Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives

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Güney E., SAYIN K.

Turkish Computational and Theoretical Chemistry, cilt.7, sa.3, ss.30-41, 2023 (Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 7 Sayı: 3
  • Basım Tarihi: 2023
  • Doi Numarası: 10.33435/tcandtc.1270359
  • Dergi Adı: Turkish Computational and Theoretical Chemistry
  • Derginin Tarandığı İndeksler: Scopus
  • Sayfa Sayıları: ss.30-41
  • Anahtar Kelimeler: ADME, Gastric Cancer, H. Pylori, Isoxazole, VEGFR2
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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.