Design, synthesis and biological activity of novel substituted 3-benzoic acid derivatives as MtDHFR inhibitors (original) (raw)

2020

Abstract

Simulation Data related to the publication: Design, synthesis and biological activity of novel substituted 3-benzoic acid derivatives as MtDHFR inhibitors The files include raw trajectory files of the Desmond MD simulations of different <em>Mt</em>DHFR inhibitors and substrates within the active site (trajectory format is out.cms and the full trj files, Schrödinger, LLC, New York, NY, 2019, more details on the materials and methods section of the respective publication). <strong>Article Abstract:</strong> The enzyme dihydrofolate reductase from <em>M. tuberculosis</em> (<em>Mt</em>DHFR) have high untapped potential to be a target for new drugs against tuberculosis, due to its importance and uniqueness for this pathogen. Preliminary studies have obtained fragment-like molecules with low affinity to <em>Mt</em>DHFR which can potentially become lead compounds. Taking this into account, the fragment MB872 was used as a prototyp...

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