Correlation of anti-HIV activity with structure: use of electrostatic potential and conformational analysis.
Electrostatic potential distribution, 3-D electron density shapes, and conformational analysis were used to correlate anti-HIV activity or inactivity of AZT, (-) carbovir, oxetanocin A, and 16 isomeric dideoxynucleosides of different families. The structure-activity profile discovered is significant and is expected to contribute to the development of a much needed predictive QSAR analysis in this area.
Mickle
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Department of Chemistry, The University of Iowa, Iowa City 52242, USA.
Nair
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D000225:Adenine / Q000031:analogs & derivatives / Q000737:chemistry / Q000494:pharmacology; D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology*; D003198:Computer Simulation; D003854:Deoxyribonucleotides / Q000737:chemistry / Q000494:pharmacology; D015224:Dideoxynucleosides / Q000737:chemistry / Q000494:pharmacology; D006860:Hydrogen Bonding; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D055672:Static Electricity; D013329:Structure-Activity Relationship; D015215:Zidovudine / Q000737:chemistry / Q000494:pharmacology
D019380:Anti-HIV Agents; D003854:Deoxyribonucleotides; D015224:Dideoxynucleosides; C057503:carbovir; C051061:oxetanocin; D015215:Zidovudine; D000225:Adenine