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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 3
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Research Articles

A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor

Shalini Mathpala Department of Biotechnology, Kumaun University, Bhimtal, Uttarakhand, India
,
Tushar Joshia Department of Biotechnology, Kumaun University, Bhimtal, Uttarakhand, India
,
Priyanka Sharmab Department of Botany, Kumaun University, S.S.J Campus, Almora, Uttarakhand, India
,
Tanuja Joshib Department of Botany, Kumaun University, S.S.J Campus, Almora, Uttarakhand, India;c Computational Biology & Biotechnology Laboratory, Department of Botany, Soban Singh Jeena University, Almora, Uttarakhand, India (Formerly Department of Botany, Kumaun University, S.S.J Campus, Almora, Uttarakhand, India)
,
Hemlata Pundirb Department of Botany, Kumaun University, S.S.J Campus, Almora, Uttarakhand, India
,
Veena Pandea Department of Biotechnology, Kumaun University, Bhimtal, Uttarakhand, India
&
Subhash Chandrab Department of Botany, Kumaun University, S.S.J Campus, Almora, Uttarakhand, India;c Computational Biology & Biotechnology Laboratory, Department of Botany, Soban Singh Jeena University, Almora, Uttarakhand, India (Formerly Department of Botany, Kumaun University, S.S.J Campus, Almora, Uttarakhand, India)Correspondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-8978-5427
ORCID Icon show all
Pages 1084-1100 | Received 27 Jun 2020, Accepted 06 Sep 2020, Published online: 17 Sep 2020

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Chinenye Jane Ugwah-Oguejiofor, Emeka Patrick Chukwuka, Olayinka Fisayo Onifade, Solomon Tsekohol Agu, Abayomi Emmanuel Adegboyega, Grace Inioluwa Johnson, Olusegun Ifeoluwa Ogunsuyi & Titilayo Omolara Johnson. (2023) Computational assessment of chemicals from Morinda citrifolia as potential inhibitors of B-Raf kinase in hepatocellular carcinoma treatment. Journal of Biomolecular Structure and Dynamics 41:22, pages 13271-13286.
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Debojyoti Halder, Subham Das, Alex Joseph & R. S. Jeyaprakash. (2023) Molecular docking and dynamics approach to in silico drug repurposing for inflammatory bowels disease by targeting TNF alpha. Journal of Biomolecular Structure and Dynamics 41:8, pages 3462-3475.
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Jian-Xin Shen, Wen-Wen Du, Yuan-Ling Xia, Zhi-Bi Zhang, Ze-Fen Yu, Yun-Xin Fu & Shu-Qun Liu. (2023) Identification of and Mechanistic Insights into SARS-CoV-2 Main Protease Non-Covalent Inhibitors: An In-Silico Study. International Journal of Molecular Sciences 24:4, pages 4237.
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Pankaj Bhatt, Tushar Joshi, Kalpana Bhatt, Wenping Zhang, Yaohua Huang & Shaohua Chen. (2021) Binding interaction of glyphosate with glyphosate oxidoreductase and C–P lyase: Molecular docking and molecular dynamics simulation studies. Journal of Hazardous Materials 409, pages 124927.
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Vikas Kumar, Shraddha Parate, Sanghwa Yoon, Gihwan Lee & Keun Woo Lee. (2021) Computational Simulations Identified Marine-Derived Natural Bioactive Compounds as Replication Inhibitors of SARS-CoV-2. Frontiers in Microbiology 12.
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Shafi Mahmud, Mohammad Abu Raihan Uddin, Gobindo Kumar Paul, Mst Sharmin Sultana Shimu, Saiful Islam, Ekhtiar Rahman, Ariful Islam, Md Samiul Islam, Maria Meha Promi, Talha Bin Emran & Md Abu Saleh. (2021) Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2. Briefings in Bioinformatics 22:2, pages 1402-1414.
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