Spectroscopic and molecular docking studies on binding interactions of camptothecin drugs with bovine serum albumin

被引:0
|
作者
Yuhe Wang [1 ]
Junfeng Li [1 ]
Xuanda Li [1 ]
Bingmiao Gao [1 ]
Jiao Chen [1 ]
Yun Song [1 ]
机构
[1] Hainan Medical University,Engineering Research Center of Tropical Medicine Innovation and Transformation of Ministry of Education & International Joint Research Center of Human
关键词
Bovine serum albumin; Camptothecin drugs; Binding interactions; Fluorescence Titration; Molecular Docking;
D O I
10.1038/s41598-025-92607-3
中图分类号
学科分类号
摘要
This study investigates the binding interactions between bovine serum albumin (BSA) and camptothecin (CPT) drugs (camptothecin, 10-hydroxycamptothecin, topotecan, and irinotecan) using UV–Vis spectroscopy, fluorescence spectroscopy, three-dimensional fluorescence spectroscopy, and molecular docking techniques. The fluorescence quenching of BSA by CPT drugs follows a static mechanism, with binding constants (Kb) ranging from 4.23 × 103 M− 1 (CPT) to 101.30 × 103 M− 1 (irinotecan), demonstrating significant drug binding selectivity. Thermodynamic analysis reveals distinct interaction mechanisms: topotecan binding is driven by hydrogen bonding (ΔH = − 10.96 kJ·mol− 1) and hydrophobic interactions (ΔS = 0.066 kJ·mol− 1·K− 1), while irinotecan exhibits stronger binding dominated by electrostatic forces (ΔH = − 86.77 kJ·mol− 1) with significant entropy loss (ΔS = − 0.161 kJ·mol− 1·K− 1). Molecular docking confirms preferential binding at Sudlow site I of BSA, with hydrophobic interactions and hydrogen bonding as the primary driving forces. These findings provide a comprehensive understanding of CPT-BSA interactions, offering valuable insights for the design of albumin-based drug delivery systems with optimized pharmacokinetic profiles.
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