappan, Anbalagan Bhuvan & Kirankumar Santhakumar
Pages: 1260-1272
Published online: 24 Sep 2020
AbstractforIdentification of zebrafish fumarate hydratase active site by molecular docking and simulation studies | Full Text | References | PDF (3.4 MB) | EPUB
  • 197 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Dynamics and energetics of water transport through aquaporin mutants causing nephrogenic diabetes insipidus (NDI): A molecular dynamics study
Hooman Hadidi, Reza Kamali & Alireza Binesh
Pages: 1273-1284
Published online: 08 Oct 2020
AbstractforDynamics and energetics of water transport through aquaporin mutants causing nephrogenic diabetes insipidus (NDI): A molecular dynamics study | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 227 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Multi-combined 3D-QSAR, docking molecular and ADMET prediction of 5-azaindazole derivatives as LRRK2 tyrosine kinase inhibitors
Saida Khamouli, Salah Belaidi, Mebarka Ouassaf, Touhami Lanez, Said Belaaouad & Samir Chtita
Pages: 1285-1298
Published online: 23 Sep 2020
AbstractforMulti-combined 3D-QSAR, docking molecular and ADMET prediction of 5-azaindazole derivatives as LRRK2 tyrosine kinase inhibitors | Full Text | References | PDF (2.6 MB) | EPUB
  • 299 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches
Hourieh Kalhor, Solmaz Sadeghi, Hoda Abolhasani, Reyhaneh Kalhor & Hamzeh Rahimi
Pages: 1299-1315
Published online: 24 Sep 2020
AbstractforRepurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches | Full Text | References | PDF (4.2 MB) | EPUB
  • 3262 Views
  • 20 CrossRef citations
  • 0Altmetric
Article
Repurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of action
Shubhangi Kandwal & Darren Fayne
Pages: 1316-1330
Published online: 23 Sep 2020
AbstractforRepurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of action | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 2618 Views
  • 11 CrossRef citations
  • 0Altmetric
Article
Structural analysis, virtual screening and molecular simulation to identify potential inhibitors targeting 2'-O-ribose methyltransferase of SARS-CoV-2 coronavirus
Yuanyuan Jiang, Lanxin Liu, Morenci Manning, Madison Bonahoom, Aaron Lotvola, Zhe Yang & Zeng-Quan Yang
Pages: 1331-1346
Published online: 04 Oct 2020
AbstractforStructural analysis, virtual screening and molecular simulation to identify potential inhibitors targeting 2'-O-ribose methyltransferase of SARS-CoV-2 coronavirus | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 2569 Views
  • 12 CrossRef citations
  • 0Altmetric
Article
Dihydroartemisinin as a potential drug candidate for cancer therapy: a structural-based virtual screening for multitarget profiling
Ibrahim Malami, Aisha Muktar Bunza, Alhassan Muhammad Alhassan, Aliyu Muhammad, Ibrahim Babangida Abubakar, Abdulmajeed Yunusa, Peter M. Waziri & Imaobong C. Etti
Pages: 1347-1362
Published online: 23 Sep 2020
AbstractforDihydroartemisinin as a potential drug candidate for cancer therapy: a structural-based virtual screening for multitarget profiling | Full Text | References | PDF (3.3 MB) | EPUB
  • 307 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databases
Banoth Karan Kumar, Faheem , Kondapalli Venkata Gowri Chandra Sekhar, Rupal Ojha, Vijay Kumar Prajapati, Aravinda Pai & Sankaranarayanan Murugesan
Pages: 1363-1386
Published online: 28 Sep 2020
AbstractforPharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databases | Full Text | References | PDF (6.8 MB) | EPUB | Supplemental
  • 4965 Views
  • 33 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics simulation study on Thermotoga maritima EngA: GTP/GDP bound state of the second G-domain influences the domain–domain interface interactions
Upendra N.Krishnaveni S.
Pages: 1387-1399
Published online: 05 Oct 2020
AbstractforMolecular dynamics simulation study on Thermotoga maritima EngA: GTP/GDP bound state of the second G-domain influences the domain–domain interface interactions | Full Text | References | PDF (5.3 MB) | EPUB | Supplemental
  • 236 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations
Nisha Amarnath Jonniya, Md Fulbabu Sk & Parimal Kar
Pages: 1400-1415
Published online: 05 Oct 2020
AbstractforA comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations | Full Text | References | PDF (5.2 MB) | EPUB | Supplemental
  • 476 Views
  • 14 CrossRef citations
  • 0Altmetric
Article
Cloning, functional characterization and screening of potential inhibitors for Chilo partellus chitin synthase A using in silico, in vitro and in vivo approaches
Sampathkumar Ranganathan, Anbumani Velmurugan Ilavarasi, Bhagath Kumar Palaka, Dheebika Kuppusamy & Dinakara Rao Ampasala
Pages: 1416-1429
Published online: 01 Oct 2020
AbstractforCloning, functional characterization and screening of potential inhibitors for Chilo partellus chitin synthase A using in silico, in vitro and in vivo approaches | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 240 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
In silico and in vitro investigations on the protein–protein interactions of glutathione S-transferases with mitogen-activated protein kinase 8 and apoptosis signal-regulating kinase 1
Chakradhara Rao S. Uppugunduri, Jayaraman Muthukumaran, Shannon Robin, Teresa Santos-Silva & Marc Ansari
Pages: 1430-1440
Published online: 30 Sep 2020
AbstractforIn silico and in vitro investigations on the protein–protein interactions of glutathione S-transferases with mitogen-activated protein kinase 8 and apoptosis signal-regulating kinase 1 | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 2712 Views
  • 3 CrossRef citations
  • 0Altmetric
Open Access

Letter To The Editor

Letter
Household pets and SARS-CoV2 transmissibility in the light of the ACE2 intrinsic disorder status
Vladimir N. Uversky, Fatma Elrashdy, Abdullah Aljadawi & Elrashdy M. Redwan
Pages: 1441-1444
Published online: 18 Sep 2020
First Page PreviewforHousehold pets and SARS-CoV2 transmissibility in the light of the ACE2 intrinsic disorder status | Full Text | References | PDF (1.4 MB) | EPUB
  • 215 Views
  • 5 CrossRef citations
  • 0Altmetric

Explore articles