QSAR and molecular shape analysis of aryl-substituted alanine analogs as antigelling agents. 1989

C J Yuan, and A J Hopfinger, and M E Johnson
Department of Medicinal Chemistry and Pharmacognosy, University of Illinois, Chicago 60680.

Quantitative structure activity relationship (QSAR) analyses have been performed to analyze the basis for the antigelling activity of a series of aryl-substituted alanine analogs, including both phenylalanine and tryptophan analogs. We find that these two groups of compounds should be treated separately, probably due to the difference in shape between the phenyl and indole rings in the respective side chains. For the phenylalanine analogs, the hydrophobicity of the side chain, as measured by the pi constants of the aromatic ring and their substituents, explains about 50% of the variance in antigelling activity. The square of the aromatic dipole moment and the steric overlap volume, as obtained from three dimensional molecular shape analysis, account for an additional 20% and 10% of the variance, respectively. For the tryptophan analogs, the majority of the variance is explained either by the square of the aromatic dipole moment (70%) or by the steric overlap volume (60%), with the two descriptors being highly correlated. This result suggests that the tryptophan analogs exhibit a relatively tight steric fit within their binding sites. The separate QSAR's of phenylalanine and tryptophan analogs also suggest that these two groups of compounds may bind to hemoglobin through different mechanisms or at different sites. For phenylalanine analogs, the hydrophobic interaction is dominant, and the dipole-dipole interaction and steric effects contribute to lesser extents. For the tryptophan analogs, the dipole-dipole interaction prevails with a high degree of steric shape complimentarity, but without any significant contribution from hydrophobic interactions. This information should assist in the future development of more specific and effective agents.

UI MeSH Term Description Entries
D008954 Models, Biological Theoretical representations that simulate the behavior or activity of biological processes or diseases. For disease models in living animals, DISEASE MODELS, ANIMAL is available. Biological models include the use of mathematical equations, computers, and other electronic equipment. Biological Model,Biological Models,Model, Biological,Models, Biologic,Biologic Model,Biologic Models,Model, Biologic
D008968 Molecular Conformation The characteristic three-dimensional shape of a molecule. Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D010649 Phenylalanine An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE. Endorphenyl,L-Phenylalanine,Phenylalanine, L-Isomer,L-Isomer Phenylalanine,Phenylalanine, L Isomer
D005782 Gels Colloids with a solid continuous phase and liquid as the dispersed phase; gels may be unstable when, due to temperature or other cause, the solid phase liquefies; the resulting colloid is called a sol.
D006454 Hemoglobins The oxygen-carrying proteins of ERYTHROCYTES. They are found in all vertebrates and some invertebrates. The number of globin subunits in the hemoglobin quaternary structure differs between species. Structures range from monomeric to a variety of multimeric arrangements. Eryhem,Ferrous Hemoglobin,Hemoglobin,Hemoglobin, Ferrous
D000409 Alanine A non-essential amino acid that occurs in high levels in its free state in plasma. It is produced from pyruvate by transamination. It is involved in sugar and acid metabolism, increases IMMUNITY, and provides energy for muscle tissue, BRAIN, and the CENTRAL NERVOUS SYSTEM. Abufène,Alanine, L-Isomer,L-Alanine,Alanine, L Isomer,L Alanine,L-Isomer Alanine
D012995 Solubility The ability of a substance to be dissolved, i.e. to form a solution with another substance. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed) Solubilities
D013329 Structure-Activity Relationship The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups. Relationship, Structure-Activity,Relationships, Structure-Activity,Structure Activity Relationship,Structure-Activity Relationships
D014364 Tryptophan An essential amino acid that is necessary for normal growth in infants and for NITROGEN balance in adults. It is a precursor of INDOLE ALKALOIDS in plants. It is a precursor of SEROTONIN (hence its use as an antidepressant and sleep aid). It can be a precursor to NIACIN, albeit inefficiently, in mammals. Ardeydorm,Ardeytropin,L-Tryptophan,L-Tryptophan-ratiopharm,Levotryptophan,Lyphan,Naturruhe,Optimax,PMS-Tryptophan,Trofan,Tryptacin,Tryptan,Tryptophan Metabolism Alterations,ratio-Tryptophan,L Tryptophan,L Tryptophan ratiopharm,PMS Tryptophan,ratio Tryptophan
D015394 Molecular Structure The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds. Structure, Molecular,Molecular Structures,Structures, Molecular

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