Molecular docking and dynamics study to explore phytochemical ligand molecules against the main protease of SARS-CoV-2 from extensive phytochemical datasets.
Expert Rev Clin Pharmacol
; 14(10): 1305-1315, 2021 Oct.
Article
in English
| MEDLINE | ID: covidwho-1322577
ABSTRACT
BACKGROUND:
The high transmission and pathogenicity of SARS-CoV-2 has led to a pandemic that has halted the world's economy and health. The newly evolved strains and scarcity of vaccines has worsened the situation. The main protease (Mpro) of SARS-CoV-2 can act as a potential target due to its role in viral replication and conservation level.METHODS:
In this study, we have enlisted more than 1100 phytochemicals from Asian plants based on deep literature mining. The compounds library was screened against the Mpro of SARS-CoV-2.RESULTS:
The selected three ligands, Flemichin, Delta-Oleanolic acid, and Emodin 1-O-beta-D-glucoside had a binding energy of -8.9, -8.9, -8.7 KJ/mol respectively. The compounds bind to the active groove of the main protease at; Cys145, Glu166, His41, Met49, Pro168, Met165, Gln189. The multiple descriptors from the simulation study; root mean square deviation, root mean square fluctuation, radius of gyration, hydrogen bond, solvent accessible surface area confirms the stable nature of the protein-ligand complexes. Furthermore, post-md analysis confirms the rigidness in the docked poses over the simulation trajectories.CONCLUSIONS:
Our combinatorial drug design approaches may help researchers to identify suitable drug candidates against SARS-CoV-2.Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Drug Discovery
/
Phytochemicals
/
Viral Proteases
/
SARS-CoV-2
Topics:
Vaccines
Language:
English
Journal:
Expert Rev Clin Pharmacol
Year:
2021
Document Type:
Article
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