Structure-Activity Relationships/Tendencies Found in Several Anti-HIV Nicavir Derivatives Using DFT Quantum Chemical Methods

The molecular structure of a new group of AZT derivatives, namely, AZT 5′-aminocarbonylphosphonates anti-HIV drugs is presented by means of quantum chemical DFT/B3LYP calculations with full relaxation of all the geometrical parameters. They are reverse transcriptase inhibitors and derivatives of the nikavir nucleoside analogue used actually in clinic, but they are less toxic an offer an advantage over the approved drugs AZT and nikavir. An extensive conformational analysis is carried out and 45 optimized structures with anti or high-anti orientation were determined. The main characteristic geometric parameters of these derivatives were analyzed and compared with those calculated in other nucleoside analogues. Several structure-activity relationships/tendencies were found in these derivatives, which can help in the design of new antivirals.