title: Determination on the binding of thiadiazole derivative to human serum albumin: a spectroscopy and computational approach.
abstract: 4-[3-acetyl-5-(acetylamino)-2,3-dihydro-1,3,4-thiadiazole-2-yl]phenyl benzoate from the family of thiadiazole derivative has been newly synthesized. It has good anticancer activity as well as antibacterial and less toxic in nature, its binding characteristics are therefore of huge interest for understanding pharmacokinetic mechanism of the drug. The binding of thiadiazole derivative to human serum albumin (HSA) has been investigated by studying its quenching mechanism, binding kinetics and the molecular distance, r between the donor (HSA) and acceptor (thiadiazole derivative) was estimated according to Forster's theory of non-radiative energy transfer. The Gibbs free energy (ΔG), enthalpy (ΔH) and entropy (ΔS) changes of temperature-dependent Kbwas calculated, which explains that the reaction is spontaneous and exothermic. The microenvironment of HSA have also been studied using synchronous fluorescence spectroscopy, and the feature of thiadiazole derivative-induced structural changes of HSA have been carried using Fourier transform infrared spectroscopy and the Molecular modelling simulations explore the hydrophobic and hydrogen bonding interactions.
authors.affiliation: a Department of Medical Physics , Anna University , Chennai 600 025 , India.
authors.forename: Subramani
authors.initials: S
authors.lastname: Karthikeyan
authors.affiliation: a Department of Medical Physics , Anna University , Chennai 600 025 , India.
authors.forename: Ganesan
authors.initials: G
authors.lastname: Bharanidharan
authors.affiliation: b Department of Chemistry , Asthagiri Herbal Research Foundation , Perungudi Industrial Estate, Perungudi, Chennai 600 096 , India.
authors.forename: Karthik Ananth
authors.initials: KA
authors.lastname: Mani
authors.affiliation: b Department of Chemistry , Asthagiri Herbal Research Foundation , Perungudi Industrial Estate, Perungudi, Chennai 600 096 , India.
authors.forename: Narasimhan
authors.initials: N
authors.lastname: Srinivasan
authors.affiliation: c Centre of Advanced Study in Crystallography and Biophysics , University of Madras , Chennai 600 025 , India.
authors.forename: Manish
authors.initials: M
authors.lastname: Kesherwani
authors.affiliation: c Centre of Advanced Study in Crystallography and Biophysics , University of Madras , Chennai 600 025 , India.
authors.forename: Devadasan
authors.initials: D
authors.lastname: Velmurugan
authors.affiliation: a Department of Medical Physics , Anna University , Chennai 600 025 , India.
authors.forename: Prakasarao
authors.initials: P
authors.lastname: Aruna
authors.affiliation: a Department of Medical Physics , Anna University , Chennai 600 025 , India.
authors.forename: Singaravelu
authors.initials: S
authors.lastname: Ganesan
mesh_terms: D001665:Binding Sites; D019295:Computational Biology; D006801:Humans; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D011485:Protein Binding; D011487:Protein Conformation; D012709:Serum Albumin / Q000737:chemistry* / Q000378:metabolism*; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D013830:Thiadiazoles / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D012709:Serum Albumin; D013830:Thiadiazoles; C058949:1,3,4-thiadiazole
keywords: drug binding pocket; fluorescence spectroscopy; human serum albumin; molecular modelling; thiadiazole derivative