Deciphering the mechanism of action of 5FDQD and the design of new neutral analogues for the FMN riboswitch: a well-tempered metadynamics simulation study-Reference-Cited by-同舟云学术

Deciphering the mechanism of action of 5FDQD and the design of new neutral analogues for the FMN riboswitch: a well-tempered metadynamics simulation study

Published:2022 Issue:2 Volume:24 Page:817-828
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wakchaure Padmaja D.¹²^ORCID,Ganguly Bishwajit¹²^ORCID

Affiliation:

1. Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR–Central Salt and Marine Chemicals Research Institute, Bhavnagar–364002, Gujarat, India

2. Academy of Scientific and Innovative Research, Ghaziabad, Uttar Pradesh-201 002, India

Abstract

This work reports the mechanism of binding of the neutral ligand 5FDQD with the FMN riboswitch and illustrates the crucial role of substituents in achieving higher binding affinity with the FMN riboswitch.

Funder

Academy of Scientific and Innovative Research

Council of Scientific and Industrial Research, India

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP01348C

Reference44 articles.

1. Structure–Activity Relationship of Flavin Analogues That Target the Flavin Mononucleotide Riboswitch

2. Selective small-molecule inhibition of an RNA structural element

3. Gram-Negative Antibiotic Active Through Inhibition of an Essential Riboswitch

4. Dual-Targeting Small-Molecule Inhibitors of the Staphylococcus aureus FMN Riboswitch Disrupt Riboflavin Homeostasis in an Infectious Setting

5. Novel Riboswitch-Binding Flavin Analog That Protects Mice against Clostridium difficile Infection without Inhibiting Cecal Flora

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