Work

Identification of 2-(piperazine _1_yl) _H_benzo[d] imidazole derivatives as a potent EGFR inhibitor by Virtual Screening and Molecular Dynamic Simulation

Year: 2026

Type: article

Abstract: 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 -benzo[d]imidazole 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.

Source: Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :

DOI: 10.33435/tcandtc.1632516

Authors: Samer Jasim, Amani Amer Tawfeeq, Wathiq Al-hachami, Monther Faisal

Institutions: Imam Ja’afar Al-Sadiq University, Mustansiriyah University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: diamond

Funder: Mustansiriyah University