Peran Kimia Medisinal Dalam Pengembangan Obat Antibakteri: Pendekatan Komputasi dan Eksplorasi Senyawa Bioaktif dari Sumber Alam
DOI:
https://doi.org/10.31004/joecy.v5i2.249Keywords:
Medicinal chemistry; antibacterial; computational approaches; natural compounds; molecular dockingAbstract
The development of bacterial resistance to conventional antibiotics is a serious challenge in the world of health, so innovative approaches are needed in the discovery of new antibacterial drugs. Medicinal chemistry plays a vital role in this process through interdisciplinary strategies that combine molecular design, computational technology, and natural resource exploration. Computational approaches such as molecular docking and deep learning allow efficient compound screening, accelerating the process of identifying potential drug candidates. On the other hand, natural resources provide a variety of bioactive compounds such as alkaloids, flavonoids, and terpenoids that have antibacterial activity. Case studies of the discovery of Halicin and mangiferin compounds emphasise the great potential of this method. Although challenges such as bioavailability and toxicity still exist, technological advances and the integration of computational approaches with ethnopharmaceuticals open up great opportunities in the development of new, more effective and selective antibacterial agents.
References
Akter, T., Chakma, M., Tanzina, A. Y., Rumi, M. H., Shimu, M. S. S., Saleh, M. A., Mahmud, S., Sami, S. A., & Emran, T. Bin. (2022). Curcumin Analogues as a Potential Drug against Antibiotic Resistant Protein, β-Lactamases and L, D-Transpeptidases Involved in Toxin Secretion in Salmonella typhi: A Computational Approach. BioMedInformatics, 2(1), 77–100. https://doi.org/10.3390/biomedinformatics2010005
Almihyawi, R. A. H., Naman, Z. T., Al-Hasani, H. M. H., Muhseen, Z. T., Zhang, S., & Chen, G. (2022). Integrated computer-aided drug design and biophysical simulation approaches to determine natural anti-bacterial compounds for Acinetobacter baumannii. Scientific Reports, 12(1), 1–14. https://doi.org/10.1038/s41598-022-10364-z
Alves, M. J., Froufe, H. J. C., Costa, A. F. T., Santos, A. F., Oliveira, L. G., Osório, S. R. M., Abreu, R. M. V., Pintado, M., & Ferreira, I. C. F. R. (2014). Docking studies in target proteins involved in antibacterial action mechanisms: Extending the knowledge on standard antibiotics to antimicrobial mushroom compounds. Molecules, 19(2), 1672–1684. https://doi.org/10.3390/molecules19021672
Amin, S., Pratama, D. E., Medisinal, K., & Obat, P. (2025). Peran Kimia Medisinal dalam Pengembangan Obat Antikanker : Pendekatan Komputasi dan Eksplorasi Senyawa Bioaktif dari Sumber. 1(6), 1356–1361.
Boddupalli, B. M., Ramani, R., Owiti, E., Nelson, E., & Mungoma, M. (2024). Molecular Docking Studies and Antibacterial Evaluation of Urtica massaica Leaves. Biomedical and Pharmacology Journal, 17(3), 1523–1530. https://doi.org/10.13005/bpj/2961
de Sá, A. G. C., & Ascher, D. B. (2025). Auto-ADMET: An Effective and Interpretable Automl Method for Chemical ADMET Property Prediction. 1(1), 1–15. http://arxiv.org/abs/2502.16378
Degfie, T., Endale, M., Tafese, T., Dekebo, A., & Shenkute, K. (2022). In vitro antibacterial, antioxidant activities, molecular docking, and ADMET analysis of phytochemicals from roots of Hydnora johannis. Applied Biological Chemistry, 65(1). https://doi.org/10.1186/s13765-022-00740-8
Emran, T. Bin, Rahman, M. A., Uddin, M. M. N., Dash, R., Hossen, M. F., Mohiuddin, M., & Alam, M. R. (2015). Molecular docking and inhibition studies on the interactions of Bacopa monnieri’s potent phytochemicals against pathogenic Staphylococcus aureus. DARU, Journal of Pharmaceutical Sciences, 23(1), 1–8. https://doi.org/10.1186/s40199-015-0106-9
Islam, S., Hussain, E. A., Shujaat, S., Khan, M. U., Ali, Q., Malook, S. U., & Ali, D. (2024). Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis. AMB Express, 14(1). https://doi.org/10.1186/s13568-024-01741-0
Jukič, M., & Bren, U. (2022). Machine Learning in Antibacterial Drug Design. Frontiers in Pharmacology, 13(May), 1–11. https://doi.org/10.3389/fphar.2022.864412
Secara, B., Vitro, I. N., & Salmonella, T. (2021). Sintesis dan Uji Aktivitas Antibakteri Senyawa 1-Alil-3- Benzoiltiourea Secara In Vitro Terhadap Salmonella Typhi Isolat Darah.
