Molecular level insights into the inhibition of gene expression by thiamine pyrophosphate (TPP) analogs for TPP riboswitch: A well-tempered metadynamics …
PD Wakchaure, B Ganguly - Journal of Molecular Graphics and Modelling, 2021 - Elsevier
Riboswitches are metabolite sensing aptamer domains present in non-coding regions in
RNA and act as gene-regulating elements. Thiamine pyrophosphate (TPP) riboswitch is
evolved as a new target for developing antibiotics against many pathogenic bacteria. The
earlier reports suggest that the modification of the pyrophosphate group in the ligand
molecule can enhance gene expression. In this work, we have examined the binding affinity
and efficacy of TPP and two recently reported ligands, CH 2-TPP, and CF 2-TPP, using Well …
RNA and act as gene-regulating elements. Thiamine pyrophosphate (TPP) riboswitch is
evolved as a new target for developing antibiotics against many pathogenic bacteria. The
earlier reports suggest that the modification of the pyrophosphate group in the ligand
molecule can enhance gene expression. In this work, we have examined the binding affinity
and efficacy of TPP and two recently reported ligands, CH 2-TPP, and CF 2-TPP, using Well …
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