Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation.

Patel, Chirag N; Kumar, Sivakumar Prasanth; Pandya, Himanshu A; Rawal, Rakesh M

Patel, Chirag N; Kumar, Sivakumar Prasanth; Pandya, Himanshu A; Rawal, Rakesh M.

Affiliation

Patel CN; Department of Botany, Bioinformatics, and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad, 380009, India.
Kumar SP; Department of Life Sciences, University School of Sciences, Gujarat University, Ahmedabad, 380009, India.
Pandya HA; Department of Botany, Bioinformatics, and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad, 380009, India.
Rawal RM; Department of Life Sciences, University School of Sciences, Gujarat University, Ahmedabad, 380009, India. rakeshrawal@gujaratuniversity.ac.in.

Mol Divers ; 25(1): 421-433, 2021 Feb.

Article in En | MEDLINE | ID: mdl-32996011

Subject(s)
Key words

Angiotensin-converting enzyme 2 (ACE2); COVID-19 virus; Hemagglutinin-acetylesterase (HE) glycoprotein; Molecular docking; Molecular dynamics simulations; NPACT compounds

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Antiviral Agents / Viral Fusion Proteins / SARS-CoV-2 / COVID-19 Drug Treatment / Hemagglutinins, Viral Type of study: Diagnostic_studies Limits: Humans Language: En Journal: Mol Divers Journal subject: BIOLOGIA MOLECULAR Year: 2021 Document type: Article Affiliation country: India Country of publication: Países Bajos

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