Synthesis, Cytotoxicity and Molecular Docking Studies of Chalcone Incorporated 1,2,3-Triazol-1,3,5-Triazin-Quinazoline as Anti-Cancer Agents

•We have designed and prepared a new series of differently substituted chalcone derivatives of 1,2,3-triazol-1,3,5-triazin-quinazoline (13a-j).•All the compounds 13a-j were investigated for their preliminary anticancer profile against PC3 (prostate cancer), A549 (lung cancer), MCF-7 (breast cancer), and DU-145 (prostate cancer) human cancer cell lines by using of MTT assay was expressed as IC50 µM values.•Most of the target compounds 13a-j demonstrated moderate to excellent activities compared with positive control.•Among them, compounds 13a, 13b, 13c, 13d, 13f, and 13g exhibited more potent activity. Which, one compound 13a displayed the highest ant cancerous activities on four different cell lines•Out of all the compounds, specifically 13a compound exhibits good cytotoxicity values in four different cell lines with IC50 values of 0.0071 µM, 0.0094 µM, 0.0083 µM and 0.086 µM respectively. We conclude that 13a displayed good anti-cancerous activity among all the compounds (13b-j)•Molecular docking was performed between the compound 13a, into the crystal structure of the tubulin complex with PDB ID: 1SA0 using Maestro 8.5 (Schrodingers LLC, installed in RHEL 5.0 platform. Maestro 10.1) in order to predict the binding interactions between the active site of the tubulin complex•With these results, we conclusively validated the selected structural analogues can act as potential anti-cancerous agents