Abstract：
:The present study focuses on the determination of the biologically significant N-acetylneuraminic acid (NANA) drug binding interaction mechanism between bovine serum albumin (BSA) and human α-1 acid glycoprotein (HAG) using various optical spectroscopy and computational methods. The steady state fluorescence spectroscopy result suggests that the fluorescence intensity of BSA and HAG was quenched by NANA in a static mode of quenching. Further time-resolved emission spectroscopy measurements confirm that mode of quenching mechanism of NANA in the BSA and HAG system. The FT-IR, excitation-emission matrix and circular dichroism (CD) analysis confirms the presence of NANA in the HAG, BSA system, and fluorescence resonance energy transfer analysis shows that NANA transfers energy between the HAG and BSA system. The molecular docking result shows good binding affinity in both protein complexes, and further molecular dynamics simulations and charge distribution analysis were performed to gain more insight into the binding interaction mechanism of NANA in the HAG and BSA complex.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Karthikeyan S,Bharanidharan G,Ragavan S,Kandasamy S,Chinnathambi S,Udayakumar K,Mangaiyarkarasi R,Sundaramoorthy A,Aruna P,Ganesan Sdoi
10.1021/acs.jcim.8b00558subject
Has Abstractpub_date
2019-01-28 00:00:00pages
326-338issue
1eissn
1549-9596issn
1549-960Xjournal_volume
59pub_type
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