Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: Relationships to anti‐HIV‐1 activities
Óscar GálvezDepartmento Quimica y Bioquimica, Universidad Politecnica Madrid, 28040 Madrid, SpainJane S. MurrayDepartment of Chemistry, University of New Orleans, New Orleans, Louisiana 70148Zenaida Peralta‐IngaDepartment of Chemistry, University of New Orleans, New Orleans, Louisiana 70148Peter PolitzerDepartment of Chemistry, University of New Orleans, New Orleans, Louisiana 70148
2001en
ABI
Abstract
Abstract We have used the GIPF approach (general interaction properties function) to develop analytical representations for the anti‐HIV‐1 potencies of two groups of reverse transcriptase inhibitors. Their activities are expressed in terms of certain statistical properties of their molecular surface electrostatic potentials, computed at the HF/STO‐5G*//HF/STO‐3G* level. The results provide insight into some of the factors that promote inhibition. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 115–121, 2001
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