Computation Approach of Extract Enhalus acoroides Against Lipoate Protein Ligase: A Study of Molecular Docking and Pharmacophore

Abstract

Tuberculosis (TB) is an infectious ailment instigated by the bacterium Mycobacterium tuberculosis. The escalating prevalence of antibiotic resistance poses a formidable challenge in the management of TB. Genetic variances within Mycobacterium tuberculosis lead to swift evolution and the formulation of strains that prove arduous to treat. The study is focused on discerning the molecular inhibitory potential of the secondary metabolite compound from Enhalus acoroides against the enzyme Lipoate Protein Ligase, pivotal in the lipoil binding process to the carrier protein during the synthesis of fatty acids in Mycobacterium tuberculosis. The determination of extract toxicity through BSLT testing, identification of the extract compound via GC-MS Analysis, followed by molecular inhibition in Silico using the PyRx application, and binding interpretation using the Biovia Studio application. The research findings reveal that the methanol extract of Enhalus acoroides manifests toxic properties with an LC50 value of 128.22 ppm, containing compounds such as Lanosterol, Benzamide, N, N’-1,4- phenylenebis, and Astargalin. These three compounds are anticipated to exhibit a substantial binding potential on the 1W66 receptor, with a binding affinity ranging from -7.5 to -6.8, -7.8 kcal/mol, ultimately resulting in the impediment of fatty acid synthesis in Mycobacterium tuberculosis cells.