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Structure-activity-relationships study of 2-thienyl-4-furyl-6-aryl pyridine skeleton as anti-cancer drugs by DFT method

Mina Haghdadi, Fatemeh Saeidi Kenary, Hassan Ghasemnezhad Basra

The structure-activity-relationships (SAR) were studied on two series of 2- (thienyl-2-yl or 3-yl)-4-furyl-6-aryl pyridine derivatives as anti-cancer drugs byDFTmethod atB3LYP/6-31G* level of theory.The structural and electronic properties of these compounds such asHOMO, LUMO, electronic energies, were calculated to gain insight about their role inmodulating the anticancer activity. SAR study revealed thatwhen CH3 or Cl is present in para-position of phenyl ring, enhanced biological activity. Also, the structures of4-(5- chlorofuran-2-yl)-2-(thiophen-3yl) and 4-(5-chlorofuran-2-yl)-2-(thieophen- 2-yl)moietieswere important for cytotoxic effect. Finally,HOMOand LUMO energy values show clue about the biological activity profile of these compounds.