In silico prediction of the inhibitory effect of phytochemical components extracted from Knautia sarajevensis on the main protease of SARS-CoV-2 virus
Genetics & Applications
; 6(2):31-40, 2022.
Article
in English
| CAB Abstracts | ID: covidwho-2293636
ABSTRACT
Essential role in replication and transcription of coronavirus makes the main protease of SARS-CoV-2 a great traget for drug design. The aim of this study was to predict structural interactions of compounds isolated from the Bosnian-Herzegovinian endemic plant Knautia sarajevensis (G. Beck) Szabo against the 3CLpro of SARS-CoV-2 virus. The three-dimensional crystal structure of SARS-CoV-2 main protease was retrieved from the RCSB Protein Data Bank and the three-dimensional structures of isolated compounds were obtained from the PubChem database. Active site was predicted using PrankWeb, while the preparation of protease and compounds was performed using AutoDock Tools and OpenBabel. Molecular docking was carried out using AutoDock Vina. Structural interactions are visualised and analyzed using PyMOL, LigPlus and UCSF Chimera. Apigenin, kaempferol, myricetin and quercetin showed the highest binding affinity for SARS-CoV-2 main protease and formed significant hydrogen bonds with the given protein. Results obtained in this study are in accordance with previous studies and showed that these compounds could potentially have antiviral effects against SARS-CoV-2. These findings indicate that K. sarajevensis could be potentially utilized as an adjuvant in the treatment of coronavirus disease 2019, but further pharmacological studies are required in order to prove the potential medicinal use of the plant.
Prion; Viral; Bacterial and Fungal Pathogens of Humans [VV210]; Non-food/Non-feed Plant Products [SS200]; Horticultural Crops [FF003]; Plant Composition [FF040]; Animal and in vitro Models for Pharmaceuticals [VV450]; Pesticides and Drugs; Control [HH405]; coronavirus disease 2019; proteinases; human diseases; viral diseases; medicinal plants; plant extracts; plant composition; chemical composition; enzymes; endemic species; chemical structure; apigenin; kaempferol; quercetin; antiviral properties; native species; Severe acute respiratory syndrome coronavirus 2; man; Knautia; plants; Bosnia-Hercegovina; Severe acute respiratory syndrome-related coronavirus; Betacoronavirus; Coronavirinae; Coronaviridae; Nidovirales; positive-sense ssRNA Viruses; ssRNA Viruses; RNA Viruses; viruses; Homo; Hominidae; primates; mammals; vertebrates; Chordata; animals; eukaryotes; Balkans; Southern Europe; Europe; high Human Development Index countries; Mediterranean Region; upper-middle income countries; Caprifoliaceae; Dipsacales; eudicots; angiosperms; Spermatophyta; Knautia sarajevensis; SARS-CoV-2; proteases; viral infections; drug plants; medicinal herbs; officinal plants; chemical constituents of plants; endemic organisms; anti-viral properties
Full text:
Available
Collection:
Databases of international organizations
Database:
CAB Abstracts
Type of study:
Experimental Studies
/
Prognostic study
Language:
English
Journal:
Genetics & Applications
Year:
2022
Document Type:
Article
Similar
MEDLINE
...
LILACS
LIS