Exploration Ketapang (Terminalia catappa L.) Leaf Compounds Using SwissADME and Toxtree

Abstract

Background: The ketapang plant (Terminalia catappa L.) has been used traditionally across generations as a medicinal remedy, particularly its leaves. Ketapang leaves contain active compounds that have the potential to treat gastrointestinal disorders, reduce high blood pressure, and act as antidiabetic and anticancer agents. The exploration phase of natural compounds requires adequate assessment of absorption, distribution, metabolism, excretion, and toxicity (ADMET) according to standard parameters. Objective: This study aims to explore the ADMET profiles of 70 active compounds from ketapang leaves using SwissADME and Toxtree. Methods: This research was conducted in silico, utilizing SwissADME for ADME screening, Toxtree for toxicity evaluation, VegaZZ for compound structure optimization, and ChemDraw for 2D and 3D structural preparation. Results: A total of 52 compounds complied with Lipinski’s Rule of Five and pharmacokinetic parameters, while 18 compounds failed to meet Lipinski's criteria. 17 compounds were classified the Low Toxicity category (Class I).

41 compounds were found to be non-carcinogenic and non-mutagenic, whereas 29 compounds exhibited carcinogenic and mutagenic properties. Additionally, 44 compounds showed no mutagenicity alerts against Salmonella typhimurium. Conclusion: Methyl Gallate and Hemipic acid were identified as compounds that satisfy Lipinski’s Rule of Five, Low Toxicity category (Class I), and exhibit neither carcinogenic nor mutagenic properties.