DFT Method cobalt complex anti-tumor [Co (bpy) 2L] 3 + [Co (phen) 2L] 3 + (L = ip pip) structure-activity relationship.docVIP

 PAGE \* MERGEFORMAT 17 DFT Method cobalt complex anti-tumor [Co (bpy) 2L] 3 + [Co (phen) 2L] 3 + (L = ip pip) structure-activity relationship [Abstract] Objective of the series of anti-tumor cobalt complex [Co (bpy) 2L] 3 +, [Co (phen) 2L] 3 + (L = ip, pip) the geometric and electronic structure and the relationship between anti-tumor activity theory Calculation. method B3LYP/LanL2DZ level, by quantum chemical density functional theory (DFT) method calculations. Results insert a large area of the ligand and the HOMO and LUMO orbital with lower energy gap (L-H benefit The role of complexes with DNA, thereby increasing the antitumor activity of the complex. Conclusion The results can be complex for this type of anti-tumor molecular design and synthesis to provide a theoretical reference. [Key Words] density functional method, electronic structure, antitumor activity, cobalt complex Abstract: Objective Theoretical studies on the relationship between geometric structures, electronic structures and antitumor activities of a series of anticancer cobalt (III) complexes of [Co (bpy) 2L] 3 + and [Co (phen) 2L] 3 + (L = ip, pip) were carried out. Method The electronic structures and related properties of the two complexes were studied using the density functional theory (DFT) method at B3LYP / LanL2DZ level. Results The complexes with larger conjugative planar areas, lower energy differences L H between LUMOs and HOMOs were advantageous to improve their DNA binding affinities, thereby, increase the antitumor activities of complexes. Conclusion The structure activity relationship of this series of anticancer cobalt (III) complexes had been discussed. The calculation results could be useful as theoretical references for synthesis and design of the analogous antitumor complexes. Keywords:: density functional theory (DFT); electronic structures; antitumor activity; Cobalt (III) complexes Since 1969, cisplatin (DDP, cis-platinum dichloride ammonia was found to