Author(s):
Regina Andayani, Ajuanda Puteri, Aiyi Asnawi, Purnawan Pontana Putra
Email(s):
purnawanpp@phar.unand.ac.id
DOI:
10.52711/0974-360X.2025.00462 
Address:
Regina Andayani1, Ajuanda Puteri1, Aiyi Asnawi2, Purnawan Pontana Putra1*
1Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Andalas, Padang, 25163, Indonesia.
2Faculty of Pharmacy, Bhakti Kencana University, Bandung, 40614, Indonesia.
*Corresponding Author
Published In:
Volume - 18,
Issue - 7,
Year - 2025
ABSTRACT:
a-Mangostin emerges as a highly potent chemopreventive and chemotherapeutic agent, demonstrating significant efficacy in suppressing carcinogenesis at various stages, including cell division, proliferation, apoptosis, inflammation, and metastasis. Furthermore, derivatives of a-Mangostin exhibit potential in addressing cancer-related ailments. This study aimed to investigate the binding interactions and dynamic behavior of a-Mangostin derivatives with the B-cell lymphoma 2 receptor (Bcl-2) through a comprehensive computational approach that combined molecular docking, molecular dynamics simulation, and ADMET prediction. The physicochemical and pharmacokinetic properties of a-Mangostin and its derivatives were predicted using the SWISS-ADME tool and the pkCSM web service, employing SMILES data as input. For molecular docking, the three-dimensional structure of Bcl-2 was utilized, and docking simulations were conducted using the Gnina software to explore the affinity and interaction of the derivatives with Bcl-2. Among the derivatives, derivative 6 displayed the most promising docking results, with a binding energy of -7.95 kcal/mol and significant p-Sigma interaction at the active site on the Tyr161 amino acid residue. Additionally, interactions such as conventional hydrogen bonds, carbon hydrogen bonds, p-cation, and alkyl were observed. To assess the stability and dynamic behavior of derivative 6 in the Bcl-2 complex, a 100-nanosecond molecular dynamics (MD) simulation was performed using GROMACS software. The results suggest that derivative 6 derived from a-Mangostin holds potential for oral drug development, highlighting its promise for future therapeutic applications based free energy calculation using molecular mechanics generalized born surface area (MM-GBSA).
Cite this article:
Regina Andayani, Ajuanda Puteri, Aiyi Asnawi, Purnawan Pontana Putra. In Silico Analysis of α-Mangostin Derivatives: Investigating Their Interaction with B-cell Lymphoma 2 (Bcl-2) Receptor. Research Journal of Pharmacy and Technology. 2025;18(7):3212-0. doi: 10.52711/0974-360X.2025.00462
Cite(Electronic):
Regina Andayani, Ajuanda Puteri, Aiyi Asnawi, Purnawan Pontana Putra. In Silico Analysis of α-Mangostin Derivatives: Investigating Their Interaction with B-cell Lymphoma 2 (Bcl-2) Receptor. Research Journal of Pharmacy and Technology. 2025;18(7):3212-0. doi: 10.52711/0974-360X.2025.00462 Available on: https://rjptonline.org/AbstractView.aspx?PID=2025-18-7-42
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