Design and virtual screening of new anti-HIV integrase inhibitors

QUEVEDO, M.A.; BRIÑÓN, M.C.

Oro Verde - Entre Ríos

Congreso; 3er. Congreso Argentino de Bioinformática y Biología Computacional; 2012

Asociación Argentina de Bioinformática y Biología Computacional

The integrase (IN) of the human immunodeficiency virus (HIV) is a key enzyme catalyzing viral/host DNA integration. Its inhibition interrupts the viral life-cycle and thus is actively studied to design potent and selective anti-HIV drugs. Unfortunately, obtaining IN inhibitors assisted by computational methods has been hindered by the lack of a complete crystal structure of the functional IN intasome. Considering that the crystal structure of the closely related prototype foamy virus (PFV) intasome was obtained recently,1 this work deals with the design and screening of new IN inhibitors based on scaffold A (Fig. 1), a versatile leader for high throughput chemical synthesis.