Tropical and Subtropical Parasitic Diseases: Targets for a New Approach to Virtual Screening

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...

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Bibliographic Details
Published in:Molecular informatics 2019-11, Vol.38 (11-12), p.e1900052-n/a
Main Authors: Yunta, Maria J. R., Dietrich, Roque Carlos
Format: Article
Language:English
Subjects:
Antiparasitic agents
Antiparasitic Agents - chemistry
Antiparasitic Agents - pharmacology
Computer applications
docking
Drug development
Drug Evaluation, Preclinical
Enzyme Inhibitors - chemistry
Enzyme Inhibitors - pharmacology
Enzymes
Humans
Iron
iron superoxide dismutase
Leishmania donovani - drug effects
Leishmania infantum - drug effects
Molecular Docking Simulation
Molecular Structure
neglected diseases
Parasites
Parasitic diseases
Parasitic Diseases - drug therapy
Parasitic Diseases - metabolism
Parasitic Sensitivity Tests
Protein structure
structure-activity relationships
Superoxide Dismutase - antagonists & inhibitors
Superoxide Dismutase - metabolism
Trypanosoma cruzi - drug effects
virtual screening
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Summary: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
ISSN:1868-1743
1868-1751
DOI:10.1002/minf.201900052