Biomedical subjects

O T Macina

Publications and source records attributed to O T Macina.

4 recordsLinked to original sources

PubMed1990

Computer automated structure evaluation of antifungal 1-vinylimidazoles, 1,2-disubstituted propenones, and azolylpropanolones.

The Computer Automated Structure Evaluation (CASE) program has been applied to a series of 1-vinylimidazoles, 1,2-disubstituted propenones, and azolylpropanolones exhibiting in vitro antifungal properties. Relevant molecular fragments were obtained for activity against the fungal strains Candida albicans, Aspergillus fumigatus, and Trichophyton asteroides. Fragments were utilized as descriptors to derive quantitative structure-activity relationships (QSAR) within each respective biological endpoint. A high degree of correlation was observed between fragments derived from C. albicans and A. fumigatus. The relevant activating and inactivating fragments from each of the respective biological endpoints analyzed are discussed.

Alkenes↗

PubMed1987

Computer automated structure evaluation of quinolone antibacterial agents.

The Computer Automated Structure Evaluation (CASE) program was used to study a series of quinolone antibacterial agents for which experimental data pertaining to DNA gyrase inhibition as well as MICs against several strains of gram-positive and gram-negative bacteria are available. The result of the analysis was the automatic generation of molecular fragments relevant to the respective biological endpoints. The potential significance of these major activating-inactivating fragments to the biological activity is discussed.

Anti-Bacterial Agents↗

PubMed1987

Computer-automated structure evaluation of antileukemic 9-anilinoacridines.

The computer-automated structure evaluation (CASE) program has been applied to the evaluation of antileukemic (L1210) and toxic activities of an extensive series of 9-anilinoacridines. Major molecular fragments relevant to the respective biological endpoints were automatically generated and incorporated within equations used to estimate the degree of activity. Correlations of these activating/inactivating fragments with the biological activities are discussed.

Amsacrine↗

PubMed1985

Use of the Computer Automated Structure Evaluation program in determining quantitative structure-activity relationships within hallucinogenic phenylalkylamines.

The Computer Automated Structure Evaluation (CASE) program has been successfully used to generate automatically and identify molecular fragments relevant to the hallucinogenic activity expressed by some phenylalkylamines. Utilizing these major fragments, Quantitative Structure-Activity Relationship (QSAR) calculations were carried out to obtain an equation which was used for predictions of potencies. Correlations of these major activating/inactivating fragments with the biological activity of the compounds, as well as predictive capabilities of the CASE program, are discussed.

Aniline Compounds↗