An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview

Susankar Kushari; Iswar Hazarika; Damiki Laloo; Suman Kumar; Jun Moni Kalita; Himangshu Sarma

doi:10.1007/s11224-022-02066-z

An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview

Struct Chem. 2023;34(3):1073-1104. doi: 10.1007/s11224-022-02066-z. Epub 2022 Oct 1.

Authors

Susankar Kushari^{1

2}, Iswar Hazarika^{1

3}, Damiki Laloo^{1

4}, Suman Kumar^{1

2}, Jun Moni Kalita^{1

2}, Himangshu Sarma^{5

6}

Affiliations

¹ Assam Science and Technology University, Guwahati-781013, Assam, India.
² Department of Pharmaceutical Chemistry, Girijananda Chowdhury Institute of Pharmaceutical Science, Guwahati-781017 Assam, India.
³ Department of Pharmacology, Girijananda Chowdhury Institute of Pharmaceutical Science, Guwahati-781017 Assam, India.
⁴ Phytochemical Research Laboratory, Department of Pharmacognosy, Girijananda Chowdhury Institute of Pharmaceutical Science, Guwahati-781017 Assam, India.
⁵ Sophisticated Analytical Instrument Facility (SAIF), Girijananda Chowdhury Institute of Pharmaceutical Science, Guwahati-781017 Assam, India.
⁶ Dibrugarh-784006, Assam, India Department of Pharmaceutical Sciences, Faculty of Science & Engineering, Dibrugarh University.

Abstract

COVID-19 and its causative organism SARS-CoV-2 paralyzed the world and was designated a pandemic by the World Health Organization in March 2020. The worldwide health system is trying to discover an effective therapeutic measure since no clinically authorized medications are present. Screening of plant-derived pharmaceuticals may be a viable technique to fight COVID-19 in this vital situation. This review discusses the potential application of in silico approaches in developing new therapeutic molecules related to preventing SARS-CoV-2 infection. Also, it describes the binding affinity of various phytoconstituents with distinct SARS-CoV-2 target sites. In this perspective, an extensive literature survey was carried out to find the potential phytoconstituents to develop new therapeutic entities to treat COVID-19 in different online academic databases and books. Data retrieved from databases were analyzed and interpreted to conclude that many phytochemicals will bind with the 3-chymotrypsin-like (3CLpro) and papain-like proteases (PL^pro), spike glycoprotein, ACE-2, NSP15-endoribonuclease, and E protein targets of SARS-CoV-2 main protease using in silico molecular docking approach. The present investigations reveal that phytoconstituents such as curcumin, apigenin, chrysophanol, and gingerol are significantly binding with spike glycoprotein; laurolistine, acetoside, etc. are bound with M^pro for anti-SARS-CoV-2 therapies. Using virtual applications of in silico studies, the current study constitutes a progressive data analysis on the mechanism of binding efficiency of distinct classes of plant metabolites against the active sites of SARS-CoV-2. Furthermore, the current review also demonstrates the fundamental necessity of the alternative and complementary medicine for future therapeutic uses of phytoconstituents by phytochemists in the fight against COVID-19.

Keywords: COVID-19; In silico docking; Phytoconstituents; SARS-CoV-2.

© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022, Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Publication types

Review