[Retracted] Computer‐Aided Prediction and Identification of Phytochemicals as Potential Drug Candidates against MERS‐CoV

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.

[Retracted] Identification of Peptides as Novel Inhibitors to Target IFN‐γ, IL‐3, and TNF‐α in Systemic Lupus Erythematosus

“…Molecular docking is an elaborative approach to foresee the interactions between ligand and targeted amino acids in the binding pocket of the receptor protein [ 28 ]. Computational approaches including molecular docking help scientists to predict the binding capacities of different small molecules and peptides as drug candidates against different receptor proteins [ 29 ].…”

Identification of Plant Peptides as Novel Inhibitors of Orthohepevirus A (HEV) Capsid Protein by Virtual Screening

“…The maximum occupancy of the binding pocket, strong H-bonds, and minimum energy structure confirm the potential of ligand molecules with active residues of the receptor protein. Computational studies help scientists to estimate the results of the proposed study before starting experimental studies [ 21 ].…”

“…With an increase in resistance events in a variety of microbes because of mutational substitutions and adaptive behavior in the microbial genomes, scientists have shifted their direction of research towards medicinal plants. Plants are the sole source of different peptides, phytochemicals, and small organic molecules with great efficacy and less toxicity [ 20 , 21 ].…”

Inhibition of the RNA Polymerase of Tick-Borne Encephalitis Virus: A Molecular Docking and Simulation Study

“…For the docking, the parameters were set as: dummy atoms as the dock site, placement as Triangle Matcher, refinement as Rigid Receptor, both initial and final scoring was at London DG scoring while retaining 20 poses for each compound to find the ligands interactions with the selected residues of the active site. When the docking ended, in order to select a suitable confirmation/pose of the inhibitor within the active site of the target protein, the S-score or docking score was considered [21].…”