Identification of novel natural inhibitor for NorM - a multidrug and toxic compound extrusion transporter - an insilico molecular modeling and simulation studies.

TLDR: A compound from the Indian medicinal plant “Terminalia chebula” is identified which has good binding free energy compared to substrates and more favorable interactions with the central cavity forming active site residues and provides as a natural bioactive lead inhibitor against NorM transporter in drug-resistant gonorrhea.

Abstract: The emergence of bacterial multidrug resistance is an increasing problem in treatment of infectious diseases. An important cause for the multidrug resistance of bacteria is the expression of multid...

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Supplementry Material
Figure S1. Binding orientation of NorM substrates in central cavity by docking studies,
Blue=Cocrystal pose, Red=docked pose

Figure S2a. Spatial binding of NorM substrates in active tunnel
Figure S2b. Hydrogen bonds and Hydrophobic interactions of substrates of NorM transporter

Figure S3a. Spatial binding of identified lead compounds in active tunnel
Figure S3b. Hydrogen bonds and Hydrophobic interactions of best lead molecules of NorM transporter

Figure S4. RMSD of active tunnel residues in NorM substrates and best leads molecular complexes and their
ligands

Figure S5(a). Active site interaction of NorM substrates and best leads in initial and averaged conformation from
simulation