Computational Investigation of 5.5'',7''-trihydroxy-3,7-dimethoxy-4'-4''-O-biflavone from Flavonoids Using DFT Calculations and Molecular Docking

The structural characterization of the 5.5",7"-trihydroxy-3,7-dimethoxy-4'-4"-O-biflavone (TDOB) molecule was done in this study. Based on the molecule's stable phase geometry, entire calculations were done by use of the detailed CAM-B3LYP and PBEPBE approach with SDD and LanL2DZ. In addition, a variety of HOMO-LUMO energy ranges, natural bond inter-orbital and inter-orbital interactions, and electro-static surface mapping operations were as well carried out. The specific binding location and mechanism of the ligand on the protein were studied using molecular docking. In the study, affinity scores for TDOB-AKR1B1 (Aldose Reductase) (PDB: 4ICC) and (PDB: 4IGS) were found to be -8.559 cal/mol and -5.461 cal/mol, respectively. 4ICC receptor binding score was found to be greater. The inhibitory properties of TDOB were investigated against the enzymes 4ICC and 4IGS, both of which showed effective inhibition.