Design the new virus HTLV-1 protease peptide inhibitors based on Benzene functional group by computational methods

Virus htlv-1 is in the retrovirus family; the virus causing human diseases such as adult T-Cell Leukemia (ATL), HAM / TSP and etc… One of the major proteins in the virus is protease that is essential for virus maturation. Inhibitors that ever made for the protease didn’t show any properly activity. We have created a new series of inhibitors and with using of computational tools to calculate the way of interactions to the protease protein. The compounds based on the similarity of the original peptide and based on peptidomemiticswere created. Compounds were created by software Hyperchem and optimization act on designed ligand and ligand with the protein crystal structure were performed after separating them. ADME and toxicity characteristics of the compounds were obtained by using Web applications in http://lazar-services.in-silico.ch and http://www.molinspiration.com and docking were performed on them. The results of studies on ADME designed compounds already showed a good result. Toxicity studies also indicate relatively good results; also the docking results were showed good specificity. Our studies showed that designed inhibitors can be effective drug-like compounds to inhibiting the protein and therefore use to contrast with this virus.