Molecular Docking of Quercetin for Inhibition of Enoyl-Acyl Carrier Protein Reductase in Mycobacterium tuberculosis
DOI:
https://doi.org/10.51574/hayyan.v2i3.4345Keywords:
Quercetin, Enoyl-Acyl Carrier Protein Reductase, Molecular Docking, Anti-Tuberkulosis, Mycobacterium tuberculosis, InhibitorAbstract
Tuberculosis remains a global health issue, with treatment hindered by drug resistance. This study aims to identify the potential of Quercetin as an inhibitor of Enoyl-Acyl Carrier Protein Reductase (M. tuberculosis), a key enzyme in the fatty acid biosynthesis of the bacteria. Using molecular docking, Quercetin is evaluated based on its binding affinity and stability with the target protein. The docking results show that Quercetin binds to the active site of Enoyl-Acyl Carrier Protein Reductase through hydrogen bonds, π-alkyl, and π-sigma interactions, with an RMSD value of 1.6466 Å, indicating valid results. Comparison with the control compound, 5-hexyl-2-(2-methylphenoxy)phenol, reveals that Quercetin has a stronger binding affinity, supporting its potential as a more effective enzyme inhibitor. These findings open new opportunities for the development of natural compound-based anti-Tuberculosis therapies that can address the growing problem of drug resistance. Further research is needed for experimental validation in biological models and the development of more efficient Quercetin formulations.
References
Berman, et al. (2017). Potensi Quercetin sebagai Inhibitor Enoyl-Acyl Carrier Protein Reductase pada Mycobacterium tuberculosis: Pendekatan Molecular Docking. Journal of Molecular Biology, 10(5), 112–118. https://doi.org/10.1016/j.jmb.2017.04.007
Irfandi, R., Raya, I., Ahmad, A., Fudholi, A., Riswandi, Santi, S., Azalea, W. P., Putri, S. E., Alam, M. N., Supratman, U., Olubode, S. O., Abdalrazaq, E. A., Kandeel, M., Soekamto, N. H., Natsir, H., Maming, & Ramlawati. (2024). Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies. Molecular Diversity, 28(5), 3199–3214. https://doi.org/10.1007/s11030-023-10747-y
Irfandi, R., Raya, I., Ahmad, A., Fudholi, A., Santi, S., Puspa Azalea, W., Ratih Tirto Sari, D., Jarre, S., Eka Putri, S., & Kartina, D. (2023). Anticancer potential of Cu(II)prolinedithiocarbamate complex: design, synthesis, spectroscopy, molecular docking, molecular dynamic, ADMET, and in-vitro studies. Journal of Biomolecular Structure and Dynamics, 1–13. https://doi.org/10.1080/07391102.2023.2169764
Istyastono, E. P. (2010). Docking Studies of Curcumin As a Potential Lead Compound To Develop Novel Dipeptydyl Peptidase-4 Inhibitors. Indonesian Journal of Chemistry, 9(1), 132–136. https://doi.org/10.22146/ijc.21574
Organization., W. H. (2020). Global tuberculosis report 2020. World Health Organization.
Rauf, et al. (2017). Flavonoid Interactions with Target Proteins in Mycobacterium tuberculosis: Molecular Insights. Bioorganic Chemistry, 70(2), 45–54. https://doi.org/10.1016/j.bioorg.2017.02.014
Rauf et al., A. (2018). Interaction between Flavonoids and Enzymes in M. tuberculosis Resistance Mechanisms. Molecular Pharmacology, 13(2), 25–32. https://doi.org/10.1021/mp400232
Saeed, et al. (2018). Quercetin sebagai Agen Antimikroba terhadap Mycobacterium tuberculosis. Antimicrobial Agents and Chemotherapy, 62(3), e02488-17. https://doi.org/10.1128/AAC.02488-17
