In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis.
J Mol Struct
; 1239: 130488, 2021 Sep 05.
Article
in En
| MEDLINE
| ID: mdl-33903778
3CLpro, 3-chymotrypsin-like protease; ACE, Angiotensin converting enzyme; ADMET, Absorption, distribution, metabolism, excretion, and toxicity; ASL, Atom specification language; COVID-19, Corona virus disease-2019; Dscore, Druggability score; EM, Electron microscopy; HB, Hydrogen bond; MD simulation; MD simulation, Molecular dynamic simulation; Molecular docking; Mpro; Mpro, Main protease; Natural products; PLpro, Papain-like protease; RMSD, Root mean square deviation; RMSF, Root mean square fluctuation; RdRP, RNA-dependent RNA polymerase; RdRp; RoG, Radius of gyration; SARS CoV-2; SARS CoV-2, Severe acute respiratory syndrome coronavirus 2; SASA, Solvent accessible surface area; SP, Standard precision; WHO, World health organization; nsp, Non-structural protein
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Type of study:
Prognostic_studies
Language:
En
Journal:
J Mol Struct
Year:
2021
Document type:
Article
Affiliation country:
India
Country of publication:
Netherlands