PROGNOSES OF ANTIMALARIAL EFFECTIVENESS FROM STUDIES OF RELATIONSHIPS BETWEEN MOLECULAR CONSTITUTION AND CHEMOTHERAPEUTIC RESPONSE.
Progress rept. no. 1, 1 Jul 65-30 Jun 66,
TENNESSEE UNIV MEDICAL UNITS MEMPHIS DEPT OF MEDICINAL CHEMISTRY
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The prime purpose of this research is the chemotherapeutic eradication of malarias in the human host. Our aim is to suggest molecules which have a high probability of success as effective antimalarials. The approach to the problem employs molecular orbital calculations of selected series of known or potentially active molecules and subsequent mathematical correlations of structure, charge distribution, various molecular orbital parameters, and activity. The report includes 1 a review of the Huckel Molecular Orbital method 2 an extensive table of the semiempirical parameters used in the Huckel Molecular Orbital method and 3 calculations of electronic structures of some N-alkyl-substituted amides.