Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand- and receptor-based approaches.
Computer-aided prediction of new anti-HIV compounds, derived from substructures of 2-amino-6-arylsulfonylbenzonitriles and cyclotriazadisulfonamide analogues, has been reported. A ligand-based approach, namely MIA-QSAR, and a docking evaluation were used to model the title compounds, macrocycles containing a trisubstituted benzene moiety. According to the MIA-QSAR method, predicted potencies for proposed compounds were up to seven times higher than that of the experimentally most active compound of training set. Moreover, we have used docking approaches to study the binding orientations and predict binding affinities of these compounds in CD4 receptor.
Pinheiro
Júlia R
JR
Departamento de Química, Universidade Federal de Lavras, CP 3037, 37200-000, Lavras, MG, Brazil.
Bitencourt
Michelle
M
da Cunha
Elaine F F
EF
Ramalho
Teodorico C
TC
Freitas
Matheus P
MP
D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology; D015704:CD4 Antigens / Q000378:metabolism*; D003198:Computer Simulation; D015195:Drug Design; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D016571:Neural Networks, Computer; D009570:Nitriles; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry / Q000494:pharmacology*
D019380:Anti-HIV Agents; D015704:CD4 Antigens; D008024:Ligands; D009570:Nitriles; D013449:Sulfonamides