Theoretical studies of anticancer drugs, lexitropsins.
Item
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Title
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Theoretical studies of anticancer drugs, lexitropsins.
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Identifier
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AAI9304680
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identifier
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9304680
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Creator
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Kabir, Shahrzad.
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Contributor
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Adviser: A. M. Sapse
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Date
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1992
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Language
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English
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Publisher
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City University of New York.
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Subject
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Chemistry, Physical | Health Sciences, Oncology | Chemistry, Pharmaceutical
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Abstract
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The purpose of this research study was to gather information about the structure and activity of some anticancer drugs, leading eventually to better drug designs. The following studies were undertaken: (1) The investigation via geometry optimization of the structure of one small lexitropsin, amidinomycin, which is an oligopeptide that binds to the minor groove of B-DNA. (2) Proton affinities of some hydrogen acceptor rings that are present in some lexitropsin were studied in order to estimate their capacities to bind to GC sequences of DNA. (3) Binding power of one of the DNA bases, thymine, to either guanidinium ion as present in netropsin or aminopyrrolidinium ion moiety as is present in anthelvencin was compared in order to determine how much these two groups contributed to the overall binding of netropsin and anthelvencin to the base sequences of DNA. It was found that ab initio calculations on amidinomycin agree well with the experimental results and the proton affinities of imidazole is much higher than the one of oxazole which in turn is much higher than the one of thiazole and a methyl group substituent increases the proton of imidazole, while a peptidic group decreases it. Also, it was found that the binding of guanidinium and aminopyrrolidinium ions to uracil as a model for thymine is very similar.
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Type
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dissertation
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Source
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PQT Legacy CUNY.xlsx
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degree
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Ph.D.
