Combining Charge Density Analysis with Machine Learning Tools To Investigate the Cruzain Inhibition Mechanism.

ABSTRACT: Trypanosoma cruzi, a flagellate protozoan parasite, is responsible for Chagas disease. The parasite major cysteine protease, cruzain (Cz), plays a vital role at every stage of its life cycle and the active-site region of the enzyme, similar to those of other members of the papain superfamily, is well characterized. Taking advantage of structural information available in public databases about Cz bound to known covalent inhibitors, along with their corresponding activity annotations, in this work, we performed a deep analysis of the molecular interactions at the Cz binding cleft, in order to investigate the enzyme inhibition mechanism. Our toolbox for performing this study consisted of the charge density topological analysis of the complexes to extract the molecular interactions and

SUBMITTER: Luchi AM 

PROVIDER: S-EPMC6881835 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature