Experimental, computational and chemometrics studies of BSA-vitamin B6 interaction by UV-Vis, FT-IR, fluorescence spectroscopy, molecular dynamics simulation and hard-soft modeling methods

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Experimental, computational and chemometrics studies of BSA-vitamin B6 interaction by UV-Vis, FT-IR, fluorescence spectroscopy, molecular dynamics simulation and hard-soft modeling methods

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作者：Firouzeh Manouchehri^a ; Yahya Izadmanesh^a ; Elham Aghaee^a ; Jahan B. Ghasemi^b ; ^{jahan.ghasemi@ut.ac.ir" class="auth_mail" title="E-mail the corresponding author}
关键词：Bovine serum albumin (BSA) ; Vitamin B6 ; Hard-soft modeling ; Binding constant ; Molecular docking ; Molecular dynamics
刊名：Bioorganic Chemistry
出版年：2016
出版时间：October 2016
年：2016
卷：68
期：Complete
页码：124-136
全文大小：2779 K

文摘

bel">•: Florescence quenching and FRET of BSA was studied in presence of vitamin B6.
bel">•: Drug: receptor binding constants were calculated by combined hard-soft modeling.
bel">•: FTIR spectra were used to study changes in the secondary structure of BSA.
bel">•: Binding constant of VB6 to BSA was obtained by hard modeling and Hill equation.
bel">•: Molecular modeling helped to study drug-receptor interactions in molecular level.