Molecular Docking of Inhibitory Activities of Syzygium Cordatum against Mycobacterium Tuberculosis

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.

کلیدواژه ها:

Molecular docking ، Tuberculosis ، Syzgium cordatum ، phytochemicals