In Silico Active Compounds of Musa troglodytarum L. as Antibiotic Candidates for Tuberculosis

Abstract

The primary approach for managing tuberculosis involves the use of antibiotics, such as isoniazid. Over the course of time, genetic mutations give rise to bacterial resistance against synthetic medications. As a result of this phenomenon, the aforementioned impacts can be mitigated through the utilisation of bioactive compounds derived from naturally occuring substances, such as mature bananas (Musa troglodytarum L). The objective of this work was to assess the pharmacokinetics and physicochemical properties of Rrespon bananas, as well as their binding affinity on the 4KL9 receptor, in order to anticipate potential toxicity using the in silico molecular docking approach. The findings indicate that the Rangga banana contains Fumaric acid and Benzoic Acid compounds that exhibit a stronger binding affinity for the 4KL9 receptor compared to isoniazid. The ligand's binding affinity is more negative by -4.8 kcal/mol and -5.4 kcal/mol, satisfying Lipinski's five laws, including a molecular weight of 116.072 g/mol and 122.123 g/mol, Log p values of 0.2882 and 1.3848, HBA values of 2 and 1, and HBD values of 2 and 1. Additionally, the compounds demonstrate a favourable ADME profile (Absorption, Distribution, Metabolism, and Excretion) and fall within toxicity classes 3 and 4, which are considered safer than isoniazid. Consequently, these two compounds possess potential as tuberculosis drugs that minimise adverse effects.