Molecules against Covid-19: An in silico approach for drug development

Abstract

A large number of deaths have been caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) worldwide, turning it into a serious and momentous threat to public health. This study tends to contribute to the development of effective treatment strategies through a computational approach, investigating the mechanisms in relation to the binding and subsequent inhibition of SARS-CoV-2 ribonucleic acid (RNA)-dependent RNA polymerase (RdRp). Molecular docking was performed to screen six naturally occurring molecules with antineoplastic properties (Ellipticine, Ecteinascidin, Homoharringtonine, Dolastatin 10, Halichondrin, and Plicamycin). Absorption, distribution, metabolism, and excretion (ADME) investigation was also conducted to analyze the drug-like properties of these compounds. The docked results have clearly shown binding of ligands to the SARS-CoV-2 RdRp protein. Interestingly, all ligands were found to obey Lipinski’s rule of five. These results provide a basis for repurposing and using molecules, derived from plants and animals, as a potential treatment for the coronavirus disease 2019 (COVID-19) infection as they could be effective therapeutics for the same.

Evaluation of some flavanones as potential inhibitors for SARS-CoV-2 by molecular docking and pharmacological analysis

“…The Lipinski rule does not recommend more than one violation of an orally bioactive molecules. The ADME results obtained from the calculations revealed that all values obtained for compounds remained within the defined limits as specified in Lipinski's RO5 (Bharti & Shukla. 2021;Kouznetsov.…”

Mesenchymal Stem Cell-Derived Extracellular Vesicles in the Management of COVID19-Associated Lung Injury: A Review on Publications, Clinical Trials and Patent Landscape

“…The in silico approaches, such as docking, is well-regarded and validated for predicting new drug-target associations. Several computational studies are reported on the virtual drug repurposing screening and prediction of potential drug-like occurring molecules against SARS-CoV-2; however, many of them explore natural or other molecules known in the literature [ 80 – 82 ]. MSC-derived EVs were known to contain miRNAs that are being investigated for their role in the progression, diagnosis and treatment of various diseases [ 83 ].…”

Modern drug discovery applications for the identification of novel candidates for COVID-19 infections

“…Docking findings have conclusively demonstrated ligand binding to the SARS-CoV-2 RdRp protein. These findings give a rationale for repurposing and employing compounds derived from plants and animals as prospective treatments for the coronavirus disease 2019 (COVID-19) infection, since they may be effective therapies for the same [ 63 ].…”

“…Rutin (24) and Nicotiflorin (25) are glycoside flavonoids found in various medicinal plants and ayurvedic tea [ 63 ]. Rutin Hydrolysis Quercetin and other human metabolites have antioxidant, anti-inflammatory, and antiviral characteristics that contribute to a healthy diet.…”