Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies.
SARS-CoV-2
anti-HIV
bioactive compounds
conceptual DFT
main protease
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
28 Nov 2022
28 Nov 2022
Historique:
received:
11
09
2022
revised:
21
10
2022
accepted:
14
11
2022
entrez:
11
12
2022
pubmed:
12
12
2022
medline:
15
12
2022
Statut:
epublish
Résumé
The ever-expanding pandemic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has gained attention as COVID-19 and caused an emergency in public health to an unmatched level to date. However, the treatments used are the only options; currently, no effective and licensed medications are available to combat disease transmission, necessitating further research. In the present study, an in silico-based virtual screening of anti-HIV bioactive compounds from medicinal plants was carried out through molecular docking against the main protease (M
Identifiants
pubmed: 36500380
pii: molecules27238288
doi: 10.3390/molecules27238288
pmc: PMC9736867
pii:
doi:
Substances chimiques
3C-like proteinase, SARS-CoV-2
EC 3.4.22.-
Coronavirus 3C Proteases
EC 3.4.22.28
hypericin
7V2F1075HD
pseudohypericin
MQ0U4663ZO
Protease Inhibitors
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : King Khalid University
ID : R.G.P. 2/ 78/ 43
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