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In order to verify the previously suggested mechanism of anticancer activity of some dimeric indazole derivatives basing on the adhesion (or intercalation) to DNA, a simulation of the interactions of 5-(3,5-dimethyl-1 H -pyrazol-1-yl)-3-[(4-methylphenyl)sulfonyl]-1 H -indazole with guanosine, adenosine, thymidine, cytidine, and DNA was carried out computationally at the DFT level and analyzed within ONIOM approaches. Moreover, a similar simulation was executed for a DNA fragment containing the above bases. The theoretical studies have shown that the interactions may involve both strong and weak hydrogen bonding arising between the DNA bases nitrogen atoms and the tosyl oxygen and pyrazole nitrogen atoms, as well as aromatic carbons of the studied indazole derivative. |
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