title: Spectroscopic and molecular modelling analysis of the interaction between ethane-1,2-diyl bis(N,N-dimethyl-N-hexadecylammoniumacetoxy)dichloride and bovine serum albumin.
abstract: Several spectroscopic approaches namely fluorescence, time-resolved fluorescence, UV-visible, and Fourier transform infra-red (FT-IR) spectroscopy were employed to examine the interaction between ethane-1,2-diyl bis(N,N-dimethyl-N-hexadecylammoniumacetoxy)dichloride (16-E2-16) and bovine serum albumin (BSA). Fluorescence studies revealed that 16-E2-16 quenched the BSA fluorescence through a static quenching mechanism, which was further confirmed by UV-visible and time-resolved fluorescence spectroscopy. In addition, the binding constant and the number of binding sites were also calculated. The thermodynamic parameters at different temperatures (298 K, 303 K, 308 K and 313 K) indicated that 16-E2-16 binding to BSA is entropy driven and that the major driving forces are electrostatic interactions. Decrease of the α-helix from 53.90 to 46.20% with an increase in random structure from 22.56 to 30.61% were also observed by FT-IR. Furthermore, the molecular docking results revealed that 16-E2-16 binds predominantly by electrostatic and hydrophobic forces to some residues in the BSA sub-domains IIA and IIIA.
authors.affiliation: Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia (A Central University), New Delhi.
authors.forename: Rajan
authors.initials: R
authors.lastname: Patel
authors.affiliation: Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia (A Central University), New Delhi.
authors.forename: Muzaffar Ul Hassan
authors.initials: MU
authors.lastname: Mir
authors.affiliation: Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia (A Central University), New Delhi.
authors.forename: Jitendra Kumar
authors.initials: JK
authors.lastname: Maurya
authors.affiliation: Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia (A Central University), New Delhi.
authors.forename: Upendra Kumar
authors.initials: UK
authors.lastname: Singh
authors.affiliation: Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia (A Central University), New Delhi.
authors.forename: Neha
authors.initials: N
authors.lastname: Maurya
authors.affiliation: Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia (A Central University), New Delhi.
authors.forename: Mehraj
authors.initials: M
authors.lastname: ud din Parray
authors.affiliation: Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia (A Central University), New Delhi.
authors.forename: Abbul Bashar
authors.initials: AB
authors.lastname: Khan
authors.affiliation: Department of Chemistry, Jamia Millia Islamia (A Central University), New Delhi, India.
authors.forename: Anwar
authors.initials: A
authors.lastname: Ali
mesh_terms: D000818:Animals; D002417:Cattle; D005453:Fluorescence; D005998:Glycine / Q000031:analogs & derivatives* / Q000737:chemistry; D007700:Kinetics; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D011485:Protein Binding; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D012710:Serum Albumin, Bovine / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: C000610348:16-E2-16 gemini surfactant; D000644:Quaternary Ammonium Compounds; D012710:Serum Albumin, Bovine; D005998:Glycine
keywords: 16-E2-16; docking; fluorescence; hypsochromic shift; quenching