Insights into the binding of thiosemicarbazone derivatives with human serum albumin: spectroscopy and molecular modelling studies |
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| Authors: | Subramani Karthikeyan Manish Kesherwani Karthik Ananth Mani Narasimhan Srinivasan Devadasan Velmurugan |
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| Affiliation: | 1. Department of Medical Physics, Anna University, Chennai 600 025, India;2. Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Chennai 600 025, India;3. Department of Chemistry, Asthagiri Herbal Research Foundation, Perungudi Industrial Estate, Perungudi, Chennai 600 096, India;4. Bioinformatics Infrastructure Facility, University of Madras, Chennai 600 025, India |
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| 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. |
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| Keywords: | anticancer drug-binding pocket florescence resonance energy transfer molecular modelling |
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