Molecular Modeling and Docking Application to Evaluate Cruzain Inhibitory Activity by Chalcones and Hydrazides

Autor(es)

Vital, Drielli Gomes ^[1] ; Arribas, Marco ^[1] ; Goulart Trossini, Gustavo Henrique ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Dept Pharm, Fac Pharmaceut Sci, BR-05508900 Sao Paulo - Brazil

• Tipo de documento: Artigo Científico
• Fonte: LETTERS IN DRUG DESIGN & DISCOVERY; v. 11, n. 3, p. 249-255, MAR 2014.
• Citações Web of Science: 8

Resumo

Chagas disease is an infection caused by the intracellular protozoan Trypanosoma cruzi. It is estimated that more than 10 million people are infected, with 25 million living in areas at risk. The only drugs currently used in the therapy against this disease are nifurtimox and benznidazole; both, however, are only effective in the acute phase and also highly toxic. Therefore, the development of new drug candidates against this illness is of utmost importance. Cruzain, a cysteine protease involved in intracellular replication and differentiation of T. cruzi, has been selected as an attractive target for the development of new antitrypanosomal agents. In this context, compounds such as chalcones and hydrazides have presented a promising inhibitory activity against cruzain and hence are promising antichagasics. In this work we have applied molecular modeling methods and docking studies to evaluate the stereoeletronic properties of a series of compounds with cruzain inhibitory activity. (AU)

• Processo FAPESP: 11/11499-0 - Aplicação de bioisosterismo no planejamento de agentes antichagásicos: integração entre estratégias computacionais e experimentais
• Beneficiário: Gustavo Henrique Goulart Trossini
• Modalidade de apoio: Auxílio à Pesquisa - Regular