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1,3-Bis-3-(4-chlorophenyl)-2,3-dihydroquinazolin-4(1H)-on-2-thioxopropane ( C ), a quinazoline derivative was synthesized and well-characterized in order to evaluate its potential to act as VEGFR-2 and Aurora kinase inhibitor.  1 H NMR, elemental analysis and FT-IR confirmed the structure of the synthesized compound ( C ). Since, VEGFR-2 plays a crucial role in angiogenesis, it is hence a significant pharmaceutical target for the development of anti-angiogenic agents. While on the other hand, AURKA is an enzyme that is believed to induce normal cell proliferation and is encoded with over-expression witnessed in various types of malignant cancers. The electrostatic potential and the molecular geometry of the conformers  1-3 , was demonstrated by DFT calculations. The results of which, revealed that the  syn  conformer  3  was the most stable. The molecular docking studies gave a brief insight about the binding of the conformer  3 , also suggesting its potential to act as dual inhibitor, that inhibits VEGFR-2 and Aurora kinase, thereby could play an important role in cancer inhibition.

polycyclic aromatic compounds

Synthesis, Docking and Density Functional Theory Approaches on 1,3-Bis-3-(4-Chlorophenyl)-2,3-Dihydroquinazolin-4(1H)-on-2-Thioxopropane toward the Discovery of Dual Kinase Inhibitor