Identification of 2- (piperazine ₁ᵧl) Hbenzod imidazole derivatives as a potent EGFR inhibitor by Virtual Screening and Molecular Dynamic Simulation

Cancer remains to be among the major health issues in the global context, and safe and more efficient treatment is sought to be identified. EGFR, or Epidermal Growth Factor Receptor, is a promising target of one of the strategies aimed at the survival and growth of cancer cells. We have investigated, in this study, a set of more recently designed 2-(piperazin -1-yl)- 1H -benzodimidazole derivatives through computer-based methods to determine their potential as EGFR inhibitors. The stability of the most promising complex was tested by the molecular dynamics simulation after molecular docking was used to predict the binding affinity of these compounds to EGFR. Other drug-like characteristics that were also looked at include absorption, bioavailability, and chemical suitability. Out of the tested compounds, one of them specifically the compound marked as A4 was interesting as it demonstrated high binding affinity, desirable pharmacokinetic properties, and a stable interaction with EGFR. The above findings indicate that compound A4 is a promising anti-cancer drug to be developed further. To establish its potential, additional laboratory tests are suggested.