Molecular Docking-Based Screening of Phytochemicals from Dimocarpus longan Lour. Peel Extract as Potential Larvicidal Agents Against Aedes aegypti
DOI:
https://doi.org/10.24036/eksakta/vol27-iss04/699Keywords:
Dimocarpus longan Lour., Epicatechin, Kaempferol, 3-Hydroxykynurenine transaminase, Larvicidal agentsAbstract
Dengue fever continues to threaten global health, especially in tropical regions where Aedes aegypti mosquitoes proliferate. Ideally, vector populations would be controlled with environmentally safe, effective larvicides. In reality, chemical insecticides like temephos raise concerns about resistance, environmental toxicity, and non-target effects. To address these issues, this study evaluated bioactive compounds from longan peel (Dimocarpus longan Lour.) as potential natural larvicides. Thirteen phytochemicals were screened for drug-likeness, toxicity, and aqueous solubility, selecting three compounds with favorable properties. These were docked against 3-HKT, a critical enzyme for larval survival, using AutoDock Vina in PyRx 0.8, with temephos as a reference. Ligand-protein interactions and complex flexibility were analyzed using BIOVIA Discovery Studio and CABS-flex 2.0. Results indicated that epicatechin, 4-O-methylgallic acid, and ethyl gallate exhibited stronger binding affinities than temephos. These findings indicate that phenolic and flavonoid compounds from longan peel can target 3-HKT and may support sustainable mosquito control. These findings highlight the urgency of eco-friendly larvicide development and provide a molecular basis for further in vitro and in vivo validation against Aedes aegypti larvae.
Downloads
References
[1] World Health Organization, “Dengue - Global situation.” Accessed: May 10, 2026. [Online]. Available: https://www.who.int/emergencies/disease-outbreak-news/item/2024-DON518
[2] Kementerian Kesehatan Republik Indonesia, “Waspada DBD di Musim Kemarau.” Accessed: May 10, 2026. [Online]. Available: https://kemkes.go.id/id/waspada-dbd-di-musim-kemarau
[3] Herath, J. M. K., De Silva, W. P. P., Weeraratne, T. C., & Karunaratne, S. P. (2024). Breeding habitat preference of the dengue vector mosquitoes Aedes aegypti and Aedes albopictus from urban, semiurban, and rural areas in Kurunegala District, Sri Lanka. Journal of tropical medicine, 2024(1), 4123543.
[4] Mushtaq, I., Sarwar, M. S., & Munzoor, I. (2024). A comprehensive review of Wolbachia-mediated mechanisms to control dengue virus transmission in Aedes aegypti through innate immune pathways. Frontiers in Immunology, 15, 1434003.
[5] Sofiana, L., Rokhmayanti, R., Martini, M., & Wulandari, D. A. (2023). Insecticide resistance of Aedes aegypti in Indonesia: a systematic review. International Journal of Public Health Science, 12(3), 950-964.
[6] Ridha, M. R., Yudhastuti, R., Notobroto, H. B., Hidajat, M. C., Diyanah, K. C., Jassey, B., & Rahmah, G. M. (2025). A systematic review of insecticide resistance in Aedes aegypti (Diptera: Culicidae) and implications for dengue control in Indonesia. Veterinary World, 18(3), 658.
[7] United Nations, “THE 17 GOALS | Sustainable Development.” Accessed: May 10, 2026. [Online]. Available: https://sdgs.un.org/goals
[8] Nawarathne, M. P., & Dharmarathne, C. (2024). Control of dengue larvae of Aedes aegypti and Aedes albopictus using the larvicidal bioactive compounds in different plant extracts and plant extract-mediated nanoparticles. Tropical Medicine and Health, 52(1), 95.
[9] Afham, M., Hendra, R., & Teruna, H. Y. (2025). Isolation and Characterization of Flavonoid from Mimosa pudica. EKSAKTA: Berkala Ilmiah Bidang MIPA, 26(03), 302-311.
[10] de Souza Wuillda, A. C. J., Campos Martins, R. C., & Costa, F. D. N. (2019). Larvicidal activity of secondary plant metabolites in Aedes aegypti control: an overview of the previous 6 years. Natural Product Communications, 14(7), 1934578X19862893.
[11] Waarsyat, F., Kurniawati, D., Etika, S. B., Sari, T. K., Husein, S., & Budiman, S. (2026). Biosorption of Indigo Carmine onto Duck Egg White-Modified Longan Peel Biosorbent: Effect of Particle Size and Contact Time. EKSAKTA: Berkala Ilmiah Bidang MIPA, 27(02), 155-166.
[12] Zhang, X., Guo, S., Ho, C. T., & Bai, N. (2020). Phytochemical constituents and biological activities of longan (Dimocarpus longan Lour.) fruit: A review. Food Science and Human Wellness, 9(2), 95-102.
