biostudies-literatureUnknown29(12)Ahmad Mir SHeterocyclic molecules are well-known drugs against various diseases including cancer. Many tyrosine kinase inhibitors including erlotinib, osimertinib, and sunitinib were developed and approved but caused adverse effects among treated patients. Which prevents them from being used as cancer therapeutics. In this study, we strategically developed heterocyclic thiazolo-[2,3-b]quinazolinone derivatives by an organic synthesis approach. These synthesized molecules were assessed against the epidermal growth factor receptor tyrosine kinase domain (EGFR-TKD) by in silico methods. Molecular docking simulations unravel derivative 17 showed better binding energy scores and followed Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties. The binding affinity displayed by synSaudi journal of biological scienceshttps://www.ebi.ac.uk/biostudies/studies/S-EPMC9646979biostudies-literatureStructural insights into conformational stability and binding of thiazolo-[2,3-b] quinazolinone derivatives with EGFR-TKD and in-vitro studyPMC9646979Nayak Bbaitharu IKumar Behera AAhmad Mir SKumar Meher RKumar Raval MParamita Mohanta PfalseStructural insights into conformational stability and binding of thiazolo-[2,3-b] quinazolinone derivatives with EGFR-TKD and in-vitro studyHeterocyclic molecules are well-known drugs against various diseases including cancer. Many tyrosine kinase inhibitors including erlotinib, osimertinib, and sunitinib were developed and approved but caused adverse effects among treated patients. Which prevents them from being used as cancer therapeutics. In this study, we strategically developed heterocyclic thiazolo-[2,3-b]quinazolinone derivatives by an organic synthesis approach. These synthesized molecules were assessed against the epidermal growth factor receptor tyrosine kinase domain (EGFR-TKD) by in silico methods. Molecular docking simulations unravel derivative 17 showed better binding energy scores and followed Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties. The binding affinity displayed by syn2022-01-01T00:00:00Z2022 Oct2025-04-05T12:31:09.055Z2024-11-20T20:07:12.823ZS-EPMC9646979