@Article{biocell.2020.08835,
AUTHOR = {MINGHAO LI, YOULI QIU, WENHUI ZHANG, RUIHAO SUN, MEIJIN DU, LUZE YANG, YU LI},
TITLE = {Combined molecular docking, homology modeling and DFT method for the modification of bovine serum albumin (BSA) to improve fluorescence spectroscopy for phthalate acid esters chelated with BSA},
JOURNAL = {BIOCELL},
VOLUME = {44},
YEAR = {2020},
NUMBER = {2},
PAGES = {247--255},
URL = {http://www.techscience.com/biocell/v44n2/39276},
ISSN = {1667-5746},
ABSTRACT = {While phthalate acid esters (PAEs) cannot fluoresce alone, they can be detected by fluorescence spectroscopy
after chelation with bovine serum albumin (BSA). In this study, the types of amino acid residues at the active site of PAEs
chelated with BSA were determined using molecular docking technology. A modification scheme of BSA with higher
detection sensitivity fluorescence spectroscopy for PAEs was proposed based on the docking results and constructed
for a novel BSA structure with a higher detection sensitivity of fluorescence spectroscopy using a homologous
modeling method. Density functional theory (DFT) was employed to explore the influence before and after BSA
modification on PAEs’ detection through fluorescence spectroscopy. The results showed that the docking scores
between BSAs and dimethyl phthalate (DMP), dibutyl phthalate (DBP) and di-n-octyl phthalate (DNOP) were
increased up to 26.45%, 16.82% and 16.30%, respectively, indicating that the active site modification of BSA could
enhance the binding affinity between BSA and PAEs. The fluorescence intensity of PAEs chelated with modified BSAs
were calculated. The fluorescence intensity of fluorescence spectroscopy for DMP, DBP and DNOP chelated with
BSAs after modification was increased up to 2.8-, 104.51- and 62.43-fold, respectively, which achieved the purpose of
theoretically modifying BSA to improve the detection sensitivity of fluorescence spectroscopy for PAEs.},
DOI = {10.32604/biocell.2020.08835}
}