Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi, cilt.24, sa.1, ss.100-110, 2022 (Hakemli Dergi)
Due to the wide range of biological activity, 4,5-dihydroisoxazole compounds form an
important family of five-membered heterocycles containing an oxygen atom and a
nitrogen atom in the adjacent position. Therefore, [3- (3-bromophenyl) -cis-4,5-
dihydroisoxazol-4,5-yl] bis (methylene) diacetate [BDBD] compound, which is a
derivative of 4,5-dihydroisoxazole, was investigated in this study. The partial density of
state (PDOS), the overlap population density of state (OPDOS) and total density of
state (TDOS) of functional groups of the [BDBD] compound were theoretically
evaluated using the DFT / B3LYP / 6-311G (d, p) method. Reduced density gradient
(RDG) was also given to study the weak interaction, strong attraction, and strong
repulsion interactions of the studied molecule. The PASS (Prediction of Activity
Spectra) analysis predicts the carcinogenic activities with probability to be active value
of 0.273 for the studied molecule. The antibacterial and anti-inflammatory activities of
the [BDBD] compound against various the HIV-1 protease (1HSG), GyrB ATPase
(3U2D), and VEGFR-2 kinase enzyme (4AG8) proteins were studied using molecular
docking. The binding energies of 1HSG, 3U2D, and 4AG8 target proteins with
[BDBD] ligand were calculated to be -6.11, -4.54, and -4.80 kcal/mol, respectively.
Results were interpreted by comparing with the literature.