Determination on the binding of thiadiazole derivative to human serum albumin: a spectroscopy and computational approach. Issue 4 (12th March 2017)

• Record Type: Journal Article
• Authors: Karthikeyan, Subramani; Bharanidharan, Ganesan; Mani, Karthik Ananth; Srinivasan, Narasimhan; Kesherwani, Manish; Velmurugan, Devadasan; Aruna, Prakasarao; Ganesan, Singaravelu
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 35:Issue 4(2017)
• Page Start: 817
• Page End: 828
• Publication Date: 2017-03-12
• Subjects: thiadiazole derivative -- human serum albumin -- drug binding pocket -- fluorescence spectroscopy -- molecular modelling; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2016.1162751
• Languages: English
• ISSNs: 0739-1102

Abstract

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 K b was 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.