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• W1503591096 abstract "The primary role of molecular modeling in the study of drug–DNA intercalation has historically been to rationalize, explain, and extend the observed solution binding behavior in both structural and dynamic terms. These agents can, therefore, be considered as effective probes of DNA behavior. Less attention has been focused on the application of modeling to anticancer drug discovery, and therefore as yet only few novel compounds of potential clinical utility have been developed from such analyses. This situation is largely attributable to the fact that it is not currently possible to relate studies of intercalation at the molecular level to those design features required for improved efficiency in DNA topoisomerase II inhibition, and hence to improvements in tumor versus normal cell selectivity. The chapter discusses the most biologically potent compounds, where the pendant amine functions have pKa values such that the agents are effectively protonated at physiological pH. Molecular modeling of these novel agents involves the use of a consensus dinucleoside d(CpG) intercalation site geometry, where the CpG site is contained in the center of an alternating hexanucleotide duplex of sequence d(TACGTA)." @default.
• W1503591096 created "2016-06-24" @default.
• W1503591096 creator A5002713748 @default.
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• W1503591096 date "1991-01-01" @default.
• W1503591096 modified "2023-09-26" @default.
• W1503591096 title "[22] Molecular modeling to study DNA intercalation by anti-tumor drugs" @default.
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• W1503591096 doi "https://doi.org/10.1016/0076-6879(91)03024-b" @default.
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• W1503591096 hasPublicationYear "1991" @default.
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