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

We have used the GIPF approach (general interaction properties function) to develop analytical representations for the anti-HIV-l potencies of two gro ups of reverse transcriptase inhibitors. Their activities are expressed in terms of certain statistical properties of their molecular surface electros tatic potentials, computed at the HF/STO-5G*//HF/STO-3G* level. The results provide insight into some of the factors that promote inhibition. (C) 2001 John Wiley & Sons, Inc.