Paradigm of Well-Orchestrated Pharmacokinetic Properties of Curcuminoids Relative to Conventional Drugs for the Inactivation of SARS-CoV-2 Receptors: An In Silico Approach

Author:

Srivastava Akhileshwar Kumar1ORCID,Singh Divya2,Yadav Priya1,Singh Monika3ORCID,Singh Sandeep Kumar4,Kumar Ajay5ORCID

Affiliation:

1. Centre of Advanced Study in Botany, Institute of Science, Banaras Hindu University, Varanasi 221005, India

2. Central Sericultural Research and Training Institute, Mysore 570011, India

3. Department of Biotechnology, School of Applied and Life Sciences, Uttaranchal University, Dehrdaun 2480071, India

4. Division of Microbiology, Indian Agricultural Research Institute, Pusa, New Delhi 110012, India

5. Amity Institute of Biotechnology, Amity University, Noida 201303, India

Abstract

To cure SARS-CoV-2 infection, the repurposing of conventional antiviral drugs is currently advocated by researchers, though their action is not very effective. The present study, based on in silico methods, was intended to increase the therapeutic potential of conventional drugs: hydroxychloroquine (HCQ), favipiravir (FAV), and remdesivir (REM) by using curcuminoids like curcumin (CUR), bisdemethoxycurcumin (BDMC), and demethoxycurcumin (DMC) as adjunct drugs against SARS-CoV-2 receptor proteins, namely main protease (Mpro) and the S1 receptor-binding domain (RBD). The curcuminoids exhibited similar pharmacokinetic properties to the conventional drugs. The webserver (ANCHOR) predicted greater protein stability for both receptors with a disordered score (<0.5). The molecular docking study showed that the binding energy was highest (−27.47 kcal/mol) for BDMC toward Mpro receptors, while the binding energy of CUR (−20.47 kcal/mol) and DMC (−20.58 kcal/mol) was lower than that of HCQ (−24.58 kcal/mol), FAV (−22.87 kcal/mol), and REM (−23.48 kcal/mol). In the case of S1-RBD, CUR had the highest binding energy (−38.84 kcal/mol) and the lowest was in FAV (−23.77 kcal/mol), whereas HCQ (−35.87 kcal/mol) and REM (−38.44 kcal/mol) had greater binding energy than BDMC (−28.07 kcal/mol) and DMC (−30.29 kcal/mol). Hence, this study envisages that these curcuminoids could be employed in combination therapy with conventional drugs to disrupt the stability of SARS-CoV-2 receptor proteins.

Publisher

MDPI AG

Subject

General Medicine

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