Shidiki, A., & Vyas, A. (2022). Molecular docking and pharmacokinetic prediction of phytochemicals from Syzygium cumini in interaction with penicillin-binding protein 2a and erythromycin ribosomal methylase of Staphylococcus aureus. Biotechnologia, 103(1), 5–18. https://doi.org/10.5114/bta.2022.113910
Singu, P. S., Chilakamarthi, U., Mahadik, N. S., Keerti, B., Valipenta, N., Mokale, S. N., Nagesh, N., & Kumbhare, R. M. (2021). Benzimidazole-1,2,3-triazole hybrid molecules: synthesis and study of their interaction with G-quadruplex DNA. RSC Medicinal Chemistry, 12(3), 416–429. https://doi.org/10.1039/d0md00414f
Song, M., Liu, Y., Li, T., Liu, X., Hao, Z., Ding, S., Panichayupakaranant, P., Zhu, K., & Shen, J. (2021). Plant Natural Flavonoids Against Multidrug-Resistant Pathogens. Advanced Science, 8(15), 1–11. https://doi.org/10.1002/advs.202100749
Teng, Z., Guo, Y., Liu, X., Zhang, J., Niu, X., Yu, Q., Deng, X., & Wang, J. (2019). Theaflavin-3,3´-digallate increases the antibacterial activity of β-lactam antibiotics by inhibiting metallo-β-lactamase activity. Journal of Cellular and Molecular Medicine, 23(10), 6955–6964. https://doi.org/10.1111/jcmm.14580
Tri, A., Pratita, K., Amin, S., Fathurohman, M., & Subela, S. A. (2023). Aktivitas antibakteri senyawa fikobiliprotein dari mikroalga hijau. Prosiding Seminar Nasional Diseminasi Penelitian, 3(September), 2964–6154.
Yan, Y., Xia, X., Fatima, A., Zhang, L., Yuan, G., Lian, F., & Wang, Y. (2024). Antibacterial Activity and Mechanisms of Plant Flavonoids against Gram-Negative Bacteria Based on the Antibacterial Statistical Model. Pharmaceuticals, 17(3). https://doi.org/10.3390/ph17030292
Yang, M. (2023). Molecular dynamics simulations: Chemical advances and applications. Journal of Physics: Conference Series, 2608(1), 4–6. https://doi.org/10.1088/1742-6596/2608/1/012044
Yohannes, R., Geremew, T., Tafese, T., & Endale, M. (2023). Antibacterial and antioxidant activity of compounds from Citrus sinensis L. peels and in silico molecular docking study. International Journal of Secondary Metabolite, 10(3), 437–458. https://doi.org/10.21448/ijsm.1180610
Yuan, G., Guan, Y., Yi, H., Lai, S., Sun, Y., & Cao, S. (2021). Antibacterial activity and mechanism of plant flavonoids to gram-positive bacteria predicted from their lipophilicities. Scientific Reports, 11(1), 1–15. https://doi.org/10.1038/s41598-021-90035-7
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2025 Saeful Amin, AlifiaFauziah, Najelina Shifa, Neneng Reva
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
