title: Hydrogen bonding-assisted interaction between amitriptyline hydrochloride and hemoglobin: spectroscopic and molecular dynamics studies.
abstract: Herein, we have explored the interaction between amitriptyline hydrochloride (AMT) and hemoglobin (Hb), using steady-state and time-resolved fluorescence spectroscopy, UV-visible spectroscopy, and circular dichroism spectroscopy, in combination with molecular docking and molecular dynamic (MD) simulation methods. The steady-state fluorescence reveals the static quenching mechanism in the interaction system, which was further confirmed by UV-visible and time-resolved fluorescence spectroscopy. The binding constant, number of binding sites, and thermodynamic parameters viz. ΔG, ΔH, ΔS are also considered; result confirms that the binding of the AMT with Hb is a spontaneous process, involving hydrogen bonding and van der Waals interactions with a single binding site, as also confirmed by molecular docking study. Synchronous fluorescence, CD data, and MD simulation results contribute toward understanding the effect of AMT on Hb to interpret the conformational change in Hb upon binding in aqueous solution.
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Neha
authors.initials: N
authors.lastname: Maurya
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Jitendra Kumar
authors.initials: JK
authors.lastname: Maurya
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Meena
authors.initials: M
authors.lastname: Kumari
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Abbul Bashar
authors.initials: AB
authors.lastname: Khan
authors.affiliation: b Nonlinear Dynamic Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Ravins
authors.initials: R
authors.lastname: Dohare
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Rajan
authors.initials: R
authors.lastname: Patel
mesh_terms: D000639:Amitriptyline / Q000737:chemistry* / Q000378:metabolism; D001665:Binding Sites; D006454:Hemoglobins / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: D006454:Hemoglobins; D000639:Amitriptyline
keywords: amitriptyline hydrochloride; hemoglobin; molecular dynamic simulation