Molecular Docking Senyawa Bioaktif Ekstrak Daun Cantigi (Vaccinium varingiaefolium (Blume) Leaves) pada Enzim COX-2 sebagai Anti-Inflamasi Molecular Docking of Bioactive Compounds from Cantigi (Vaccinium varingiaefolium (Blume)) Leaf Extract with the COX-2 Enzyme as an Anti-Inflammatory Agent
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66-79
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10.58578/masaliq.v6i1.8307
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Authors:
Salsa Yosrika Putri1*, Fitri Amelia2 
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Abstract
The use of natural products as anti-inflammatory agents is becoming increasingly important due to the long-term side effects of synthetic drugs. Cantigi (Vaccinium varingiaefolium), an Indonesian mountain plant species, is known to contain various bioactive compounds. This study aimed to explore the potential of compounds from cantigi leaves as COX-2 enzyme inhibitors using a molecular docking approach. A total of 19 compounds were examined through Lipinski screening, ADMET prediction, and docking against COX-2 (PDB: 6COX). The results showed that eight compounds met all Lipinski parameters and thus have potential to be developed as oral drug candidates, while ADMET analysis indicated that α-bisabolol and 2H-tetrazole possess favorable absorption and distribution profiles with minimal toxicity. Molecular docking analysis revealed that ligand 14 exhibited the highest binding energy (ΔG = –7.8262 kcal/mol) and interacted with the His386 residue, the same binding site as indomethacin, thereby suggesting a potentially similar mechanism of action. This study concludes that several compounds from cantigi leaves have promising potential as natural anti-inflammatory agents. These findings contribute to the development of local phytopharmaceuticals based on computational evidence and provide a foundation for further experimental research in the development of effective and safe herbal medicines.
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References
Abdellatif, K. R. A., Abdelall, E. K. A., Elshemy, H. A. H., El-Nahass, E. S., Abdel-Fattah, M. M., & Abdelgawad, Y. Y. M. (2021). New indomethacin analogs as selective COX-2 inhibitors: Synthesis, COX-1/2 inhibitory activity, anti-inflammatory, ulcerogenicity, histopathological, and docking studies. Archiv der Pharmazie, 354(4), e2000328. https://doi.org/10.1002/ardp.202000328
Benet, L. Z., Hosey, C. M., Ursu, O., & Oprea, T. I. (2016). BDDCS, the Rule of 5 and drugability. Advanced Drug Delivery Reviews, 101, 89–98. https://doi.org/10.1016/j.addr.2016.05.007
Hemavathi, K. N., Skariyachan, S., Raju, R., Keshava Prasad, T. S., & Abhinand, C. S. (2024). Computational screening of potential anti-inflammatory leads from Jeevaneeya Rasayana plants targeting COX-2 and 5-LOX by molecular docking and dynamic simulation approaches. Computers in Biology and Medicine, 171, 108164. https://doi.org/10.1016/j.compbiomed.2024.108164
Jantarawong, S., Wathanaphanit, P., & Panichayupakaranant, P. (2025). Prediction of ADMET profile and anti-inflammatory potential of chamuangone. Scientific Reports, 15(1), 2963. https://doi.org/10.1038/s41598-025-86809-y
Khalil, N. A., Ahmed, E. M., Tharwat, T., & Mahmoud, Z. (2024). NSAIDs between past and present; a long journey towards an ideal COX-2 inhibitor lead. RSC Advances, 14(42), 30647–30661. https://doi.org/10.1039/d4ra04686b
Kitchen, D. B., Decornez, H., Furr, J. R., & Bajorath, J. (2004). Docking and scoring in virtual screening for drug discovery: Methods and applications. Nature Reviews Drug Discovery, 3(11), 935–949. https://doi.org/10.1038/nrd1549
Kosasih, K., Sumaryono, W., Supriyono, A., & Mudhakir, D. (2020). Possible cytotoxic activity analysis of diethyl ether extract of Vaccinium varingiaefolium (Blume) Miq. leaves by GC-MS method. Journal of Pharmaceutical Sciences and Research, 12(6), 840–847.
Kosasih, K., Sumaryono, W., Supriyono, A., & Mudhakir, D. (2022). Cytotoxic effect of Cantigi [Vaccinium varingiaefolium (Blume) Miq.] extracts on T47D cells. AIP Conference Proceedings, 2563(1), 050014. https://doi.org/10.1063/5.0103147
Magni, A., Agostoni, P., Bonezzi, C., Massazza, G., Menè, P., Savarino, V., & Fornasari, D. (2021). Management of osteoarthritis: Expert opinion on NSAIDs. Pain and Therapy, 10(2), 783–808. https://doi.org/10.1007/s40122-021-00260-1
Meng, X., Zhang, H., Mezei, M., & Cui, M. (2011). Molecular docking: A powerful approach for structure-based drug discovery. Current Computer-Aided Drug Design, 7(2), 146–157. https://doi.org/10.2174/157340911795677602
Pan, M., Lai, C., & Ho, C. (2010). Anti-inflammatory activity of natural dietary flavonoids. Food & Function, 1(1), 15–31. https://doi.org/10.1039/c0fo00103a
Rahman, A. (2023). Studi Doking Molekuler Perbandingan Evektivitas Senyawa Dari Buah Morinda Citrifolia L. Sebagai Antikanker Molecular Docking Studies Of Comparison The Effectiveness Compounds From Morinda Citrifolia L. Fruits As An Anticancer. CHEMVIRO: Jurnal Kimia dan Ilmu Lingkungan, 1(2), 57–65.
Saputri, F. C., & Zahara, R. (2016). Uji Aktivitas Anti-Inflamasi Minyak Atsiri Daun Kemangi (Ocimum americanum L.) pada Tikus Putih Jantan yang Diinduksi Karagenan. Pharmaceutical Sciences and Research, 3(3), 107–119. https://doi.org/10.7454/psr.v3i3.3619
Tao, X., Huang, Y., Wang, C., Chen, F., Yang, L., Ling, L., Che, Z., & Chen, X. (2020). Recent developments in molecular docking technology applied in food science: A review. International Journal of Food Science and Technology, 55(1), 33–45. https://doi.org/10.1111/ijfs.14325
Yulyana, A., Winarno, H., & Kosasih, K. (2016). Karakterisasi Ekstrak Daun Cantigi (Vaccinium varingiaefolium Miq.). Jurnal Sains dan Kesehatan, 1(5), 276–283. https://doi.org/10.25026/jsk.v1i5.50