Publication: Binding interaction of quinoline derivatives to serum albumin using multispectroscopy, molecular docking and molecular dynamics simulations
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Issued Date
2024-07-19
Resource Type
Language
eng
File Type
application/pdf
Access Rights
Open Access
Rights
ผลงานนี้เผยแพร่ภายใต้ สัญญาอนุญาตครีเอทีฟคอมมอนส์แบบ แสดงที่มา-ไม่ใช้เพื่อการค้า-ไม่ดัดแปลง 4.0 (CC BY-NC-ND 4.0)
Rights Holder(s)
Srinakharinwirot University
Suggested Citation
Natchaphon Ngueanngam, ณัชพล เงื่อนงาม (2024). Binding interaction of quinoline derivatives to serum albumin using multispectroscopy, molecular docking and molecular dynamics simulations. Retrieved from: https://hdl.handle.net/20.500.14740/54112
Alternative Title(s)
การศึกษาอันตรกิริยาระหว่างอนุพันธ์ควิโนลีนกับซีรั่มอัลบูมีนโดยใช้มัลติสเปกโตรสโกปี โมเลกุลลาร์ด็อกกิ้ง และการจำลองพลวัตเชิงโมเลกุล
Author(s)
Advisor(s)
Organization
Abstract
The interaction between plasma proteins and drugs is crucial for understanding the pharmacodynamics and pharmacokinetics of therapeutic agents. This study examined the intermolecular interactions of both bovine serum albumin (BSA) and human serum albumin (HSA) with two newly synthesized 2,4-disubstituted quinoline derivatives under physiological conditions. Multiple spectroscopic and computational methods were employed to evaluate the binding interaction. The study found that both the quinoline derivatives bound with both BSA and HSA at site III (sub-domain IB) and quenched the fluorescence of the protein through a static quenching mechanism. The binding constant (Kb) at the level of 104 L mol-1 and the number of binding site was determined to be approximately: (1) the binding mode based on thermodynamic parameters (298,308, and 318 K) suggested a spontaneous process, indicating that the interaction could be hydrogen bonding and van der Waals force. Additionally, the molecular docking and molecular dynamics (MD) simulations corresponded with the spectroscopic results, confirming the binding interactions between the quinoline derivatives and both BSA and HSA. This research provides valuable insights for designing and developing quinoline derivatives to enhance their potency against HIV-1 RT inhibitors.
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Degree Name
MASTER OF SCIENCE (M.Sc.)
Degree Discipline
Department of Chemistry
Degree Grantor(s)
Srinakharinwirot University