Molecular modeling, DFT quantum chemical analysis, and molecular docking on edotecarin, an indolocarbazole anticancer agent

ÇELİK S., AKYÜZ S., ÖZEL A.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, cilt.753, sa.1, ss.27-49, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 753 Sayı: 1
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1080/15421406.2022.2084240
  • Dergi Adı: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.27-49
  • İstanbul Kültür Üniversitesi Adresli: Evet

Özet

Edotecarin is an indolocarbazole class antitumor agent that has significant anticancer effects against various types of cancer, especially lung, breast, and stomach cancer.The conformation analysis of the edotecarin was performed using the PM3 method and six stable conformations were obtained.Afterwards the obtained lowest energy conformation was optimized at the DFT/B3LYP/6-31++G(d,p) level of theory. The vibrational wavenumbers, the highest occupied molecular orbital, the lowest unoccupied molecular orbital and molecular electrostatic potential of the most stable conformer of edotecarin were calculated at the DFT/B3LYP/6-31++G(d,p) level of theory.The molecular docking of the edotecarin molecule against DNA, Topoisomerase I, DNA-Topoisomerase I complex,alpha(5)beta(1) and alpha(IIb)beta(3) integrins were performed to reveal its binding modes and binding affinities.