COMPARATIVE PROTEIN STRUCTURE MODELLING OF CATHEPSIN B FROM Fasciola hepatica

Revista de Salud Animal

Naranjo, D¹  Díaz de Arce, Heydi¹  Pérez, E¹  Valiente, P.A²  Martínez, Siomara¹  Carrasco, R³ 

[1] Centro Nacional de Sanidad Agropecuaria (CENSA), La Habana, Cuba;Universidad de La Habana, Ciudad de La Habana, Cuba;Centro de Química Farmacéutica (CQF), La Habana, Cuba

关键词: Fasciola hepatica;    cathepsin B proteases;    comparative protein structure modelling;    protein data bank;   

DOI  :  

学科分类：兽医学

来源: Centro Nacional de Sanidad Agropecuaria

【 摘 要 】

Cathepsin B was selected as a possible new therapeutic target of Fasciola hepatica. This is a cystein excretion protease present in the early phases of the parasite. First, we propose a three-dimensional model by homology of the cathepsin B of F.hepatica, by using as templates cathepsins B of human and rat (1PBH, 2PBH and 3PBH, 1MIR) from PDB (protein data bank). Its quality was checked by WHAT IF and a total final energy was -6750.96 KJ/mol as measure by GROMOS96. The active site (Cys 104, His 275, Asn 295) and amino acids involved in its stabilization by hydrogen bonds (Val 107, Phe 250, Gly 302), were identified. Also its secondary structure was predicted. The three-dimensional model could be employed in order to perform virtual screening by means of docking programs and data bases of virtual chemical compounds of the type "Michael acceptors".

【 授权许可】

CC BY-NC