3D-QSAR Studies of NAIMS Analogs as anti-HIV Agents

Abstract

Human immunodeÞ ciency virus (HIV) is the causative agent of acquired immunodeÞ ciency syndrome (AIDS), a disease which has claimed twenty million lives worldwide in the last two decades. Recently imidazole derivatives, such as N-aminoimidazoles (NAIMS), have been discovered as novel anti-HIV agents. Herein, the results of comparative molecular Þ eld analysis (CoMFA) and comparative molecular similarity indices (CoMSIA) analysis on these inhibitors have been reported. The CoMFA model produced statistically signiÞ cant results with crossvalidated, conventional, and predictive correlation coefÞ cients of 0.517, 0.965, and 0.47, respectively. The combination of electrostatic hydrophobic and donor Þ elds in CoMSIA gave the best results with cross-validated, conventional and predictive correlation coefÞ cients of 0.532, 0.930, and 0.80, respectively. The information obtained from CoMFA and CoMSIA models may be utilized in the design of more potent NAIMS analogs and anti-HIV agents.

Keywords: Acquired immune deÞ ciency syndrome; comparative molecular Þ eld analysis; comparative molecular similarity indices; human immunodeÞ ciency virus; N-aminoimidazoles; 3D-QSAR