Abubakar, Mujaheed and Mohamed, Saharuddin and Halim, Adyani Azizah Abd and Tayyab, Saad (2023) Use of computational and wet lab techniques to examine the molecular association between a potent hepatitis C virus inhibitor, PSI-6206 and human serum albumin. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 294. ISSN 1386-1425, DOI https://doi.org/10.1016/j.saa.2023.122543.
Full text not available from this repository.Abstract
This study explores the plausible molecular interaction between a potent hepatitis C virus inhibitor, PSI-6206 (PSI), and human serum albumin (HSA), a primary transporter in blood plasma. Results obtained from both computational viz. molecular docking and molecular dynamics (MD) simulation and wet lab techniques such as UV absorption, fluorescence, circular dichroism (CD), and atomic force microscopy (AFM) complemented each other. While docking results identified PSI binding to subdomain IIA (Site I) of HSA by forming six hydrogen bonds, MD simulations signified the complex stability throughout the 50,000 ps. A consistent cutback in the Stern-Volmer quenching constant (Ksv) along with rising temperatures supported the static mode of fluorescence quenching in response to PSI addition and implied the development of the PSI-HSA complex. This discovery was backed by the alteration of the HSA UV absorption spectrum, a larger value (>1010 M - 1.s- 1)of the bimolecular quenching rate constant (kq) and the AFM-guided swelling of the HSA molecule, in the presence of PSI. More-over, the fluorescence titration results revealed a modest binding affinity (4.27 -6.25 x 103 M-1) in the PSI-HSA
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Molecular docking; Molecular dynamics simulation; PSI-6206; Hepatitis C virus inhibitor; Atomic force microscopy |
| Subjects: | Q Science > QD Chemistry Q Science > QH Natural history > QH301 Biology |
| Divisions: | Faculty of Dentistry > Department of Oral & Craniofacial Sciences Faculty of Science > Institute of Biological Sciences |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 21 Jul 2025 08:00 |
| Last Modified: | 21 Jul 2025 08:00 |
| URI: | http://eprints.um.edu.my/id/eprint/50862 |
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