In silico study of secondary metabolites of Borneo endemic plant Shorea brunnescens as an anti-cancer drug candidate

  • Andifa Anugerah Putra Universitas Lambung Mangkurat
  • Nisriana Najla Huwaida Universitas Lambung Mangkurat
  • Rinta Dwi Takarini Univesitas Lambung Mangkurat
  • Rizka Nur’ain Universitas Lambung Mangkurat
Keywords: Breast Cancer, CYP450, e-viniferin, Molecular Docking, Shorea brunnescens

Abstract

Borneo Island is one of the greenest islands in the world has thousands of endemic plants. Unfortunately, many of these plants are in endangered status. One of the endemic endangered plants from Borneo is Shorea brunnescens or locally named Selangan Batu Tinteng. Based on research, the bark of Shorea brunnescens contains the compound e-viniferin, which is recorded in the literature as an anti-cancer compound, especially breast cancer. The anti-cancer potential of Shorea brunnescens could be a driving force for conservation and protection of the plant, which has never been done before. Therefore, further research is needed regarding the effectiveness and capacity of Shorea brunnescens as an anti-cancer medicinal material. This study aims to examine the potential success rate of the anti-cancer properties of Shorea brunnescens through molecular docking of the compound e-viniferin against the proteotype of the main enzyme of breast cancer cells, Cytochrome P450. The method used was in silico modeling using PyRx and Discovery Studio software. First, screening of analog compounds through PubChem database (http://pubchem.ncbi.nlm.nih.gov/) based on Lipinski's rule, and obtained the three best analogs which will then be used as comparison ligands for docking simulation with Cytochrome P450 (CYP) receptors. The results obtained were that e-viniferin in Shorea brunnescens as the test ligand had the smallest affinity compared to the comparison ligand, which was -9.2 kcal/mol. It was concluded that Shorea brunnescens is able to inhibit cancer cells very well, so it has the potential to be developed as an anti-cancer drug candidate.

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References

Fadholly A, Arif NM, Ansori, Budi U. Anticancer Effect of Naringin on Human Colon Cancer (WiDr Cells): In Vitro Study. Research Journal of Pharmacy and Technology. 2022;15(2):885-8

What Is Cancer? Understanding Cancer. National Cancer Institute. https://www.cancer.gov/about-cancer/understanding/what-is-cancer. Published 2021

Geldenhuys WJ, Gaasch KE, Watson, M, Allen DD, Van der Schyf CJ. Optimizing the Use of Open-Source Software Applications in Drug Discovery. Drug discovery today.2006;11(3-4):127-132.

Schirrmacher V. From chemotherapy to biological therapy: A review of novel concepts to reduce the side effects of systemic cancer treatment. International Journal of Oncology.2019;54(2):407-419

Lu Y, Arthur IC. CYP2E1 and Oxidative Liver Injury by Alcohol. Free Radic Biol Med. 2009;44(5):723-738

Anggorowati L. Faktor Risiko Kanker Payudara Wanita. Jurnal Kesehatan Masyarakat. 2013;8(2):122-126.

Chen SL, Yu H, Luo HM, Wu Q, Li CF, Steinmetz A. Conservation and sustainable use of medicinal plants: Problems, progress, and prospects. Chinese Medicine (United Kingdom). 2016;11(1):1–10

Lins L, Robert B. The Hydrophobic Effect in Protein Folding. The FASEB Journal. 1995;9(7):535-540

Sidiyasa K. Jenis-Jenis Pohon Endemik Borneo. Samboja: Balai Penelitian Teknologi Konservasi Sumber Daya Alam; 2015.

Haryoto H, Syah YM, Juliawaty LD, Achmad SA, Latip J, Hakim EH. Senyawa-Senyawa Oligomer Resveratrol Dari Kulit Batang Shorea brunnescens (Dipterocarpaceae). Jurnal Matematika dan Sains, 2009;11(3):89-94.

Jakhmola V, Parashar T, Ghildiyal P, Ansori AN, Sharma RK, Rao N., et al. An In Silico Study to Explore the Role of EGFR in Ovarian Cancer. Pharmacognosy Journal. 2022;14(6):817-821.

Dibha AF, Wahyuningsih S, Ansori AN, Kharisma VD, Widyananda MH, Parikesit AA, et al. Utilization of Secondary Metabolites in Algae Kappaphycus alvarezii as a Breast Cancer Drug with a Computational Method. Pharmacognosy Journal. 2022;14(3):536-543.

Hamami SM, Fai M, Aththar AF, M Zakaria NZ, Kharisma VD, Murtadlo AA, et al. Nano Transdermal Delivery Potential of Fucoidan from Sargassum sp. (Brown Algae) as Chemoprevention Agent for Breast Cancer Treatment. Pharmacognosy Journal. 2022;14(6):789-795.

Rahman AT, Jethro A, Santoso P, Kharisma VD, Murtadlo AA, et al. In Silico Study of the Potential of Endemic Sumatra Wild Turmeric Rhizomes (Curcuma sumatrana: Zingiberaceae) As Anti-Cancer. Pharmacognosy Journal. 2022;14(6): 806-812

Lipinski CA, Lombardo F, Segawa T, Ko D. Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovey and Development Setting. Advance Drug Delivery Reviews. 2001;46(3)-26.

Lewis DF, Lake BG, Ito Y, Dickins M. Lipophilicity Relationships in Inhibitors of CYP2C9 and CYP2C19 Enzymes. Journal of Enzyme Inhibition and Medicinal Chemistry, 2006:21(4), 385-389.

Lai Y, Xiaoyan C, Li D, Wei G, Yingying G, Xingrong L, Chuang L, Jialin M, Hong S, Huaping T, Cindy QX, Lei Z, Xinxin D. Recent advances in the translation of drug metabolism and pharmacokinetics science for drug discovery and development. Acta Pharmaceutica Sinica B. 2022;12(6):2751-2777

Xue YQ, Di JM, Luo Y, Cheng KJ, Wei X, Shi Z. Resveratrol Oligomers for the Prevention and Treatment of Cancers. Oxidative Medicine and Cellular Longevity. 2014;765832.

Talaj JA, Zielinski K, Bujacz A. Structural Investigation of Diclofenac Binding to Ovine, Caprine, and Leporine Serum Albumins. International Journal of Molecular Sciences. 2023; 24(2):1534

Kusumadewi Y, Robiansyah I, Hoo PK, Julia S, Khoo E, Maycock CR. Shorea brunnescens. The IUCN Red List of Threatened Species. 2019: e.T31914A68072499.

Pratama FE, & Nuwarda RF. Senyawa Aktif Antikanker Dari Bahan Alam dan Aktivitasnya. Farmaka. 2018;16(1), 149-158.

Published
2023-03-31
How to Cite
Andifa Anugerah Putra, Huwaida, N. N., Takarini, R. D., & Nur’ain, R. (2023). In silico study of secondary metabolites of Borneo endemic plant Shorea brunnescens as an anti-cancer drug candidate. Genbinesia Journal of Biology, 2(2), 48-59. https://doi.org/10.55655/genbinesia.v2i2.31
Section
Articles