Li, Congwei published the artcileSpectroscopic methodology and molecular docking studies on changes in binding interaction of felodipine with bovine serum albumin induced by cocrystallization with β-resorcylic acid, Safety of 3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, the main research area is felodipine bovine serum albumin beta resorcylic acid mol docking; binding interaction; bovine serum albumin; cocrystal; felodipine; molecular docking; β-resorcylic acid.
In the present study, a novel cocrystal of felodipine (FEL) and β-resorcylic acid (βRA) was developed. We specially focused on the change of binding pattern with bovine serum albumin (BSA) induced by cocrystn. of FEL with βRA. The solid characterizations and d. functional theory (DFT) simulation verified that FEL-βRA cocrystal formed in equimolar ratio (1 : 1 M ratio) through C=O···H-O hydrogen bond between C=O group in FEL and O-H group in βRA. The binding interactions between FEL-βRA system and BSA were studied using fluorescence spectral and mol. docking methods. Two guest mol. systems, including a phys. mixture of FEL and βRA and FEL-βRA cocrystal were performed binding to BSA in mol. docking. Mol. docking simulation suggested that FEL and its cocrystal inserted into the subdomain IIIA (site II’) of BSA. The interactions between FEL and BSA including hydrogen bonding with ASN390 residue and intermol. hydrophobic interactions with LEU429 and LEU452 residues. However, the size of supramol. FEL-βRA better matched that of active cavity of BSA; the cocrystal is closely bound to BSA through hydrogen bonding with ASN390 residue and intermol. hydrophobic interactions with LEU429, VAL432, LEU452 and ILE387 residues. This change on binding affinity of FEL to BSA induced by cocrystn. with βRA provided theor. basis to evaluate the transportation, distribution and metabolism of cocrystal drug.
Chemical & Pharmaceutical Bulletin published new progress about Density functional theory. 72509-76-3 belongs to class pyridine-derivatives, name is 3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, and the molecular formula is C18H19Cl2NO4, Safety of 3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.