Molecular Docking and Pharmacokinetic Evaluation of Terpenoid Compounds from Ramie (Boehmeria nivea (L.) Gaudich.) Leaves as Potential Natural Agents for Inflammatory Bowel Disease
نویسندگان
1 Center for Study of Natural Fibers and Biological Resources, Faculty of Mathematics and Natural Science, Universitas Padjadjaran, Bandung 40132, Indonesia
2 Department of Biology, Faculty of Mathematics and Natural Science, Universitas Padjadjaran, Sumedang 45363, Indonesia
3 Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Padang State University, Padang, Indonesia
4 Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Air Tawar Barat 25132, Padang, Indonesia
5 Department of Biology, Faculty of Mathematics and Natural Science, Universitas Padjadjaran, Sumedang 45363, Indonesia
6 Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Air Tawar Barat 25132, Padang, Indonesia
7 Research Fellow, INTI International University, 71800, Nilai, Negeri Sembilan, Malaysia
8 Centre of Data Science and Sustainability Technology, Faculty Data Science and Information Technology, INTI International University, Nilai, Malaysia
doi
10.48309/chemm.2026.559345.2042چکیده
Boehmeria nivea (L.) Gaudich (Ramie) is traditionally used in Indonesia as an anti-inflammatory agent, yet the molecular basis of its terpenoid activity against inflammatory bowel disease (IBD) remains poorly understood. This study aimed to characterize the pharmacokinetic properties and molecular interactions of five terpenoid compounds—Muscone, Navenone A, Jasmone, Sedanolide, and Curcumene—identified from Ramie leaves, against the IBD-related target protein CEACAM6 (PDB ID: 4Y8A) using an integrated in silico approach combining drug-likeness screening, ADMET prediction, and molecular docking. Tofacitinib, a clinically approved JAK inhibitor for IBD, was used separately as a reference (positive control) for comparison, but not classified as a terpenoid compound. All five terpenoids satisfied Lipinski’s and Veber’s criteria, showing favorable oral bioavailability, high gastrointestinal absorption, and low predicted toxicity. Docking simulations demonstrated that Muscone (-6.03 kcal/mol), Sedanolide (-5.64 kcal/mol), and Jasmone (-5.55 kcal/mol) exhibited comparable or slightly stronger binding affinities than Tofacitinib (-6.44 kcal/mol), stabilized by Zn²⁺ coordination and hydrogen bonding with catalytic residues Thr102, Glu100, and Arg39. These findings indicate that terpenoid constituents of Ramie may act as potential natural modulators of CEACAM6-mediated interactions, contributing to host-based anti-inflammatory mechanisms rather than direct enzymatic inhibition. Collectively, the results indicate that terpenoid constituents of Ramie possess multitarget anti-inflammatory potential and could serve as natural leads for IBD therapy. This research supports SDG 3 (Good Health and Well-Being) through the discovery of safer, plant-based therapeutics and SDG 12 (Responsible Consumption and Production) by promoting the sustainable utilization of local Indonesian biodiversity for biomedical innovation.
