A Computational Methodology to Overcome the Challenges Associated With the Search for Specific Enzyme Targets to Develop Drugs Against.

TitleA Computational Methodology to Overcome the Challenges Associated With the Search for Specific Enzyme Targets to Develop Drugs Against.
Publication TypeJournal Article
Year of Publication2017
AuthorsCatharina L, Lima CRibeiro, Franca A, Guimarães ACarolina R, Alves-Ferreira M, Tuffery P, Derreumaux P, Carels N
JournalBioinform Biol Insights
Volume11
Pagination1177932217712471
Date Published2017
ISSN1177-9322
Abstract

We present an approach for detecting enzymes that are specific ofcompared withand provide targets that may assist research in drug development. This approach is based on traditional techniques of sequence homology comparison by similarity search and Markov modeling; it integrates the characterization of enzymatic functionality, secondary and tertiary protein structures, protein domain architecture, and metabolic environment. From 67 enzymes represented by 42 enzymatic activities classified by AnEnPi (Analogous Enzymes Pipeline) as specific forcompared with, only 40 (23 Enzyme Commission [EC] numbers) could actually be considered as strictly specific ofand 27 enzymes (19 EC numbers) were disregarded for having ambiguous homologies or analogies with. Among the 40 strictly specific enzymes, we identified sterol 24-C-methyltransferase, pyruvate phosphate dikinase, trypanothione synthetase, and RNA-editing ligase as 4 essential enzymes forthat may serve as targets for drug development.

DOI10.1177/1177932217712471
Alternate JournalBioinform Biol Insights
Citation Key2017|2039
PubMed ID28638238
PubMed Central IDPMC5470852