Structure-activity relationships of novel pyrrole derivatives

Abstract

The work as described in this report investigates the structure-activity relationships of novel pyrrole derivatives using molecular modeling and computational chemistry. Two classes of compounds were studied. The biological activity on L 1210 cancer cell line is presented as Glso for each compound in class I, while the biological activities on RS and PO fungal cultures are given as scales 0.0 through 4.0 for compounds in both class I and class II. Physiochemical properties and molecular descriptors are generated using HyperChem Release 4 for windows, a molecular modeling software package. Molecular mechanics and semi-empirical quantum mechanical methods are used in calculation. Several detailed regression analysis methods were performed using SigmaStat, a statistical software package to correlate the descriptors with the biological activity. Although no statistically significant models of structure-activity relationships were discovered for the class I compounds, explanations were presented in the report. A subclass in the class I compounds, however, acquires a meaningful model of structure­ activity relationships. The results were encouraging. Their structures and equation generated can serve as a reference point to synthesize more structurally related compounds for conducting extensive SAR studies and to help us get more information on the mode of action.

Notes

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Graduation Date

1996

Semester

Summer

Advisor

Cunningham, Glenn N.

Degree

Master of Science (M.S.)

College

College of Arts and Sciences

Department

Chemistry

Format

PDF

Pages

89 p.

Language

English

Length of Campus-only Access

None

Access Status

Masters Thesis (Open Access)

Identifier

DP0028692

Subjects

Arts and Sciences -- Dissertations, Academic; Dissertations, Academic -- Arts and Sciences

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