Abstract
The insight into antitumor activity of isoflavene-thiosemicarbazone hybrids and their molecular structure characterizations were studied by using density functional theory (DFT) method at the level of B3LYP/6-311G (d, p) basis set in this paper.The antitumor activity of hybrids including QSAR and impact factors were theorectically explored. The results indicated that the hybrids were kinds of asymmetric twisted molecules, and the antitumor activity of the hybrids (-LgGI50) was negatively correlated with ΔE, QC5 and Etotal; but -LgGI50 was positively correlated with S, LogP, V, P, M and QC10; the QSAR formula with a good significance was comprehensively obtained: -LgGI50=4.194+0.207LogP-13.870QC5. These results could be applied to analyze theoretically the possible antitumor mechanism of the hybrids, and at the same time to provide theoretical guidance for the design and development of new antitumor drugs.
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