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Two bis-hydrazone, H 4 L a and H 4 L b , have been synthesized from reaction of 5,5′-methylene-bis-salicylaldehyde with benzhydrazide and furan-2-carbohydrazide, respectively. New organotin(IV) complexes, (R 2 Sn) 2 L [L = L a : R = Me ( 1 ), Ph ( 2 ); L = L b : R = Me ( 3 ), Ph ( 4 )] have been synthesized by reaction of dihydrazone ligands with R 2 SnCl 2 (R = Me or Ph). The synthesized compounds have been investigated by elemental analysis and IR, 1 H NMR, and 119 Sn NMR spectroscopy. The structures of 1 and 2 have been also confirmed by X-ray crystallography. The results show that the dihydrazone acts as a tetrabasic ligand in the enolic form and is coordinated to two SnR 2 moieties via ONO donor domains by the imine nitrogen and phenolic and enolic oxygen atoms. All complexes are binuclear and the coordination number of both tin is five. The in vitro antibacterial activity of ligands and complexes has been evaluated against Gram-positive ( Bacillus subtilis and Staphylococcus aureus ) and Gram-negative ( Escherichia coli and Pseudomonas aeruginosa ) bacteria and compared with standard drugs. The synthesized compounds also have been investigated for the chromosomal and plasmid DNA cleavage activity. The complexes significantly inhibited bacterial growth, while none of compounds showed DNA cleavage activity. [ABSTRACT FROM AUTHOR]

• A novel series of quinazoline-pyrimidine derivatives (3a - 3i) linked to different aryl substitutions were designed and synthesized as promising anti-cancer candidates. • Compounds 3d and 3f were found to be the most active compounds against the SW480 cell line, with IC 50 = 1.1 and 8 μM, respectively. • Molecular docking, pharmacokinetic profiles, and DFT analysis were performed to investigate the interactions between ligands and EGFR targets and the drug-likeness of the synthesized compounds. • The result of MD simulation revealed that 3d ligand was stable in the active site of EGFR receptor and confirm docking study. A novel series of quinazoline-pyrimidine derivatives (3a - 3i) linked to different aryl substitutions were designed and synthesized as promising anti-cancer candidates. The Chemical structures of the new compounds were confirmed by IR, 1HNMR, 13CNMR, and Mass spectroscopy. Antiproliferative activities of all synthesized compounds were evaluated against MCF-7 and SW480 cell lines by the MTT method. The biological results exhibited IC 50 values in the range of 1.1 to 59.0 μM. Compounds 3d and 3f were found to be the most active compounds against the SW480 cell line, with IC 50 = 1.1 and 8 μM respectively. Furthermore, in silico analyses of the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiles of the synthesized compounds exhibited that our molecules have acceptable predictive ADMET features. The results of the docking studies were in line with biological outputs, Density functional theory (DFT) studied 3a and 3d 's reactivity descriptors at the B3LYP/6-31G** level of theory. HOMO, LUMO, and electrostatic surface potential energy were also examined. According to DFT calculations, compound 3d exhibits higher reactivity than compound 3a , which is consistent with the experimental observations. Molecular dynamic simulation of the potent synthetic compound (3d) and native ligand (Erlotinib) was performed to validate the docking study and also, RMSD, RMSF, total hydrogen bond, and clusters were analyzed. A novel series of quinazoline-pyrimidine derivatives (3a - 3i) were designed and synthesized as promising anti-cancer agents. The antiproliferative activity of all compounds was investigated against two cancerous cell lines (SW480 and MCF-7) by using an MTT assay. A docking study and MD simulation were performed to validate the biological outputs. Furthermore, in silico analysis of the ADME profile of compounds and DFT analysis was also investigated. [Display omitted] [ABSTRACT FROM AUTHOR]