Pharmacokinetic profiling of quinazoline-4(3H)-one analogs as EGFR inhibitors: 3D-QSAR modeling, molecular docking studies and the design of therapeutic agents.

ABSTRACT:

Objectives

Breast tumor is ranked as the most common tumor type identified among women globally with over 1.7 million cases annually, representing 11.9% of the total number of cancer cases. Approved anti-breast tumor drugs exhibit several side effects and some patients develop resistance during the early treatment stage. This study aimed to use an in-silico approach to identify and design potential therapeutic agents.

Methods

Robust 3D-QSAR models were developed using quinazoline-4(3H)-one analogs as EGFR inhibitors. The best model was then selected based on statistical parameters and was subsequently used to design more potent therapeutic agents. Molecular docking simulation was executed using the data set and the designed compounds to identify lead compounds which were fur

SUBMITTER: Abdullahi SH 

PROVIDER: S-EPMC10027554 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature