Nanik Siti Aminah, Muhammad Ikhlas Abdjan, Abdullahi Musa, Muggundha Raoov Ramachandran, Faizah Binti Mohammad Yunus, Nozlena Abdul Samad, Alfinda Novi Kristanti, Tin Myo Thant, Imam Siswanto, Rico Ramadhan
Catechin, a bioactive flavonoid derived from Uncaria gambir, exhibits significant anticancer potential but is limited by its poor aqueous solubility and low bioavailability. To overcome these challenges, this study investigates the molecular encapsulation of catechin with β-cyclodextrin (βCD) and hydroxypropyl-β-cyclodextrin (HPβCD) through experimental and computational approaches. Structural characterisation using field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) spectroscopy confirmed the successful formation of inclusion complexes, with HPβCD exhibiting superior amorphisation and molecular dispersion, suggesting enhanced solubility. Additionally, in silico molecular studies through molecular docking and molecular dynamics simulations of the inclusion complexes were conducted. The results demonstrate no significant change in the coordinates of catechin inside the cavities of both materials. In particular, the Cat-HPβCD complex exhibited stronger binding free energy (∆Gbind) through several end-point free energy approaches estimated in this research. Furthermore, Cat-HPβCD complex shows a significant cytotoxic effect against MCF-7 breast cancer cells time-dependent, achieving IC50 values of 14 μg/mL and 10 μg/mL at 48 and 72 hours, respectively. These findings highlight HPβCD as an optimal carrier for catechin, enhancing its solubility, stability, and anticancer efficacy, paving the way for its potential pharmaceutical applications. ©The Author(s) 2025 This article is licensed under a Creative Commons Attribution 4.0 International License, which permits the use, sharing, adaptation, distribution and reproduction in any medium or format, as long as appropriate credit to the original author(s) and the source is given by providing a link to the Creative Commons license and changes need to be indicated if there are any. The images or other third-party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
Department of Chemistry, Faculty of Science and Technology, Universitas Airlangga, Komplek Kampus C UNAIR, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Biotechnology of Tropical Medicinal Plants Research Group, Universitas Airlangga, Komplek Kampus C UNAIR, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Surabaya, Surabaya, 60213, Indonesia; Departmen of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur, 505603, Malaysia; Department of Toxicology, Advanced Medical and Dental Institute, Universiti Sains Malaysia, Kepala Batas, Penang, 13200, Malaysia; Department of Chemistry, Mandalay University, Mandalay, 05032, Myanmar
