期刊
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
卷 753, 期 1, 页码 27-49出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/15421406.2022.2084240
关键词
Anticancer drug; conformational analysis; edotecarin; molecular docking; molecular modeling
Edotecarin is an effective antitumor agent that shows significant anticancer effects against various types of cancer, particularly lung, breast, and stomach cancer. The conformation analysis and molecular docking study provide insights into its structure, vibration characteristics, and binding modes.
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.
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