Abstract

The Middle East respiratory syndrome coronavirus (MERS-CoV) is the major leading cause of respiratory infections listed as blueprint of diseases by the World Health Organization. It needs immediate research in the developing countries including Saudi Arabia, South Korea, and China. Still no vaccine has been developed against MERS-CoV; therefore, an effective strategy is required to overcome the devastating outcomes of MERS. Computer-aided drug design is the effective method to find out potency of natural phytochemicals as inhibitors of MERS-CoV. In the current study, the molecular docking approach was employed to target receptor binding of CoV. A total of 150 phytochemicals were docked as ligands in this study and found that some of the phytochemicals successfully inhibited the catalytic triad of MERS-CoV. The docking results brought novel scaffolds which showed strong ligand interactions with Arg178, Arg339, His311, His230, Lys146, and Arg139 residues of the viral domains. From the top ten ligands found in this study (i.e., rosavin, betaxanthin, quercetin, citromitin, pluviatilol, digitogenin, ichangin, methyl deacetylnomilinate, kobusinol A, and cyclocalamin) based on best S -score values, two phytochemicals (i.e., pluviatilol and kobusinol A) exhibited all drug-likeness properties following the pharmacokinetic parameters which are important for bioavailability of drug-like compounds, and hence, they can serve as potential drug candidates to stop the viral load. The study revealed that these phytochemicals would serve as strong potential inhibitors and a starting point for the development of vaccines and proteases against MERS-CoV. Further, in vivo studies are needed to confirm the efficacy of these potential drug candidates.

Highlights

  • Middle East respiratory syndrome (MERS) is a lethal respiratory syndrome caused by MERS coronavirus (MERS-CoV)

  • The library of 140 compounds was docked against nsp13 of MERS-CoV using Molecular Operating Environment (MOE)

  • Beta coronavirus is the main causative agent of the Middle East respiratory syndrome, and instead of many contributions by scientists, no accurate drug against MERS-CoV has been discovered since its emergence

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Summary

Introduction

Middle East respiratory syndrome (MERS) is a lethal respiratory syndrome caused by MERS coronavirus (MERS-CoV). In 2012, a 60-year-old man with lung failure in Jeddah, Saudi Arabia, was diagnosed with this syndrome. In 2012, MERS-CoV was isolated from a 60-year-old Saudi male who died from severe respiratory failure [1]. MERS epidemic affected many countries with more severity (affected 1083 individuals in 23 countries) [2]. Viruses from the coronavirus family cause major respiratory and intestinal infections in animals and have been considered pathogenic to humans after the outbreak of SARS epidemic in 2002 and 2003 in China and MERS in 2012 in Saudi Arabia. SARS virus uses an ACE2 enzyme as the receptor and affects the ciliated bronchial epithelial cells [3]. MERS-CoV targets dipeptidyl peptidase 4 (DPP4) and affects the unciliated bronchial epithelial cells [2]

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