Computational Investigation of Ciprofloxacin-Related Compounds as Potential Therapeutic Inhibitors of Mycobacterium tuberculosis
Abstract
Aim and Objectives: The goal of the current study is to employ in-silico methods to identify anti-tubercular drugs. Background: Mycobacterium tuberculosis (Mtb), an acid-fast bacillus, is the causative agent of tuberculosis (TB). It is a deadly infectious disease that mainly affects the lungs but can spread to nearly any tissue or organ in the body. Although TB is usually chronic, lasting months or even years, it can also exhibit acute forms that, if untreated, can be fatal in a matter of weeks or days. Material and Methods: Ciprofloxacin (CFX), an antibiotic from the fluoroquinolone class, was selected based on literature review. A library of compounds with at least 40% structural similarity to CFX was retrieved from the ZINC database. Molecular docking was performed using AutoDock-Vina to evaluate the binding affinity (ΔG) of the 32 selected compounds, and the results were compared to CFX as a reference. The top 10 compounds with the lowest binding energies were further analyzed for drug-likeness and physicochemical properties using SwissADME and pkCSM tools. Results: The study's findings revealed that all analogs had ΔG values higher than that of CFX, with SD25 exhibiting the most notable ΔG value at -18.4 kcal/mol. Additionally, the selected analogs met all pharmacokinetic, toxicological, physicochemical, and drug-likeness criteria, suggesting their potential as effective therapeutic candidates. Conclusion: All of the chosen analogs showed the ability to bind and inhibit…
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