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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 16
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Research Articles

Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2

Sinthyia Ahmeda Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
,
Rumana Mahtarina Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
,
Sayeda Samina Ahmeda Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
,
Shaila Aktera Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
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Md. Shamiul Islama Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
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Abdulla Al Mamunb Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, China
,
Rajib Islama Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
,
Md Nayeem Hossaina Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
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Md Ackas Alia Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, BangladeshORCID Iconhttps://orcid.org/0000-0002-8235-3517
ORCID Icon,
Mossammad U. C. Sultanaa Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
,
MD. Rimon Parvesa Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh
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M. Obayed Ullaha Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, BangladeshORCID Iconhttps://orcid.org/0000-0002-1175-3636
ORCID Icon &
Mohammad A. Halima Division of Infectious Diseases and Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh;c Department of Physical Sciences, University of Arkansas - Fort Smith, Fort Smith, Arkansas, USACorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-1698-7044
ORCID Icon show all
Pages 6290-6305 | Received 16 Jun 2020, Accepted 13 Jul 2020, Published online: 28 Jul 2020

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Shaila Akter, Md. Jahirul Islam, Md. Ackas Ali, Md. Zakaria Tashrif, Md. Jaish Uddin, M. Obayed Ullah & Mohammad A. Halim. (2023) Structure and dynamics of whole-sequence homology model of ORF3a protein of SARS-CoV-2: An insight from microsecond molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Alexandre de Fátima Cobre, Moisés Maia Neto, Eduardo Borges de Melo, Mariana Millan Fachi, Luana Mota Ferreira, Fernanda Stumpf Tonin & Roberto Pontarolo. (2023) Naringenin-4'-glucuronide as a new drug candidate against the COVID-19 Omicron variant: a study based on molecular docking, molecular dynamics, MM/PBSA and MM/GBSA. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Rumana Mahtarin, Shafiqul Islam, Md. Jahirul Islam, M Obayed Ullah, Md Ackas Ali & Mohammad A. Halim. (2022) Structure and dynamics of membrane protein in SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:10, pages 4725-4738.
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Yang Hu, Xu Zhang, Li‐peng Shan, Lei Liu & Jiong Chen. (2023) The antiviral activity of currently used medicinal plants in aquaculture and structure–activity relationship of their active ingredients. Reviews in Aquaculture.
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Olga Tarasova & Vladimir Poroikov. (2021) Machine Learning in Discovery of New Antivirals and Optimization of Viral Infections Therapy. Current Medicinal Chemistry 28:38, pages 7840-7861.
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Md Afjalus Siraj, Md. Rahman, Ghee Tan & Veronique Seidel. (2021) Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor. International Journal of Molecular Sciences 22:7, pages 3595.
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