Molecular docking studies and structural&electronic analysis of gefarnate

ÇAĞLAR YAVUZ S.

Journal of the Indian Chemical Society, cilt.100, sa.4, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 100 Sayı: 4
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.jics.2023.100971
  • Dergi Adı: Journal of the Indian Chemical Society
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Analytical Abstracts, Chemical Abstracts Core, EMBASE
  • Anahtar Kelimeler: DFT, Gefarnate, Molecular docking, ADMET
  • Erzincan Binali Yıldırım Üniversitesi Adresli: Evet

Özet

This study focused on the structural/electronic features of an anti-ulcer agent, gefarnate. The molecular geometry of the compound was calculated using Gaussian 09 W software and the structure was optimized using the DFT/B3LYP method with the 6–31++G(d,p) basis set ground state. Also, in silico studies like molecular docking studies and ADME/T estimation were carried out using web-based tools and software. The protein used in these calculations is the crystal structure of the 3U6J, VEGFR2 kinase domain in complex with a pyrazolone inhibitor. The binding energy for the gefarnate molecule-VEGFR2 kinase complex has been computed as −8.6 kcal/mol. The compound showed no toxicity properties including cytotoxic, mutagenic, carcinogenic, or immunogenic.