title: Insights into the binding of thiosemicarbazone derivatives with human serum albumin: spectroscopy and molecular modelling studies.
abstract: 4-[(1Z)-1-(2-carbamothioylhydrazinylidene)ethyl]phenyl acetate [Ace semi],4-[(1Z)-1-(2-carbamothioylhydrazinylidene)ethyl]phenyl propanoate [Pro semi] from the family of thiosemicarbazones derivative has been newly synthesized. It has good anticancer activity as well as antibacterial and it is also less toxic in nature, its binding characteristics are therefore of huge interest for understanding pharmacokinetic mechanism of the drug. The binding of thiosemicarbazone derivative to human serum albumin (HSA) has been investigated by studying its quenching mechanism, binding kinetics and the molecular distance (r) between donor (HSA) and acceptor (thiosemicarbazone derivative) was estimated according to Forster's theory of non-radiative energy transfer using fluorescence spectroscopy. The binding dynamics has been elaborated using synchronous fluorescence spectroscopy, and the feature of thiosemicarbazone derivative induced structural changes of HSA has been studied by circular dichorism, Fourier transform infrared spectroscopy. Molecular modelling simulations explore the hydrophobic interaction and hydrogen bonding which stabilizes the interaction.
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 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: d 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: d 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: b Centre of Advanced Study in Crystallography and Biophysics , University of Madras , Chennai 600 025 , India.|c Bioinformatics Infrastructure Facility , 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; D002942:Circular Dichroism; D031541:Fluorescence Resonance Energy Transfer; D006801:Humans; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011485:Protein Binding; D012709:Serum Albumin / Q000737:chemistry* / Q000378:metabolism; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D013882:Thiosemicarbazones / Q000737:chemistry* / Q000378:metabolism
chemical_list: D012709:Serum Albumin; D013882:Thiosemicarbazones
keywords: anticancer; drug-binding pocket; florescence resonance energy transfer; molecular modelling