Molecular dynamics guided insights for the inhibition of hydrolase. An approach towards rational design of inhibitors for lung cancer

Venkatesh Kamath, Babli Khatun, Aravinda Pai

Research output: Contribution to journalArticlepeer-review

Abstract

SUMMARY. In the present research work, a series of novel analogues of crizotinib were designed in antici-pation for their inhibitory potential against lung cancer. In continuation to this study, two analogues namely CF-4 and CF-12 were chosen for molecular dynamic simulation. The selection criteria was based on their respective docking scores against the target MutT homolog (MTH1) a hydrolase class of target with PDB code 4C9W reported in our previous publications. Results of MD simulations suggested significant RMSD value of 4C9W backbone for CF-4 and CF-12 found to be 1.75 and 2.4 Å, respectively. Fur-ther, analysis of Protein-ligand 3D interaction diagrams of CF-4 and CF-12 complexes revealed that all the noteworthy interaction detected by IFD-XP docking pose were also detected during MD analysis. The insights from these findings could be used for further lead optimization to develop the potential hydrolase inhibitors against lung cancer.

Original languageEnglish
Pages (from-to)2498-2501
Number of pages4
JournalLatin American Journal of Pharmacy
Volume39
Issue number12
Publication statusPublished - 2020

All Science Journal Classification (ASJC) codes

  • Pharmaceutical Science
  • Drug Discovery

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