Virtual screening of anti severe acute respiratory syndrome coronavirus 2 drugs targeting main protease
By: Mao, Hui
.
Contributor(s): Chu, Chunxia.
Publisher: Mumbai Indian Journal of Pharmaceutical Science 2022Edition: Vol.84(1), Jan-Feb.Description: 173-181p.Subject(s): PHARMACEUTICSOnline resources: Click here
In:
Indian journal of pharmaceutical sciencesSummary: Molecular docking technology was employed to predict and exploit potential main protein inhibitors of
novel coronavirus ribonucleic acid dependent ribonucleic acid polymerase by virtual screening of twenty
hundred thousand natural molecules in ZINC database. By targeting main protease of novel coronavirus
by Schrodinger Maestro software and molecular dynamic simulation, the affinity and stability of the
complex formed between the compound and the main protease of novel coronavirus were carefully
analyzed. Base on high-throughput virtual screening, twelve compounds with higher molecular docking
score were selected from twenty hundred thousand compounds database, compound ZINC000096222420
has the highest docking score of -8.693. The results from molecular dynamic simulation and binding free
energy calculation reveal that the structure of the complex is highly stable, which has high potential to
accelerate the development of anti-severe acute respiratory syndrome coronavirus 2 drugs.
| Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
|---|---|---|---|---|---|---|
Articles Abstract Database
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School of Pharmacy Archieval Section | Not for loan | 2022-2250 |
Molecular docking technology was employed to predict and exploit potential main protein inhibitors of
novel coronavirus ribonucleic acid dependent ribonucleic acid polymerase by virtual screening of twenty
hundred thousand natural molecules in ZINC database. By targeting main protease of novel coronavirus
by Schrodinger Maestro software and molecular dynamic simulation, the affinity and stability of the
complex formed between the compound and the main protease of novel coronavirus were carefully
analyzed. Base on high-throughput virtual screening, twelve compounds with higher molecular docking
score were selected from twenty hundred thousand compounds database, compound ZINC000096222420
has the highest docking score of -8.693. The results from molecular dynamic simulation and binding free
energy calculation reveal that the structure of the complex is highly stable, which has high potential to
accelerate the development of anti-severe acute respiratory syndrome coronavirus 2 drugs.
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