title: Synthesis, characterization and interaction studies of 1,3,4-oxadiazole derivatives of fatty acid with human serum albumin (HSA): A combined multi-spectroscopic and molecular docking study.
abstract: An efficient synthesis of fatty acid derivatives of 1,3,4-oxadiazole has been reported and comparative study between conventional heating to that of microwave irradiation also described. The newly synthesized compounds (2A-F) were characterized by FT-IR, (1)H NMR, (13)C NMR and mass spectral analysis. The binding interaction of (Z)-2-(heptadec-8'-enyl)-5-methyl-1,3,4-oxadiazole (2C) with human serum albumin (HSA) has been evaluated by UV, fluorescence, circular dichroism (CD) and molecular docking studies. Fluorescence results showed that compound 2C interacts with HSA through static quenching mechanism with binding affinity of 2 × 10(3) M(-1) and Gibbs free energy change (ΔG) was found to be -16.83 kJ mol(-1). Molecular docking studies have been performed to evaluate possible mode of interaction of compound 2C with HSA.
authors.affiliation: Department of Chemistry, Aligarh Muslim University, Aligarh 202002, India.
authors.forename: Khairujjaman
authors.initials: K
authors.lastname: Laskar
authors.affiliation: Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002, India.
authors.forename: Parvez
authors.initials: P
authors.lastname: Alam
authors.affiliation: Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002, India.
authors.forename: Rizwan Hasan
authors.initials: RH
authors.lastname: Khan
authors.affiliation: Department of Chemistry, Aligarh Muslim University, Aligarh 202002, India. Electronic address: abduloafchem@gmail.com.
authors.forename: Abdul
authors.initials: A
authors.lastname: Rauf
mesh_terms: D060326:Chemistry Techniques, Synthetic; D006801:Humans; D062105:Molecular Docking Simulation; D010069:Oxadiazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D011487:Protein Conformation; D012709:Serum Albumin / Q000737:chemistry / Q000378:metabolism*; D013057:Spectrum Analysis
chemical_list: D010069:Oxadiazoles; D012709:Serum Albumin; C583463:1,3,4-oxadiazole
keywords: 1,3,4-Oxadiazole; Fatty acid; Microwave irradiation; Molecular docking; Serum albumin; Spectral studies