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 Manouchehria ; Yahya Izadmanesha ; Elham Aghaeea ; Jahan B. Ghasemib ; 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
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Florescence quenching and FRET of BSA was studied in presence of vitamin B6.
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Drug: receptor binding constants were calculated by combined hard-soft modeling.
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FTIR spectra were used to study changes in the secondary structure of BSA.
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Binding constant of VB6 to BSA was obtained by hard modeling and Hill equation.
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Molecular modeling helped to study drug-receptor interactions in molecular level.