Unravelling the thermodynamics and binding interactions of bovine serum albumin (BSA) with thiazole based carbohydrazide: Multi-spectroscopic, DFT and molecular dynamics approach

被引:21
|
作者
Rani, Payal [1 ]
Kiran [1 ]
Chahal, Sandhya [1 ]
Priyanka [1 ]
Kataria, Ramesh [2 ,3 ]
Kumar, Parvin [4 ]
Kumar, Sudhir [1 ,5 ]
Sindhu, Jayant [1 ]
机构
[1] CCS Haryana Agr Univ, COBS&H, Dept Chem, Hisar 125004, India
[2] Panjab Univ, Dept Chem, Chandigarh 160014, India
[3] Panjab Univ, Ctr Adv Studies Chem, Chandigarh 160014, India
[4] Kurukshetra Univ, Dept Chem, Kurukshetra 136119, India
[5] CCS Haryana Agr Univ, Coll Biotechnol, Dept Bioinformat & Computat Biol, Hisar 125004, India
关键词
Thiazole; Schiff bases; Crystal studies; DFT; BSA; Photophysical studies; Molecular docking Molecular dynamics; AGGREGATION-INDUCED EMISSION; HIRSHFELD SURFACE; FLUORESCENT-PROBE; CRYSTAL-STRUCTURE; DOCKING; VISCOSITY; VISUALIZATION; DESIGN; SYSTEM;
D O I
10.1016/j.molstruc.2022.133939
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In the present manuscript, a novel 2-((4-chlorophenyl)amino)-N'-(4-(diethylamino)-2-hydroxybenzylid ene)thiazole-4-carbohydrazide (H1) has been synthesized and characterized using various spectroscopic techniques including 1D, 2D NMR, FT-IR and single-crystal XRD. Various electrostatic parameters such as frontier molecular orbital (FMO), natural bond orbital (NBO), Fukui functions and nonlinear opti-cal (NLO) properties were explored by Density Functional Theory (DFT) using B3LYP/6-311 + G(d,p) level of theory. The effect of solvent polarity on electronic absorption spectra was investigated using Time dependent-DFT. The thermodynamic parameters such as heat capacity, entropy and enthalpy were also investigated at different temperatures. Moreover, photophysical studies were performed to examine the effect of solvent polarity and viscosity. A positive solvatochromism and a 7 fold fluorescence enhance-ment were observed with the increase of solvent polarity and viscosity, respectively. The compound ex-hibit aggregation-induced emission in THF:H2O system. The binding interaction of H1 with BSA and its mechanism has been investigated using UV-visible absorption and fluorescence quenching techniques. The thermodynamics of binding suggest the presence of spontaneous hydrogen bonding interactions, as -ve values of AG, AS and AH were observed. The experimental results obtained from BSA binding stud-ies were validated through in silico molecular docking and dynamics techniques. Molecular modelling studies perfectly corroborate the experimentally obtained results.(c) 2022 Elsevier B.V. All rights reserved.
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页数:21
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