High Throughput Virtual Screening and Molecular Dynamics Simulation for Identifying a Putative Inhibitor of Bacterial CTX-M-15.

Shazi Shakil Syed Mohd Danish RizviNigel H Greig

Published in: Antibiotics (Basel, Switzerland) (2021)

5-Amino-1-(2H-[1,2,4]triazino[5,6-b]indol-3-yl)-1H-pyrazole-4-carbonitrile could emerge as a promising seed molecule for CTX-M-15-inhibitor design. It satisfied ADMET features and displayed encouraging 'simulation results'. Advanced plots obtained by trajectory analyses predicted the stability of the proposed protein-ligand complex. 'Hands on' wet laboratory validation is warranted.

Keyphrases

molecular docking
molecular dynamics simulations
high throughput
klebsiella pneumoniae
single cell
binding protein
small molecule