Computational investigation of drug bank compounds against 3C-like protease (3CL<sup>pro</sup>) of SARS-CoV-2 using deep learning and molecular dynamics simulation.

Joshi, Tushar; Sharma, Priyanka; Mathpal, Shalini; Joshi, Tanuja; Maiti, Priyanka; Nand, Mahesha; Pande, Veena; Chandra, Subhash

Computational investigation of drug bank compounds against 3C-like protease (3CL^pro) of SARS-CoV-2 using deep learning and molecular dynamics simulation.

Joshi, Tushar; Sharma, Priyanka; Mathpal, Shalini; Joshi, Tanuja; Maiti, Priyanka; Nand, Mahesha; Pande, Veena; Chandra, Subhash.

Affiliation

Joshi T; Department of Biotechnology, Kumaun University Uttarakhand, Bhimtal Campus, Bhimtal, 263136, India.
Sharma P; Department of Botany, Kumaun University, DSB Campus, Nainital, Uttarakhand, 263001, India.
Mathpal S; Department of Biotechnology, Kumaun University Uttarakhand, Bhimtal Campus, Bhimtal, 263136, India.
Joshi T; Computational Biology and Biotechnology Laboratory, Department of Botany, Soban Singh Jeena University, Almora, Uttarakhand, 263601, India.
Maiti P; Center for Environmental Assessment and Climate Change, G.B Pant National Institute of Himalayan Environment, Kosi-Katarmal, Almora, Uttarakhand, 263001, India.
Nand M; ENVIS Centre on Himalayan Ecology, G.B Pant National Institute of Himalayan Environment, Kosi-Katarmal, Almora, Uttarakhand, 263001, India.
Pande V; Department of Biotechnology, Kumaun University Uttarakhand, Bhimtal Campus, Bhimtal, 263136, India.
Chandra S; Computational Biology and Biotechnology Laboratory, Department of Botany, Soban Singh Jeena University, Almora, Uttarakhand, 263601, India. scjnu@yahoo.co.in.

Mol Divers ; 26(4): 2243-2256, 2022 Aug.

Article in En | MEDLINE | ID: mdl-34637068

Subject(s)

COVID-19 Drug Treatment; Coronavirus 3C Proteases; Deep Learning; Protease Inhibitors; Antiviral Agents/chemistry; Antiviral Agents/pharmacology; Coronavirus 3C Proteases/antagonists & inhibitors; Humans; Molecular Docking Simulation; Molecular Dynamics Simulation; Pandemics; Protease Inhibitors/chemistry; Protease Inhibitors/pharmacology; SARS-CoV-2

Key words

3CLpro; COVID-19; Deep learning; Drug bank database; Drug repurposing; Molecular dynamics

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Protease Inhibitors / Deep Learning / Coronavirus 3C Proteases / COVID-19 Drug Treatment Limits: Humans Language: En Journal: Mol Divers Journal subject: BIOLOGIA MOLECULAR Year: 2022 Type: Article Affiliation country: India

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