Portal de Periódicos da CAPES

Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: Relationships to anti‐HIV‐1 activities

2001; Wiley; Volume: 83; Issue: 3-4 Linguagem: Inglês

10.1002/qua.1203

1097-461X

Óscar Gálvez, Jane S. Murray, Zenaida Peralta‐Inga, Peter Politzer,

HIV Research and Treatment

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