Dewi, Firli Rahmah Primula and Tambunan, Ulie Vianissa Dwiutami and Bari, Putri Amatul and Farid, Muhammad Ardiansyah and Anjani, Nadira Aisha and Wahyuningsih, Sri Puji Astuti and Saik, Amy Yi Hsan and Keong, Yong Yoke and Lim, Vuanghao and Tan, Wen Nee and Alshawsh, Mohammed Abdullah Mahdi (2024) Formation of Inclusion Complex of Curcumin and Tetrahydrocurcumin Prevents Angiogenesis by Inhibiting VEGF Activity: An in-silico Study. Sains Malaysiana, 53 (3). pp. 653-665. ISSN 0126-6039, DOI https://doi.org/10.17576/jsm-2024-5303-13.
Full text not available from this repository.Abstract
Curcumin and tetrahydrocurcumin (THC) are known for their anticancer properties, but limited solubility in water hinders their effectiveness against cancer. In this study, we conducted an in silico exploration of 0-cyclodextrin's potential to form inclusion complexes with curcumin or THC. The aim of this study was to assess the potential of curcumin and THC inclusion complexes to inhibit vascular endothelial growth factor (VEGF) signaling pathway, a key element in carcinogenesis. The in silico analysis involved multiple stages, such as bioactive compound preparation, biological activity prediction, 3D structure retrieval of VEGF and VEGFR, protein-ligand docking, and visualization. The results of the study demonstrated that both the curcumin- and THC-inclusion complexes exhibit a lower requirement for binding free energy to interact with VEGFR compared to curcumin or THC molecules alone. When VEGFR binds with curcumin, the curcumin-inclusion complex, or the THC-inclusion complex before interacting with VEGF, there is a notable increase in the binding free energy for the VEGF-VEGFR interaction. Specifically, the presence of THC-inclusion complex demonstrates the highest binding free energy for the VEGF-VEGFR interaction. The molecular dynamic simulation study shows that when VEGFR binds with curcumin, curcumin-inclusion complex, or THC-inclusion complex, the fluctuation of amino acid residues in VEGFR decreases compared to the VEGFR protein structure before binding with these molecules. In conclusion, this study suggests that the formation of inclusion complexes holds considerable promise for enhancing the anticancer potential of curcumin and THC by augmenting their
| Item Type: | Article |
|---|---|
| Funders: | SATU-JRS Research Funding (1602/UN 3. LPPM/PT) |
| Uncontrolled Keywords: | Angiogenesis; cancer; curcumin; inclusion complex; tetrahydrocurcumin |
| Subjects: | R Medicine |
| Divisions: | Faculty of Medicine |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 25 Oct 2024 02:41 |
| Last Modified: | 25 Oct 2024 02:41 |
| URI: | http://eprints.um.edu.my/id/eprint/45499 |
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