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

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.Afterw...

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Bibliographic Details
Published inMolecular Crystals and Liquid Crystals Vol. 753; no. 1; pp. 27 - 49
Main Authors Celik, Sefa, Akyuz, Sevim, Ozel, Aysen E.
Format Journal Article
LanguageEnglish
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
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Summary: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.
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2022.2084240