Work

In silico Exploration of Quinazolinone-incorporated-chalcones as EGFR inhibitors (T790M mutated) to Combat Lung Cancer

Year: 2024

Type: article

Abstract: The current research concentrates on the insilico exploration of quinazolinone-incorporated chalcones (42 ligands) as anti-lung-cancer agents by evaluating their ability to inhibit mutated EGFR (T790M mutation) by docking studies employing autodock 4. The observed free binding energies of the ligands were -45.44 KJ/mol to -34.64 KJ/mol and the observed inhibition constants range was 11.04 nM to 853.47 nM. In the docking studies, when compared with the reference EGFR TKIs (erlotinib, afatinib, and naquotinib), all the docked 42 ligands were found to have higher potency and the compound C19 was found as the most potent ligand (binding energy = -45.44 KJ/mol and inhibition constant = 11.04 nM). As per the Osiris property explorer prediction, ligand C6 was with the highest drug score (0.42) followed by ligand C9(0.35).

Source: Oriental Journal Of Chemistry

DOI: 10.13005/ojc/400521

Authors: Praveen Kumar Arora, Sushil Kumar, Sandeep Kumar Bansal, Tarun Virmani

Institutions: IFTM University, Amity 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

OpenAlex ID: W4404207412