Theoretical studies of anticancer drugs, lexitropsins

Miscellaneous · Wed Jan 01 00:00:00 EST 1992

OSTI ID:5651389

Kabir, S

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 substitutent 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.

• Research Organization: City Univ. of New York, NY (United States)
• OSTI ID: 5651389
• Resource Relation: Other Information: Thesis (Ph.D.)
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
62 RADIOLOGY AND NUCLEAR MEDICINE
59 BASIC BIOLOGICAL SCIENCES
ANTINEOPLASTIC DRUGS
CHEMICAL BONDS
STRUCTURAL CHEMICAL ANALYSIS
DNA
BINDING ENERGY
PEPTIDES
PHARMACOLOGY
DRUGS
ENERGY
NUCLEIC ACIDS
ORGANIC COMPOUNDS
PROTEINS
400201* - Chemical & Physicochemical Properties
550600 - Medicine
550200 - Biochemistry