In silico screening of HIV-1 non-nucleoside reverse transcriptase and protease inhibitors.
Two targets, reverse transcriptase (RT) and protease from HIV-1, were used during the past two decades to the discovery of non-nucleoside reverse transcriptase inhibitors (NNRTI) and protease inhibitors (PI) that belong to the arsenal of the antiretroviral therapy. Herein these enzymes were chosen as templates for conducting a computer-aided ligand design. Ligand and structure-based drug designs were the starting points to select compounds from a database bearing more than five million compounds by means of cheminformatic tools. New promising lead structures are retrieved from the database, which are open to acquisition and test. Classes of molecules already described as NNRTI or PI in the literature also came out and were useful to prove the reliability of the workflow, and thus validating the work carried out so far.
Leitão
Andrei
A
Núcleo de Estudos em Química Medicinal, NEQUIM, Universidade Federal de Minas Gerais, Campus Pampulha, Belo Horizonte, MG, Brazil.
Andricopulo
Adriano D
AD
Montanari
Carlos A
CA
D017320:HIV Protease Inhibitors / Q000494:pharmacology*; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors*; D008958:Models, Molecular; D018894:Reverse Transcriptase Inhibitors / Q000494:pharmacology*
D017320:HIV Protease Inhibitors; D018894:Reverse Transcriptase Inhibitors; C514824:reverse transcriptase, Human immunodeficiency virus 1; D054303:HIV Reverse Transcriptase