Unravelling the thermodynamics and binding interactions of bovine serum albumin (BSA) with thiazole based carbohydrazide: Multi-spectroscopic, DFT and molecular dynamics approach
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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Department of Chemistry, DBNP Arts, SSGG Commerce, and SSAM Science College, Maharashtra, Lonavala,410403, IndiaDepartment of Chemistry, DBNP Arts, SSGG Commerce, and SSAM Science College, Maharashtra, Lonavala,410403, India
Nagtilak, Malhari
Pawar, Satish
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Department of Chemistry, D. M. K. G. V Mahavidyalaya, Maharashtra, Mangalwedha,413305, IndiaDepartment of Chemistry, DBNP Arts, SSGG Commerce, and SSAM Science College, Maharashtra, Lonavala,410403, India
Pawar, Satish
Labade, Sandip
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Department of Chemistry, DBNP Arts, SSGG Commerce, and SSAM Science College, Maharashtra, Lonavala,410403, India
Department of Chemistry and Research Centre, S. M. Joshi College, Maharashtra, Pune,411028, IndiaDepartment of Chemistry, DBNP Arts, SSGG Commerce, and SSAM Science College, Maharashtra, Lonavala,410403, India
Labade, Sandip
Cherian, Tom
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Department of Chemistry, Christ (Autonomous) College, Irinjalakuda, Kerala, Thrissur,680125, IndiaDepartment of Chemistry, DBNP Arts, SSGG Commerce, and SSAM Science College, Maharashtra, Lonavala,410403, India
Cherian, Tom
Sawant, Shakuntala
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Department of Chemistry, R. S. B. Mahavidyalaya, Maharashtra, Aundh-Khatav,415510, IndiaDepartment of Chemistry, DBNP Arts, SSGG Commerce, and SSAM Science College, Maharashtra, Lonavala,410403, India
Sawant, Shakuntala
Jadhav, Ranjana
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Department of Chemistry and Research Centre, S. M. Joshi College, Maharashtra, Pune,411028, IndiaDepartment of Chemistry, DBNP Arts, SSGG Commerce, and SSAM Science College, Maharashtra, Lonavala,410403, India
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Chinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R China
Hou, J.
Liang, Q.
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Chinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R ChinaChinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R China
Liang, Q.
Shao, S.
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Chinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R ChinaChinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R China