Studi In Silico Senyawa Bioaktif Buah Merah Papua (Pandanus conoideus Lam.) sebagai Kandidat Antioksidan dan Anti-Photoaging untuk Pengembangan Skincare

In Silico Study of Bioactive Compounds from Papuan Red Fruit (Pandanus conoideus Lam.) as Antioxidant and Anti-Photoaging Candidates for Skincare Development

Authors

  • Dalifa Ramadhani Program Studi Farmasi, Fakultas Farmasi, Universitas Mulawarman, Samarinda, Indonesia Author
  • Harra Ismi Farah Program Studi Farmasi, Fakultas Farmasi, Universitas Mulawarman, Samarinda, Indonesia Author
  • Hanggara Arifian Ramadhani Program Studi Farmasi, Fakultas Farmasi, Universitas Mulawarman, Samarinda, Indonesia Author

DOI:

https://doi.org/10.30872/

Keywords:

Pandanus conoideus, Buah merah, molecular docking, ADMET, Skincare

Abstract

Buah merah Papua (Pandanus conoideus Lam.) merupakan tanaman lokal Papua yang mengandung senyawa bioaktif lipofilik, seperti karotenoid, tokoferol, dan asam lemak tak jenuh, yang berpotensi sebagai antioksidan alami. Penelitian ini bertujuan mengevaluasi potensi senyawa bioaktif buah merah sebagai kandidat antioksidan dan anti-photoaging melalui molecular docking terhadap Keap1 dan MMP-1, serta prediksi drug-likeness dan ADMET. Simulasi docking dilakukan menggunakan AutoDock4, visualisasi interaksi menggunakan BIOVIA Discovery Studio Visualizer, dan prediksi ADMET menggunakan ADMETlab, pkCSM, serta ProTox-II. Senyawa uji meliputi β-carotene, α-carotene, β-cryptoxanthin, α-cryptoxanthin, α-tocopherol, γ-tocopherol, oleic acid, linoleic acid, dan α-linolenic acid. Hasil validasi menunjukkan bahwa protokol docking terhadap Keap1 dan MMP-1 memenuhi kriteria RMSD ≤2 Å. α-Tocopherol menunjukkan afinitas terbaik terhadap Keap1 dengan binding affinity -7,94 kcal/mol, mendekati Trolox sebagai pembanding (-8,12 kcal/mol). γ-Tocopherol menunjukkan afinitas terbaik terhadap MMP-1 dengan binding affinity -10,95 kcal/mol. Integrasi hasil docking dan ADMET menunjukkan bahwa α-tocopherol memiliki profil paling prospektif sebagai kandidat utama. Studi ini mendukung potensi tokoferol buah merah sebagai kandidat bahan aktif skincare berbasis antioksidan dan anti-photoaging.

 

References

[1.] M. Rinnerthaler, J. Bischof, M. K. Streubel, A. Trost, and K. Richter, “Oxidative stress in aging human skin,” Biomolecules, vol. 5, no. 2, pp. 545–589, 2015.

[2.] F. Papaccio, F. D’Arino, M. Caputo, and G. Bellei, “Focus on the contribution of oxidative stress in skin aging,” Antioxidants, vol. 11, no. 6, p. 1121, 2022.

[3.] N. H. A. Hussen, S. K. Abdulla, N. M. Ali, V. A. Ahmed, A. H. Hasan, and E. E. Qadir, “Role of antioxidants in skin aging and the molecular mechanism of ROS: A comprehensive review,” Aging and Health Research, vol. 5, no. 1, Art. no. 100063, 2025, doi: 10.1016/j.ahr.2025.100063.

[4.] K. Scharffetter-Kochanek, P. Brenneisen, J. Wenk, G. Herrmann, W. Ma, L. Kuhr, C. Meewes, and M. Wlaschek, “Photoaging of the skin from phenotype to mechanisms,” Experimental Gerontology, vol. 35, no. 3, pp. 307–316, 2000.

[5.] G. J. Fisher, S. Kang, J. Varani, Z. Bata-Csorgo, Y. Wan, S. Datta, and J. J. Voorhees, “Mechanisms of photoaging and chronological skin aging,” Archives of Dermatology, vol. 138, no. 11, pp. 1462–1470, 2002.

[6.] M. A. Farage, K. W. Miller, P. Elsner, and H. I. Maibach, “Intrinsic and extrinsic factors in skin ageing: A review,” International Journal of Cosmetic Science, vol. 30, no. 2, pp. 87–95, 2008.

[7.] S. Yaar and B. A. Gilchrest, “Photoageing: Mechanism, prevention and therapy,” British Journal of Dermatology, vol. 157, no. 5, pp. 874–887, 2007.

[8.] G. J. Fisher, H. S. Talwar, J. Lin, and J. J. Voorhees, “Molecular mechanisms of photoaging in human skin in vivo and their prevention by all-trans retinoic acid,” Photochemistry and Photobiology, vol. 69, no. 2, pp. 154–157, 1999.

