In this work, quantum chemical properties of 1-naphthalen-2-yl-ethanone-O-propyl-oxime (NEOPO) molecule which may be biologically active have been presented as a structural, spectroscopic, electronic and molecular docking. All quantum chemical studies were performed by density functional theory (DFT) with the B3LYP / 6-311++G(d,p) method and basis set. The spectroscopic properties, atomic charges, HOMO-LUMO molecular orbitals, chemical reactivity and molecular electrostatic potential (MEP) were investigated as theoretically. The spectroscopic properties have been supported as experimentally. In addition, the Autodock/Vina program was used for molecular docking studies and the binding free energies were calculated as -27.20 and -34.73 kJ/mol for DNA-molecule and protein-molecule interactions, respectively.
|Destekleyen Kurum||Bursa Teknik Üniversitesi|
: 12 Ekim 2019
|APA||KAYA, Y , KÜÇÜK, İ . (2020). Quantum Chemical Studies of 1-Naphthalen-2-yl-ethanone-o-propyl-oxime. Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi , 7 (100. Yıl Özel Sayı) , 175-185 . DOI: 10.35193/bseufbd.632396|