Computational Studies on Analogues of 8-Methoxy Derivatives of Fluoroquinolones as Potential Inhibitors of Mycobacterium Tuberculosis
Abstract
Aim and Objectives: This research study aims to find anti-tubercular agents for treating tuberculosis using in-silico approaches. Background: Tuberculosis (TB) is an infectious disease primarily affecting the lungs, though it can spread to almost any tissue or organ in the body and is caused by Mycobacterium tuberculosis (Mtb), an acid-fast bacillus. While TB is typically chronic, persisting for months or even years, it can manifest in acute forms that may prove fatal within weeks or days if left untreated. Material and methods: Moxifloxacin (MOX), a member of the fluoroquinolone class of antibiotics, was selected from the literature, and a library of compounds with 40% structural similarity was downloaded from ZINC database. The binding affinity (ΔG) of this generated library, consisting of 123 compounds, was analyzed using molecular docking with AutoDock-Vina, and the results were compared to the standard MOX. The top 16 compounds exhibiting excellent binding energies were further evaluated for drug-likeness and physicochemical properties using SwissADME and pkCSM tools. Results: The outcomes from the study revealed that the ΔG values of all the compounds were superior to that of the MOX. Compound M110 exhibited the lowest ΔG value of -19.5 kcal/mol. Additionally the selected compounds met all criteria for drug-likeness, physicochemical, pharmacokinetic, and toxicological parameters, indicating their potential as promising therapeutic candidates. Conclusion: The in-silico…
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