[9.] C. Pittayapruek, J. Meephansan, O. Prapapan, M. Komine, and M. Ohtsuki, “Role of matrix metalloproteinases in photoaging and photocarcinogenesis,” International Journal of Molecular Sciences, vol. 17, no. 6, p. 868, 2016.

[10.] C. Feng, Y. Zhang, and X. Wang, “Matrix metalloproteinases on skin photoaging,” Journal of Cosmetic Dermatology, vol. 23, no. 12, pp. 3847–3862, 2024, doi: 10.1111/jocd.16558.

[11.] F. Li, X. Wang, and Y. Zhang, “Discovery of matrix metalloproteinase inhibitors as anti-photoaging agents,” European Journal of Medicinal Chemistry, vol. 267, Art. no. 116152, 2024, doi: 10.1016/j.ejmech.2024.116152.

[12.] S. D’Mello, G. Finlay, B. C. Baguley, and M. E. Askarian-Amiri, “Signaling pathways in melanogenesis,” International Journal of Molecular Sciences, vol. 17, no. 7, p. 1144, 2016.

[13.] S. Zolghadri, S. Bahrami, M. T. H. Khan, J. Munoz-Munoz, F. Garcia-Molina, F. Garcia-Canovas, and A. A. Saboury, “A comprehensive review on tyrosinase inhibitors,” Journal of Enzyme Inhibition and Medicinal Chemistry, vol. 34, no. 1, pp. 279–309, 2019.

[14.] S. Zolghadri, M. T. H. Khan, J. Muñoz-Muñoz, F. García-Molina, and A. A. Saboury, “Targeting tyrosinase in hyperpigmentation: Current status, limitations and future promises,” Biochemical Pharmacology, vol. 212, p. 115574, 2023.

[15.] X. Ni, Y. Chen, and L. Zhang, “Small-molecule tyrosinase inhibitors for treatment of hyperpigmentation,” International Journal of Molecular Sciences, vol. 26, no. 3, pp. xx–xx, 2025.

[16.] M. Kobayashi and M. Yamamoto, “Nrf2–Keap1 regulation of cellular defense mechanisms against electrophiles and reactive oxygen species,” Advances in Enzyme Regulation, vol. 46, no. 1, pp. 113–140, 2006.

[17.] A. T. Dinkova-Kostova, R. V. Kostov, and P. Canning, “Keap1, the cysteine-based mammalian intracellular sensor for electrophiles and oxidants,” Archives of Biochemistry and Biophysics, vol. 617, pp. 84–93, 2017.

[18.] V. Ngo and M. L. Duennwald, “Nrf2 and oxidative stress: A general overview of mechanisms and implications in human disease,” Antioxidants, vol. 11, no. 12, Art. no. 2345, 2022, doi: 10.3390/antiox11122345.

[19.] Q. Ma, “Role of Nrf2 in oxidative stress and toxicity,” Annual Review of Pharmacology and Toxicology, vol. 53, pp. 401–426, 2013.

[20.] M. Michalak, “Plant-derived antioxidants: Significance in skin health and the ageing process,” International Journal of Molecular Sciences, vol. 23, no. 2, p. 585, 2022.

[21.] Z. D. Draelos, “Cosmeceuticals: What’s real, what’s not,” Dermatologic Clinics, vol. 37, no. 1, pp. 107–115, 2019.

[22.] P. Korać and K. M. Khambholja, “Potential of herbs in skin protection from ultraviolet radiation,” Pharmacognosy Reviews, vol. 5, no. 10, pp. 164–173, 2011.

[23.] W. Stahl and H. Sies, “β-Carotene and other carotenoids in protection from sunlight,” American Journal of Clinical Nutrition, vol. 96, no. 5, pp. 1179S–1184S, 2012.

[24.] J. J. Thiele, M. G. Traber, and L. Packer, “Depletion of human stratum corneum vitamin E: An early and sensitive in vivo marker of UV induced photo-oxidation,” Journal of Investigative Dermatology, vol. 110, no. 5, pp. 756–761, 1998.

[25.] D. F. Horrobin, “Essential fatty acids in the management of impaired skin barrier function,” American Journal of Clinical Nutrition, vol. 71, no. 1, pp. 367S–372S, 2000.

[26.] A. R. Vaughn, A. K. Clark, R. K. Sivamani, and J. Y. Shi, “Natural oils for skin-barrier repair: Ancient compounds now backed by modern science,” American Journal of Clinical Dermatology, vol. 19, no. 1, pp. 103–117, 2018.

[27.] A. Rohman, S. Riyanto, and N. Yuniarti, “Antioxidant activity, total phenolic, and total flavonoid of extracts and fractions of red fruit (Pandanus conoideus Lam),” International Food Research Journal, vol. 17, no. 1, pp. 97–106, 2010.

