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Licensed Unlicensed Requires Authentication Published online by De Gruyter October 22, 2021

Arq Ajīb – a wonder Unani formulation for inhibiting SARS-CoV-2 spike glycoprotein and main protease – an in silico approach

N. Zaheer Ahmed , G. Dicky John Davis , Asim Ali Khan , Lavanya Prabhakar , Meena Ram Paratap , Zeba Afnaan , Meera Devi Sri and Noman Anwar ORCID logo EMAIL logo

Abstract

Objectives

The current pandemic caused by Severe Acute Respiratory Syndrome Corona-Virus 2 (SARS-CoV-2) has become a global health menace with significant morbidity and mortality besides huge socioeconomic implications. Despite the approval of few vaccines for the prevention of the disease, the discovery of safe and effective countermeasures especially from natural sources is of paramount importance, as the number of cases continues escalating. Arq Ajīb has long been used for various diseases and its ingredients have been reported for antiviral, antimicrobial, antipyretic, anti-inflammatory, antioxidant activities. The present study investigates the inhibitory effect of phytocompound of Arq Ajīb on potential drug targets of SARS-CoV-2.

Methods

The structures of phytocompounds present in Arq Ajīb were retrieved from PubChem database and some were illustrated using Marvin Sketch. SARS-CoV-2 S glycoprotein (PDB ID: 6LZG) and 3CLpro (PDB ID: 7BQY) were selected as the target protein. Dock Prep module in UCSF Chimera software was used for receptor structure processing. AutoDock Vina was used to calculate the binding affinities between the protein and ligands and to predict most promising compounds with best scores.

Results

Molecular docking results predicted that the phytocompounds of Arq Ajīb had good binding affinity and interaction with S glycoprotein and 3CLpro. Quercetin and Isorhoifolin from Mentha arvensis were identified as promising candidates with the potential to interact with 3CLpro and spike glycoprotein and inhibit the viral replication and its entry into the host.

Conclusions

Arq Ajīb may prove valuable for developing novel therapeutic candidate for COVID-19; however, it has to be substantiated further with in-vitro and in-vivo studies.


Corresponding author: Dr. Noman Anwar, Research Officer (Unani), Regional Research Institute of Unani Medicine, N1, West Mada Church Road, Royapuram, Chennai600013, Tamil Nadu, India, E-mail:

Funding source: Central Council for Research in Unani Medicine

Acknowledgments

Authors acknowledge Director General, CCRUM, Ministry of Ayush, Govt. of India for financial support for this study.

  1. Research funding: Central Council for Research in Unani Medicine, New Delhi, Ministry of Ayush, Govt. of India.

  2. Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  3. Competing interests: The authors declare no competing interests

  4. Ethical declaration: The present study is a preliminary computational study and does not involve any animal or human subjects; hence it does not involve any ethical and legal dimensions.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/jcim-2021-0241).


Received: 2021-06-05
Accepted: 2021-10-06
Published Online: 2021-10-22

© 2021 Walter de Gruyter GmbH, Berlin/Boston

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