QUANTUM MODELING OF SOME COUMARIN AND NEOLIGNANS DERIVATIVES AS ANTIMICROBIAL COMPOUNDS AGAINST Candida albicans and Epidermophyton floccosum

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dc.contributor.authorAJALA, ABDULJELIL
dc.date.accessioned2018-09-10T09:07:49Z
dc.date.available2018-09-10T09:07:49Z
dc.date.issued2017-07
dc.descriptionA 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, NIGERIAen_US
dc.description.abstractQuantitative 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.en_US
dc.identifier.urihttp://hdl.handle.net/123456789/10337
dc.language.isoenen_US
dc.subjectQUANTUM MODELING,en_US
dc.subjectCOUMARIN,en_US
dc.subjectNEOLIGNANS DERIVATIVES,en_US
dc.subjectANTIMICROBIAL COMPOUNDS,en_US
dc.subjectCandida albicans,en_US
dc.subjectEpidermophyton floccosumen_US
dc.titleQUANTUM MODELING OF SOME COUMARIN AND NEOLIGNANS DERIVATIVES AS ANTIMICROBIAL COMPOUNDS AGAINST Candida albicans and Epidermophyton floccosumen_US
dc.typeThesisen_US
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