Abubakar, Mujaheed and Hidayat, Ahmad Fadhlurrahman Ahmad and Mohamad, Saharuddin and Halim, Adyani Azizah Abd and Khanna, Kushagra and Rajagopal, Mogana S. and Tayyab, Saad (2025) Multifaceted analysis of bempedoic acid binding to subdomain IIA of human serum albumin. Journal of Molecular Structure, 1322 (2). p. 140435. ISSN 0022-2860, DOI https://doi.org/10.1016/j.molstruc.2024.140435.
Full text not available from this repository.Abstract
The molecular association between bempedoic acid (BAC) and the major blood plasma transporter, human serum albumin (HSA), was investigated using molecular docking, molecular dynamics (MD) simulation, isothermal titration calorimetry (ITC), atomic force microscopy (AFM), and spectroscopic techniques. During the docking and MD simulation investigations, it was observed that BAC interacted with subdomain IIA (Site I) of HSA through hydrogen bonds and hydrophobic interactions. This interaction ensured the stability of the complex throughout the duration of 100 ns. The observed enhancement in the fluorescence intensity of HSA after BAC inclusion and the swelling of HSA generated by BAC in the AFM data also suggested the formation of a complex between BAC and HSA. The BAC demonstrated a moderate affinity towards HSA, with a binding constant (K-a) of 1.21 +/- 0.05 x 10(5) M-1 at 300 K. Notable modifications in the secondary and tertiary structures of the protein, as well as changes in the protein's Tyr/Trp surroundings, were observed using circular dichroism and threedimensional fluorescence spectra when the protein was attached to BAC. Insightful information regarding molecular interactions that regulate the stability of the BAC-HSA complex is provided by these investigations.
| Item Type: | Article |
|---|---|
| Funders: | UCSI University REIG (REIG-FPS-2023/039) |
| Uncontrolled Keywords: | Bempedoic acid; Human serum albumin; Molecular docking; MD simulation; Calorimetry; Microscopy; Human health |
| Subjects: | Q Science > QD Chemistry R Medicine > RS Pharmacy and materia medica |
| Divisions: | Faculty of Dentistry > Department of Oral & Craniofacial Sciences Faculty of Science > Institute of Biological Sciences |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 18 Feb 2025 02:02 |
| Last Modified: | 18 Feb 2025 02:02 |
| URI: | http://eprints.um.edu.my/id/eprint/47388 |
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