Structure activity relations of oxadiazoles & diacylhydrazines

Abstract

In this report the structure activity relationships and possible mode of action of a group of potential new insecticides are discussed using molecular modeling and computational chemi􀀘try. The biological activity is represented '' as percent kill for each compound. Quantum chemical and physiochemical properties were obtained using HyperChem Release 3 molecular modeling software package. Stepwise regression analysis was used to correlate the biological activity with the descriptors generated using the extrathermodynamic linear free energy method. Twenty-five compounds classified as oxadiazoles and twenty-five compounds classified as diacylhydrazines were chosen for this study. Smaller subsets were made to group the more closely related analogs together and define a better fit. The results obtained from the calculations indicate that the major requirement for activity is the presence of a strong region of the electrostatic charge potential which steers the drug to a favorable binding site where a HOMO/LUMO charge transfer takes place between the drug and the receptor. Using the de novo method, two compounds were predicted to be active and it was ·shown that they were active by.the Hansch method also.

Notes

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Graduation Date

1994

Semester

Fall

Advisor

Cunningham, Glenn N.

Degree

Master of Science (M.S.)

College

College of Arts and Sciences

Department

Chemistry

Format

PDF

Pages

93 p.

Language

English

Length of Campus-only Access

None

Access Status

Masters Thesis (Open Access)

Identifier

DP0028683

Subjects

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

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