Molecular Docking of Inhibitory Activities of Syzygium Cordatum against Mycobacterium Tuberculosis

Publish Year: 1401
نوع سند: مقاله ژورنالی
زبان: English
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JR_AJCS-5-2_006

تاریخ نمایه سازی: 27 فروردین 1401

Abstract:

Tuberculosis remains a significant infectious disease-causing over ۱.۸ million deaths a year, making it one of the world’s most deadly human pathogens. Phytochemicals from natural products are intensely becoming alternative sources of antimicrobial agents with striking mechanisms of action and common side effects compared to synthetic drugs such as isoniazid (−۴.۷ kcal/mol), pyrazinamide (−۴.۴ kcal/mol), and ethambutol (−۴.۵ kcal/mol). Isolated phytochemicals from the bark of Syzygium cordatum were evaluated for antimicrobial activity against mycobacterium tuberculosis through molecular docking. It was observed that quite a number of the phytochemicals have good binding affinities much better than those of the commonly used first-line drugs. Pharmacokinetics analysis of these phytochemicals revealed that binding affinity alone is not enough to prove the potency of a promising drug candidate. Only ۷ compounds among the ۱۸ screened compounds passed all the analyses and are identified as potential mycobacterium tuberculosis (۴RHT) inhibitors. This study thereby recommends Arjunolic acid (−۸.۲ kcal/mol), Caffeic acid (−۵.۸ kcal/mol), Cinnamic acid (−۵.۶ kcal/mol), Epifriedelinol (−۸.۹ kcal/mol), Friedelin (−۸.۸ kcal/mol), Hexahydroxydiphenic acid (−۶.۶ kcal/mol) and Sinapic acid (−۵.۳ kcal/mol) as potential inhibitors of mycobacterium tuberculosis (۴ RHT) with better pharmacokinetics and bioavailability.

Authors

Omolara Adeboye

Department of Chemistry, Emmanuel Alayande College of Education, Oyo, Oyo state, Nigeria

Francis Oyeleke

Department of Chemistry, Ekiti State University, Ado Ekiti, Ekiti state, Nigeria

Saheed Agboluaje

Department of Chemistry, Ekiti State University, Ado Ekiti, Ekiti state, Nigeria

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