[13] Priyanka, P., Biswas, P., Dey, D., Saikat, A. S. M., Islam, M. A., Sohel, M., ... & Kim, B. (2021). Exhaustive plant profile of “dimocarpus longan lour” with significant phytomedicinal properties: a literature based-review. Processes, 9(10), 1803.
[14] Anggitasari, W., Setyaningrum, L., Usman, M. R., & Wigati, D. (2023). Antioxidant Activity of Red Dragon Fruit Teabag (Hylocereus polyrhizus) Peels with the Addition of Ginger (Zingiber officinale var. amarum) and Cinnamon (Cinnamomum zeylanicum, BI). EKSAKTA: Berkala Ilmiah Bidang MIPA, 24(02), 112-121.
[15] Sylvi, D., Azima, F., & Anggini, S. (2021). The Effect of Additional Fruit Eggplant (Solanum betaceum cav.) Juice on the Characteristics of Black Tea (Camelia sinensis) Beverage. EKSAKTA: Berkala Ilmiah Bidang MIPA, 22(4), 270-283.
[16] Inaba, K., Ebihara, K., Senda, M., Yoshino, R., Sakuma, C., Koiwai, K., ... & Niwa, R. (2022). Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti. BMC biology, 20(1), 43.
[17] Rijas, L. P., Zainul, R., Rebezov, M., Jakhmola, V., & Elkhooly, T. (2026). In Silico Evaluation of Quinoline Derivatives as PfLDH Inhibitors through Molecular Docking, Lipinski’s Rule, and ADMET Profiling. EKSAKTA: Berkala Ilmiah Bidang MIPA, 27(02), 167-181.
[18] Kezia, I., Erlina, L., Mudjihartini, N., & Fadilah, F. (2023). Molecular Simulation for Screening Bioactive Compounds as Potential Candidate for Alzheimer’ s Disease. EKSAKTA: Berkala Ilmiah Bidang MIPA, 24(02), 179-192.
[19] Chen, H., Bhowmick, B., Tang, Y., Lozano-Fernandez, J., & Han, Q. (2022). Biochemical evolution of a potent target of mosquito larvicide, 3-Hydroxykynurenine Transaminase. Molecules, 27(15), 4929.
[20] Chen, H., Bhowmick, B., Tang, Y., Lozano-Fernandez, J., & Han, Q. (2022). Biochemical evolution of a potent target of mosquito larvicide, 3-Hydroxykynurenine Transaminase. Molecules, 27(15), 4929.
[21] Maciel, L. G., Ferraz, M. V., Oliveira, A. A., Lins, R. D., Dos Anjos, J. V., Guido, R. V., & Soares, T. A. (2023). Inhibition of 3-Hydroxykynurenine Transaminase from Aedes aegypti and Anopheles gambiae: A mosquito-specific target to combat the transmission of arboviruses. ACS bio & med Chem Au, 3(2), 211-222.
[22] e Sá, F. H. A., Silva, A. R. N., de Oliveira, T. J. S., Guimarães, A. L., de Azevedo, F. R., Dos Santos, M. B., ... & de Alencar Filho, E. B. (2023). A chalcone identified by in silico and in vitro assays possesses high larvicidal activity against Aedes aegypti. Acta Tropica, 238, 106791.
[23] Tan, S., Ke, Z., Zhou, C., Luo, Y., Ding, X., Luo, G., ... & Shi, S. (2023). Polyphenol profile, antioxidant activity, and hypolipidemic effect of longan byproducts. Molecules, 28(5), 2083.
[24] Chollakup, R., Kongtud, W., Sukatta, U., Premchookiat, M., Piriyasatits, K., Nimitkeatkai, H., & Jarerat, A. (2021). Eco-friendly rice straw paper coated with longan (Dimocarpus Longan) peel extract as bio-based and antibacterial packaging. Polymers, 13(18), 3096.
[25] Hu, Y., Zhang, X., Li, D., Ma, C., Dong, L., Luo, Y., ... & Chen, F. (2025). A review on the chemical composition, biological activity, and potential health benefits applications of Longan (Dimocarpus longan Lour.). Food Chemistry, 145985.
[26] Bai, X., Pan, R., Li, M., Li, X., & Zhang, H. (2019). HPLC profile of longan (cv. Shixia) pericarp-sourced phenolics and their antioxidant and cytotoxic effects. Molecules, 24(3), 619.
[27] Tang, Y. Y., He, X. M., Sun, J., Li, C. B., Li, L., Sheng, J. F., ... & Ling, D. N. (2019). Polyphenols and alkaloids in byproducts of longan fruits (Dimocarpus Longan Lour.) and their bioactivities. Molecules, 24(6), 1186.
[28] Priyanka, P., Biswas, P., Dey, D., Saikat, A. S. M., Islam, M. A., Sohel, M., ... & Kim, B. (2021). Exhaustive plant profile of “dimocarpus longan lour” with significant phytomedicinal properties: a literature based-review. Processes, 9(10), 1803.
