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. 2021 Jan 6;9(1):10.
doi: 10.1007/s40203-020-00073-8. eCollection 2021.

Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis

Ayat Ahmed Alrasheid  1 , Mazin Yousif Babiker  2 , Talal Ahmed Awad  3
Affiliations

Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis

Ayat Ahmed Alrasheid et al. In Silico Pharmacol. .

Abstract

SARS-CoV-2 is a new strain of coronavirus that appeared in China in December 2019, in recent years, great progress has been made in developing new antiviral drugs, and natural products, are important sources of potential and new antiviral drugs. The present study aimed to assess some biologically active compounds present in medicinal plants as potential COVID-19 inhibitors, using molecular docking methods. The Docking study was performed by Molecular Operating Environment software (MOE). About 20 Compounds were screened in this study; these compounds were selected based on classification of their chemical origin and their antiviral activity from literature. These compounds might be used to inhibit COVID-19 infection. The results demonstrate the effectiveness of this screening strategy, which can lead to rapid drug discovery in response to new infectious diseases. The results showed that many compounds isolated from medicinal plants such as; Gallic acid (- 17.45), Quercetin (- 15.81), Naringin (- 14.50), Capsaicin (- 13.90), and Psychotrine (- 13.5) are important sources for novel antiviral drugs targeting COVID-19.

Keywords: Anti-viral; COVID-19; Docking study; Medicinal plants; Sudan.

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Conflict of interest statement

Conflict of interestThe authors declare that they have no competing interests.

Figures

Fig. 1
Fig. 1
Chemical structure of the top ranked compounds
Fig. 2
Fig. 2
The crystal structure of COVID-19 Mpro in complex with RZG (methyl 4-sulfamoylbenzoate). a Cartoon representation of protomer A of the dimeric Mpro-inhibitor complex. b Surface representation of the Protomer A. Domain I is in purple, domain II is in blue, and domain III is in salmon-red. RZG is presented as green sticks. c A close view of the substrate-binding pocket. The key residues forming the binding pocket are shown as grey sticks
Fig. 3
Fig. 3
3D view of the interaction of the top ranked compounds in the binding site of COVD-19 Mpro. The compounds shown as pink sticks, and residues as gray sticks, the rest of the enzyme structure is represented as faint pink cartoons. The red dashed lines indicate the hydrogen bonds which are labeled with their lengths
See this image and copyright information in PMC

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