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Tropical and Subtropical Parasitic Diseases: Targets for a New Approach to Virtual Screening
Author(s) -
Yunta Maria J. R.,
Dietrich Roque Carlos
Publication year - 2019
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201900052
Subject(s) - context (archaeology) , computational biology , virtual screening , national laboratory , antiparasitic agent , drug discovery , protein data bank , antiparasitic , computer science , neglected tropical diseases , biology , biochemistry , protein structure , engineering , pharmacology , medicine , paleontology , disease , engineering physics , pathology
Computational techniques are widely used to reduce costs associated with new drug development with the ability to bind a specific molecular target. These studies need a Brookhaven protein data bank structure sample of the enzyme interaction with an inhibitor of adequate size. In this context, a new computational methodology is postulated to be used when there are no published samples fulfilling this requirements. In this study, 7 compounds, which showed anti‐ T. cruzi , L. donovani and L. infantum properties, and proved to be inhibitors of their Fe‐SOD enzymes, have been theoretically evaluated against related parasites Fe‐SOD enzymes, which have been proposed as targets for antiparasitic drugs. This methodology may be applied to similar cases and also to generate starting structures to be used with different CADD methods