A QSAR Study using GA-PLS on anti-HIV-1 Small Molecules Targeting Cyclophilin A

摘要

The discovery of the fact that Gag capsid (CA)protein of Human immunodeficiency virus type 1 (HTV1) interacts with host proteins such as cyclophilin a (CypA) is capable of providing us a new target to develop anti-HIV-1 drugs. Since the complex formations between CypA and CA can be inhibited by an immunosuppressive drug cyclosporine A (CsA), some non-immunosuppressive CsA like compounds might be candidates for new class argents of anti-HIV/AIDs treatment. However, the anti-HIV activities of most small molecules designed to alternate CsA still remain to be confirmed by viral experiments. We thus constructed QSAR models using GA-PLS method, and these models might be helpful to classify the unchecked compounds and also might provide us some new ideas on designing de novo molecule.