Syzygium aromaticum as a possible source of SARS-CoV-2 main protease inhibitors: evidence from a computational investigation
Journal of Advanced Biotechnology and Experimental Therapeutics
; 5(1):218-228, 2022.
Article
in English
| CAB Abstracts | ID: covidwho-1761066
ABSTRACT
SARS-CoV-2, a new and fast circulating coronavirus strain, infected over 214 countries and territories worldwide and caused global health emergencies. The absence of appropriate medicines and vaccinations has further complicated the condition. SARS-CoV-2 main protease (Mpro) is crucial for its propagation, and it is considered a striking target. This study used several computational approaches to determine the probable antagonist of SARS-CoV-2 Mpro from bioactive phytochemicals of Syzygium aromaticum. A total of 20 compounds were screened through in silico approach. The molecular dynamics simulation studies were then carried out for further insights. We found crategolic acid, oleanolic acid, and kaempferol have considerable binding affinity and important molecular contacts with catalytic pocket residues, His41-Cys145. The pharmacological properties through ADMET analysis also showed that these compounds could be used as safe drug candidates. The molecular dynamics simulation study further confirmed these compound's stability with Mpro. However, further detailed in-vitro and in-vivo analyses are compulsory to evaluate the real potentiality of identified compounds.
Prion, Viral, Bacterial and Fungal Pathogens of Humans [VV210]; Horticultural Crops [FF003]; Non-food/Non-feed Plant Products [SS200]; Composition and Quality of Non-food/Non-feed Plant Products [SS230]; Animal and in vitro Models for Pharmaceuticals [VV450]; Pesticides and Drugs; Control [HH405]; human diseases; in vitro; viral diseases; enzymes; flavonoids; kaempferol; oleanolic acid; phytochemicals; plant composition; proteinases; triterpene acids; triterpenoids; antiviral properties; chemical composition; coronavirus disease 2019; cloves; man; Severe acute respiratory syndrome coronavirus 2; Syzygium aromaticum; Homo; Hominidae; primates; mammals; vertebrates; Chordata; animals; eukaryotes; Severe acute respiratory syndrome-related coronavirus; Betacoronavirus; Coronavirinae; Coronaviridae; Nidovirales; positive-sense ssRNA Viruses; ssRNA Viruses; RNA Viruses; viruses; Syzygium; Myrtaceae; Myrtales; eudicots; angiosperms; Spermatophyta; plants; SARS-CoV-2; viral infections; chemical constituents of plants; proteases; anti-viral properties
Full text:
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Collection:
Databases of international organizations
Database:
CAB Abstracts
Language:
English
Journal:
Journal of Advanced Biotechnology and Experimental Therapeutics
Year:
2022
Document Type:
Article
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