FLUBENDAZOLE PD (II) COMPLEXES: STRUCTURAL STUDIES, CYTOTOXICITY, AND QUANTUM CHEMICAL CALCULATIONS

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MANSOUR AHMED M.; EL BAKRY ESLAM M.; ABDEL GHANI NOUR T.

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Journal Paper

Paper Information

Journal: JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS) Year:2016 | Volume:13 | Issue:8 Page(s): 0-0

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Title

FLUBENDAZOLE PD (II) COMPLEXES: STRUCTURAL STUDIES, CYTOTOXICITY, AND QUANTUM CHEMICAL CALCULATIONS

Author(s)

MANSOUR AHMED M. | EL BAKRY ESLAM M. | ABDEL GHANI NOUR T. | Issue Writer Certificate

Keywords

FLUBENDAZOLE DFT BIOLOGICAL ACTIVITYNMRNBOB3LYP

Abstract

[Pd (FLU)2X2].yH2O.zCH3OH (FLU = flubendazole; X = Cl (1), y = 0, z = 0; X = Br (2), NO3(3), y = 2, z = 0; X = SCN (4), y = 2, z = 3) were synthesized as potential anticancer complexes, and their structures were elucidated using elemental analysis, TG/DTA, IR, 1H NMR, UV–vis., and conductivity measurements. FLU interacts with Pd (II) ions as a neutral unidentate ligand via the pyridine-type nitrogen of the benzimidazole ring. Geometry optimization, molecular electrostatic potential maps and natural bond orbital analysis were performed by DFT/B3LYP method. FLU, in comparison to its complexes, was screened for its antibacterial and cytotoxic activity. Complexes 1–4 possess strong anticancer activity with IC50 values (4.13–3.68 mg ml-1) compared with 3.57 mg ml-1 reported for cis-platin. The cytotoxicity was shown to be affected by the nature of the anion, where the sequence is 3 > 2 > 4 > 1 in case of MCF7 cell line. Structural-activity relationships suggested that EHOMO, energy gap and dipole moment were the most significant descriptors for the correlation with the antitumor activity.

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APA: Copy

MANSOUR, AHMED M., EL BAKRY, ESLAM M., & ABDEL GHANI, NOUR T.. (2016). FLUBENDAZOLE PD (II) COMPLEXES: STRUCTURAL STUDIES, CYTOTOXICITY, AND QUANTUM CHEMICAL CALCULATIONS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 13(8), 0-0. SID. https://sid.ir/paper/283204/en

Vancouver: Copy

MANSOUR AHMED M., EL BAKRY ESLAM M., ABDEL GHANI NOUR T.. FLUBENDAZOLE PD (II) COMPLEXES: STRUCTURAL STUDIES, CYTOTOXICITY, AND QUANTUM CHEMICAL CALCULATIONS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2016;13(8):0-0. Available from: https://sid.ir/paper/283204/en

IEEE: Copy

AHMED M. MANSOUR, ESLAM M. EL BAKRY, and NOUR T. ABDEL GHANI, “FLUBENDAZOLE PD (II) COMPLEXES: STRUCTURAL STUDIES, CYTOTOXICITY, AND QUANTUM CHEMICAL CALCULATIONS,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 13, no. 8, pp. 0–0, 2016, [Online]. Available: https://sid.ir/paper/283204/en

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