Computer-aided analysis of phytochemicals as potential inhibitors against NS5B protein of HCV based on admet properties and molecular docking
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2022
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T.C. Maltepe Üniversitesi
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info:eu-repo/semantics/openAccess
Abstract
Hepatitis C virus (HCV) is a blood-borne RNA virus that has become a severe threat to human lives. Around 200 million people globally and up to 10 million people in Pakistan are suffering from HCV with a very high rate of death and disease. There is no authentic vaccine available on the market and a combination therapy based on genotype, pre-existing liver damage, and prior treatments is used. From a clinical and economical point of view, the development of alternative and compatible regimens for HCV treatment was a need of time. Phytochemicals having a high potential to eliminate viral, bacterial, and fungal-borne infections in human beings and showing low cost of production, highly diverse biochemical properties, and fewer side effects were chosen for the development of new therapies. These have been used for the cure of several pathologies in humans for a long-time. This study was designed for in silico drug development against the nonstructural protein (NS5B) of the hepatitis C virus. The ADMET studies and molecular docking-based analysis were carried out to describe the binding affinities of these phytochemicals. 1a, 1b, 2a, and 3a genotypes of the NS5B region were used. Out of a total of 107 phytochemicals from numerous medicinal plants, i.e., Silybum marianum, Fumaria indica, Moringa peregrine, Erythrina Varigatae, and Tamarix nilotica which are locally available in Pakistan, 23 were carefully chosen for pan-genotypic analysis i.e., Isopomiferin, Silydianin B, Silydianin, Anthraxin, Silybin B, Silybin C, Schizolaenone B, Silybin A, Silybin D, Derrisin, Taxifolin, Isomangostin, Hydroxymunduserone, Lycopene, SigmoidinC, Robustone, Sigmoidin B, Abyssinone V, Osajin, Euchrenone B, Sigmoidin A, Erycristagallin, and Paprarine. They exhibited binding affinities higher than that of the threshold value -7.9 kcal/mol of sofosbuvir against HCV NS5B. All the 23 phytochemicals can be used for in vitro and in vivo analysis for the development of potential HCV inhibitors.
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Phytochemicals, NS5B Protein of HCV, ADMET Properties, Molecular Docking
Journal or Series
Maltepe Üniversitesi Mimarlık ve Tasarım Uluslararası Öğrenci Kongresi
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Saba, N. (2022). Computer-aided analysis of phytochemicals as potential inhibitors against NS5B protein of HCV based on admet properties and molecular docking. Boğa, R. ve Sezen, A. H. (Ed.). Maltepe Üniversitesi Mimarlık ve Tasarım Uluslararası Öğrenci Kongresi içinde (ss. 24). İstanbul: T.C. Maltepe Üniversitesi.
