- Turkish Computational and Theoretical Chemistry
- Vol: 7 Issue: 3
- Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivativ...
Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives
Authors : Elif GÜNEY, Koray SAYİN
Pages : 30-41
Doi:10.33435/tcandtc.1270359
View : 37 | Download : 45
Publication Date : 2023-09-03
Article Type : Research Article
Abstract :Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate.Keywords : Isoxazole, Gastric Cancer, H. Pylori, VEGFR2, ADME