Apr 22, 2020

In silico discovery and biological validation of ligands of FAD synthase, a promising new antimicrobial target

BioRxiv : the Preprint Server for Biology
I. LansPilar Cossio

Abstract

New treatments for diseases caused by antimicrobial-resistant microorganisms can be developed by identifying unexplored therapeutic targets and by designing efficient drug screening protocols. In this study, we have screened a library of compounds to find ligands for the flavin-adenine dinucleotide synthase (FADS) -a potential target for drug design against tuberculosis and pneumonia- by implementing a new and efficient virtual screening protocol. The protocol has been developed for the in silico search of ligands of unexplored therapeutic targets, for which limited information about ligands or ligand-receptor structures is available. It implements an integrative funnel-like strategy with filtering layers that increase in computational accuracy. The protocol starts with a pharmacophore-based virtual screening strategy that uses ligand-free receptor conformations from molecular dynamics (MD) simulations. Then, it performs a molecular docking stage using several docking programs and an exponential consensus ranking strategy. The last filter, samples the conformations of compounds bound to the target using MD simulations. The MD conformations are scored using several traditional scoring functions in combination with a newly-propos...Continue Reading

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Mentioned in this Paper

Transcription, Genetic
Yeasts
RNA Recognition Motif
Proteome
Adaptation
Protein Domain
Screening Generic
Base Sequence
Apricot extract
Species

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