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In silico preliminary evaluation of bioactive compounds from five Unani drugs as potential SARS-CoV-2 inhibitors

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Title In silico preliminary evaluation of bioactive compounds from five Unani drugs as potential SARS-CoV-2 inhibitors
 
Creator Anwar, Noman
John Davis, G Dicky
Ibrahim, Syed
R P, Meena
Afnan, Zeba
Ahmed, N Zaheer
 
Subject Emetine
Glycyrrhizin
Isoschaftoside
Molecular docking
SARS-CoV-2
Unani medicine
 
Description 247-261
COVID-19, although on the decline currently with the role of vaccines, still impose public health challenges due to the quick evolution of SARS-CoV-2 into several variants and periodic surge in cases. Identifying therapeutic interventions that can effectively target virulence, boost immune response, and protect target organs is of paramount importance. Behi dana (Cydonia oblonga), Unnab (Zizyphusjujuba), Sapistan (Cordia myxa), Banafsha (Viola odorata), and Aslassus (Glycyrrhiza glabra) are the most commonly prescribed drugs in Unani Medicine for upper respiratory tract infections and have been shown to have antiviral, antimicrobial, immunomodulatory, anti-inflammatory, and antioxidant activities. The current study investigated the inhibitory response of phytocompounds contained in these drugs on putative SARS-CoV-2 drug targets. Phytocompounds structures were retrieved from PubChem database, with some being constructed using Marvin Sketch. 3CLpro and SARS-CoV-2 S glycoprotein were chosen as the target proteins. To determine the binding affinities and predict top-ranking poses with the highest scores, AutoDock Vina was utilized. The results of molecular docking indicated that the phytoconstituents of these drugs interacted well with 3CLpro and S glycoprotein with strong binding affinities. Zijusesquilignan A, Zijusesquilignan B, Emetine, Glycyrrhizin and 3,4-Dicaffeoylquinic acid, Vicenin-2, Isoschaftoside, Schaftoside, Zijusesquilignan A & C, Emetine, Glycyrrhizin were shown to be intriguing candidates with the capability of interacting with spike glycoprotein and 3CLpro, respectively and preventing the virus from replicating and infecting the host. Molecular simulation results showed the structural stability of the docked complexes. To conclude, the combination of these drugs may be useful in the development of novel remedial candidates for COVID-19; however, additional in vitro and in vivo investigations are required to ascertain this claim.
 
Date 2024-03-19T11:39:59Z
2024-03-19T11:39:59Z
2024-03
 
Type Article
 
Identifier 0975-1068 (Online); 0972-5938 (Print)
http://nopr.niscpr.res.in/handle/123456789/63604
https://doi.org/10.56042/ijtk.v23i3.1412
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJTK Vol.23(3) [March 2024]