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

• Published in: Molecular Crystals and Liquid Crystals Vol. 753; no. 1; pp. 27 - 49
• Main Authors: Celik, Sefa, Akyuz, Sevim, Ozel, Aysen E.
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis 04-03-2023; Taylor & Francis Ltd
• Subjects: Anticancer drug; Anticancer properties; Binding; Chemical analysis; conformational analysis; Deoxyribonucleic acid; DNA; edotecarin; Molecular docking; molecular modeling; Molecular orbitals; Quantum chemistry
• ISSN: 1542-1406; 1563-5287; 1527-1943
• DOI: 10.1080/15421406.2022.2084240

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,α
5
β
1
and α
IIb
β
3
integrins were performed to reveal its binding modes and binding affinities.