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
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
STARS Citation
Yin, Jiandong, "Structure-activity relationships of novel pyrrole derivatives" (1996). Retrospective Theses and Dissertations. 3126.
https://stars.library.ucf.edu/rtd/3126