Quinazoline Based HSP90 Inhibitors: Synthesis, Modeling Study and ADME Calculations Towards Breast Cancer Targeting.

•A new series of thioquinazolinones derivatives was designed and synthesized as HSP90 inhibitors.•Antiproliferative activity against MCF-7, HCT-116 and Hela cell lines showed compounds 5a, 5d and 9h were the most potent HSP90 inhibitors.•Effect of compounds 5a, 5d and 9h on Her2 and HSP70 was evaluated.•Molecular modeling for the most potent HSP90 inhibitors 5a, 5d and 9h was conducted.•Targeting breast cancer, compound 5d induced apoptosis and showed cell cycle arrest at G2/M phase.