[29] El-Sayed, N. N., Al-Otaibi, T. M., Alonazi, M., Masand, V. H., Barakat, A., Almarhoon, Z. M., & Ben Bacha, A. (2021). Synthesis and Characterization of Some New Quinoxalin-2 (1H) one and 2-Methyl-3 H-quinazolin-4-one Derivatives Targeting the Onset and Progression of CRC with SAR, Molecular Docking, and ADMET Analyses. Molecules, 26(11), 3121.
[30] Fariska, A. B., Erlina, L., Arsianti, A., & Tedjo, A. (2025). In Silico Evaluation of Natural Compounds as Dual Inhibitors of Exotoxin A and LasB (Elastase) Virulence Proteins in Pseudomonas aeruginosa. EKSAKTA: Berkala Ilmiah Bidang MIPA, 26(04), 480-499.
[31] Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced drug delivery reviews, 46(1-3), 3-26.
[32] Alberts, B., Bray, D., Wilson, J. H., Lewis, J., Raff, M., Roberts, K., & Watson, J. D. (1989). Molecular biology of the cell (Vol. 2). Courier Corporation.
[33] e Sá, F. H. A., Silva, A. R. N., de Oliveira, T. J. S., Guimarães, A. L., de Azevedo, F. R., Dos Santos, M. B., ... & de Alencar Filho, E. B. (2023). A chalcone identified by in silico and in vitro assays possesses high larvicidal activity against Aedes aegypti. Acta Tropica, 238, 106791.
[34] Han, Q., Fang, J., & Li, J. (2002). 3-Hydroxykynurenine transaminase identity with alanine glyoxylate transaminase: a probable detoxification protein in Aedes aegypti. Journal of Biological Chemistry, 277(18), 15781-15787.
[35] A. J. Cozzone. (2010). Proteins: Fundamental Chemical Properties,in Encyclopedia of Life Sciences, Wiley.
[36] Pace, C. N., Fu, H., Lee Fryar, K., Landua, J., Trevino, S. R., Schell, D., ... & Grimsley, G. R. (2014). Contribution of hydrogen bonds to protein stability. Protein Science, 23(5), 652-661.
[37] Faqih, K., Yahmin, Y., & Suharti, S. (2019). Skrining Turunan Flavonoid Sebagai Kandidat Inhibitor Protease nsP2 dari Virus Chikungunya Menggunakan Molecular Docking. JC-T (Journal Cis-Trans): Jurnal Kimia Dan Terapannya, 3(1), 34-44.
[38] Vitasari, R., Isrul, M., & Ramadhan, D. S. F. (2022). Kajian aktivitas metabolit andrographolide dan turunannya dalam herba sambiloto (Andrographis paniculata) terhadap mutasi D614G SARS-CoV-2 protein spike secara In Silico. Jurnal Pharmacia Mandala Waluya, 1(6), 290-304.
[39] Arwansyah, A. (2015). Simulasi Molecular Docking Senyawa Kurkumin dan Analognya Sebagai Selective Androgen Receptor Modulators (SARMs) pada Kanker Prostat¬¬¬. Journal of Mathematics and Natural Sciences, 5(2).
[40] Safithri, M., Miantika, S., & Ambarsari, L. (2022). In Silico Analysis of Red Betel (Piper crocatum) Active Compounds as Xanthine Oxidase Inhibitors. Current Biochemistry, 9(2).
[41] Dany, F., Arsianti, A., Erlina, L., & Rinendyaputri, R. (2025). Flavonoid Role as Autophagy Modulators in Breast Cancer Treatment Strategy. EKSAKTA: Berkala Ilmiah Bidang MIPA, 26(04), 440-455.
[42] Sari, D. N., Goenarjo, R. A., & Sianipar, I. R. (2025). Molecular Pathway of Phytochemicals in Preventing Sarcopenia. EKSAKTA: Berkala Ilmiah Bidang MIPA, 26(03), 384-395.
[43] Nor, I., Wirasutisna, K. R., Hartati, R., & Insanu, M. (2023). The α-glucosidase inhibitory activity of avicularin and 4-O-methyl gallic acid isolated from Syzygium myrtifolium leaves. Saudi pharmaceutical journal, 31(8), 101677.
[44] Lee, Y. J., Kang, N., Heo, J. H., Kim, E. A., & Heo, S. J. (2025). Antiviral Activity of Ethyl Gallate Against Zika Virus: In Vitro and In Silico Studies. International Journal of Molecular Sciences, 26(24), 12062.
[45] Akash, S., Bayıl, I., Rahman, M. A., Mukerjee, N., Maitra, S., Islam, M. R., ... & Sah, R. (2023). Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: an in silico strategy leveraging molecular docking and dynamics simulation. Frontiers in Microbiology, 14, 1189786.
Downloads
Published
Issue
Section
License
Copyright (c) 2026 Mardhah Sasri Utami, Ivone Lutfiyah, Amalia Shari
This work is licensed under a Creative Commons Attribution 4.0 International License.
This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted non-commercial use, distribution and reproduction in any medium