[28.] A. Rohman, S. Riyanto, and A. S. Windarsih, “Characterization, biological activities, and authentication of red fruit (Pandanus conoideus Lam.) oil,” Food Research, vol. 2, no. 2, pp. 134–138, 2018.

[29.] Murtiningrum, B. Santoso, Z. L. Sarungallo, M. Roreng, and A. Karim, “Chemical properties, carotenoid, tocopherol and fatty acid composition of three clones of red fruit (Pandanus conoideus Lam.) oil of different ripening stages,” International Food Research Journal, vol. 26, no. 2, pp. 649–655, 2019.

[30.] M. Jufri, A. N. Putri, and A. Rahmawati, “Formulation of red fruit oil nanoemulsion using sucrose palmitate as surfactant for topical application,” International Journal of Applied Pharmaceutics, vol. 14, no. 5, pp. 175–180, 2022, doi: 10.22159/ijap.2022v14i5.44314.

[31.] M. S. Sirait, E. Julianti, and R. H. Sinaga, “Potential of red fruit oil (Pandanus conoideus Lam.) as an antioxidant active food packaging,” Food Research, vol. 749, no. 1, Art. no. 012008, 2021, doi: 10.1088/1755-1315/749/1/012008.

[32.] D. Tan, S. Wijaya, and A. Kurniawan, “Comprehensive utilization of red fruit (Pandanus conoideus Lam.) as a functional food and antioxidant source,” Journal of Functional Food and Nutraceutical, vol. 4, no. 1, pp. 11–14, 2025, doi: 10.33096/pharmrep.v4i1.356.

[33.] W. P. Aman, Z. L. Sarungallo, B. Santoso, Murtiningrum

[34.] M. Arifin, R. Rahmawati, and N. Sari, “Antioxidant activity of red fruit juice (Pandanus conoideus Lam.) using CUPRAC method,” Pharmaceutical Reports, vol. 4, no. 1, pp. 11–14, 2025, doi: 10.33096/pharmrep.v4i1.356.

[35.] W. P. Aman, Z. L. Sarungallo, and B. Santoso, “Effect of temperature and heating time on the yield and quality of red fruit oil (Pandanus conoideus Lam.),” Salaga Journal, vol. 3, no. 1, pp. 37–43, 2025, doi: 10.70124/salaga.v3i1.1828.

[36.] D. Elim, M. Jufri, and R. R. Sari, “Formulation and evaluation of red fruit (Pandanus conoideus) oil-based nanoemulsion loaded thermosensitive gel combined with solid microneedle for topical delivery,” Journal of Drug Delivery Science and Technology, vol. 96, Art. no. 105707, 2024, doi: 10.1016/j.jddst.2024.105707.

[37.] G. M. Morris, R. Huey, W. Lindstrom, M. F. Sanner, R. K. Belew, D. S. Goodsell, and A. J. Olson, “AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility,” Journal of Computational Chemistry, vol. 30, no. 16, pp. 2785–2791, 2009.

[38.] S. Kim, J. Chen, T. Cheng, A. Gindulyte, J. He, S. He, Q. Li, B. A. Shoemaker, P. A. Thiessen, B. Yu, L. Zaslavsky, J. Zhang, and E. E. Bolton, “PubChem 2023 update,” Nucleic Acids Research, vol. 51, no. D1, pp. D1373–D1380, 2023.

[39.] L. Fu, S. Shi, J. Yi, N. Wang, Y. He, Z. Wu, J. Peng, Y. Deng, W. Wang, C. Wu, A. Lyu, X. Zeng, W. Zhao, T. Hou, and D. Cao, “ADMETlab 3.0: An updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support,” Nucleic Acids Research, vol. 52, no. W1, pp. W422–W431, 2024.

[40.] D. E. V. Pires, T. L. Blundell, and D. B. Ascher, “pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures,” Journal of Medicinal Chemistry, vol. 58, no. 9, pp. 4066–4072, 2015.

[41.] P. Banerjee, E. Kemmler, M. Dunkel, and R. Preissner, “ProTox 3.0: A webserver for the prediction of toxicity of chemicals,” Nucleic Acids Research, vol. 52, no. W1, pp. W513–W520, 2024.

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2026-05-28

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Vol. 7 No. 2 (2026): J. Sains Kes.

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How to Cite

[1]
D. Ramadhani, Harra Ismi Farah, and H. A. . Ramadhani, “Studi In Silico Senyawa Bioaktif Buah Merah Papua (Pandanus conoideus Lam.) sebagai Kandidat Antioksidan dan Anti-Photoaging untuk Pengembangan Skincare: In Silico Study of Bioactive Compounds from Papuan Red Fruit (Pandanus conoideus Lam.) as Antioxidant and Anti-Photoaging Candidates for Skincare Development”, J. Sains. Kes, vol. 7, no. 2, pp. 286–308, May 2026, doi: 10.30872/.

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