QUANTUM MODELING OF SOME COUMARIN AND NEOLIGNANS DERIVATIVES AS ANTIMICROBIAL COMPOUNDS AGAINST Candida albicans and Epidermophyton floccosum
QUANTUM MODELING OF SOME COUMARIN AND NEOLIGNANS DERIVATIVES AS ANTIMICROBIAL COMPOUNDS AGAINST Candida albicans and Epidermophyton floccosum
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Date
2017-07
Authors
AJALA, ABDULJELIL
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Abstract
Quantitative structure activity relationship (QSAR) study was carried out using B3LYP (6-31G) variant of density functional theory and genetic function approximation (GFA) techniques to correlate the chemical structures of coumarin and neolignams derivatives and their biological activities against resistant strains of Candida albicansand Epidermophyton floccosum.QSAR models generated were evaluated using internal as well as external test set predictions and applicability domain.The results showed that thermodynamic, dimensional, steric, geometrical, quantum-chemical, WHIM, electrotopological state, moment of inertia, lipophilicity and electronic descriptors were responsible for the biological activities of thecompounds.The proposed models provided a good understanding of the anti-Candida albicans andanti-Epidermophyton floccosum activity of Coumarin and Neolignans derivatives and could be used as guidance for proposition of more potent and safer chemopreventive agents,within the four series of chemical compounds.
Description
A THESIS SUBMITTED TO THE SCHOOL OF POSTGRADUATE STUDIES, AHMADU BELLO UNIVERSITY, ZARIA NIGERIA IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE AWARD OF MASTER OFSCIENCE DEGREE IN PHYSICAL CHEMISTRY DEPARTMENT OF CHEMISTRY FACULTY OF PHYSICAL SCIENCE AHMADU BELLO UNIVERSITY, ZARIA, NIGERIA
Keywords
QUANTUM MODELING,, COUMARIN,, NEOLIGNANS DERIVATIVES,, ANTIMICROBIAL COMPOUNDS,, Candida albicans,, Epidermophyton floccosum