In Silico Molecular Docking of Flavonoids from Vitex trifolia L. Leaves as Potential Inhibitors of EGFR Double Mutations
DOI:
https://doi.org/10.33096/pharmrep.v5i1.397Kata Kunci:
Binding affinity, EGFR, flavonoid, molecular docking, phytochemical.Abstrak
The Legundi plant (Vitex trifolia L.) is known to contain flavonoid compounds that exhibit potential anticancer activity through the inhibition of cancer cell growth. This study aimed to evaluate the binding affinity of flavonoid compounds from Vitex trifolia L. leaves against the epidermal growth factor receptor (EGFR) with double mutations (L858R/T790M) using a molecular docking approach. An in silico study was conducted by docking flavonoid compounds with the EGFR protein (PDB ID: 3IKA) using the AutoDock Vina program. A total of 14 flavonoid compounds were analyzed to assess their binding affinity and interaction profiles. The docking results revealed that the compound 2-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-2,3-dihydro- 4H-chromen-4-one (C18H18O6) exhibited the lowest binding free energy, indicating the strongest affinity toward the target receptor. Furthermore, the interaction analysis showed that this compound formed multiple types of interactions with the EGFR active site, including hydrogen bonds, hydrophobic interactions, van der Waals forces, and ionic interactions. These findings suggest that flavonoid compounds from Vitex trifolia L. have potential as inhibitors of EGFR double mutations and may serve as promising candidates for further development as anticancer agents.
Referensi
Al-Mahrami, N., Nair, S. S. K., Al Mawali, A., Beema Shafreen, R. M., Ullah, S., Halim, S. A., Al-Harrasi, A., & Sivakumar, N. In-silico and in-vitro studies to identify potential inhibitors of SARS-CoV-2 spike protein from Omani medicinal plants. Heliyon, 2024; 10(21), e39649. https://doi.org/10.1016/j.heliyon.2024.e39649
Wati, A., Herman, H., Kosman, R., Utami, R. P., Ifdhollusyafaah, Sartika, A. A., ... & Fawwaz, M. In Vivo Anti‐Rheumatoid, Anti‐Inflammatory, and Analgesic Activities of Myristica fragrans Houtt With Docking Molecular Targeting TLR‐4 and HTRA‐1. ChemistrySelect, 2026; 11(7), e04440.
Fawwaz, M., Yusri, I., Pratama, M, Azizah, R.N., Gozal, R.A., et al. Molecular Insight, Antioxidant, and Cytotoxicity Evaluation of Vitex trifolia Leaves Against EGFR L858R/T790M and Wild Type in Lung Carcinoma. ChemistrySelect, 2025; 10(38), e00062. https://doi.org/10.1002/slct.202500062.
Fawwaz, M., Purwono, B., Sidiq, Y., Arwansyah, Arsul, M. I., Fitriana, ... & Baits, M. Anti‐inflammatory, Antioxidant, and Antibacterial Activities with Molecular Docking Studies of Vitex Trifolia L. Targeting Human COX‐2 and Peroxiredoxin‐5. ChemistrySelect, 2024; 9(39), e202403834.
Garbi, M., Osman, E., Dahab, M., Waleed, S., Ahmed, S., Awatif, A.E. Antigiardial , Antiamoebic and Cytotoxic Activity of the Leaves Extracts of Vitex trifolia, 2015, 1–7.
Mottaghipisheh, J., Kamali, M., Doustimotlagh, A. H., Nowroozzadeh, M. H., Rasekh, F., Hashempur, M. H., & Iraji, A. A comprehensive review of ethnomedicinal approaches, phytochemical analysis, and pharmacological potential of Vitex trifolia L. Frontiers in pharmacology, 2024, 15, 1322083.
Najib, A., Razak, R., Izzatul, M., 2023., Penambatan, Studi, Molekuler Senyawa, Tectoquinone Terhadap ‘The Creative Commons Attribution-ShareAlike 4.0 International License Enzim α-Glukosidase, Jurnal Fitofarmaka Indonesia, 2023; 10(2), 67, doi:10.33096/jffi.v10i2.964.
Najib, A., Fawwaz, M., Ismail, A., & Hamidu, L. In Silico Screening of Chemical Compound Activity as an α-Glucosidase Inhibitor from Sweet Flag Rhizome (Acorus calamus L.). Jurnal Fitofarmaka Indonesia, 2025; 12(3).
Rahmawati, R., Razak, R., & Fawwaz, M. Molecular Docking Study of Substituted Benzamide Derivatives as Analgesic Candidates. Borneo Journal of Pharmacy, 2025; 8(3), 242-251.
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