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- W3202000693 startingPage "108936" @default.
- W3202000693 abstract "Two new self-adjustable acyclic diiminodipyrromethane Schiff‘s bases of composition [(Ph)(CH3)C(2,6-iPr2C6H3-N = CH-C4H2NH)2] (L1) and [(Ph)(CH3)C(Ph3C-N = CH-C4H2NH)2] (L2) their zinc complexes of chemical composition [Zn{(Ph)(CH3)C(2,6-iPr2C6H3-N = CH-C4H2N)(2,6-iPr2C6H3-N = CH-C4H2NH)}2] (1) and [ZnCl2{(Ph)(CH3)C(Ph3C-NH = CH-C4H2N)2}] (2) are screened for their biological activity such as in-vitro cytotoxicity, antibacterial and antifungal activity by using various cancer cell lines, bacterial and fungal strains respectively. Density Functional Theory (DFT) calculations are made to understand more insight of the self-adjustable coordination behavior of the both ligands (L1 and L2) and structural stability of the zinc complexes (1 and 2). The experimental biological importance of zinc complexes (1 and 2) further investigated by using molecular docking simulations with human breast cancer (2ING and 3PXC), cervical cancer (5J6R), and lung cancer (5WD6) protein strains. Molecular docking studies showed both zinc complexes have significant amount of hydrogen bonding interactions with binding energy from −6.80 to −8.20 kcal/mol (for1) and −8.30 to −10.30 kcal/mol (for 2). In addition to strong hydrogen bonding interactions, significant amount of non-covalent interactions such as pi-pi stacked, pi-piT-shaped, pi-alkyl, pi-cation, pi-anion, pi-sigma and pi-donor interactions have also been observed in the case of zinc complexes (1 and 2) which make them unique and useful anticancer agents." @default.
- W3202000693 created "2021-10-11" @default.
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- W3202000693 date "2021-11-01" @default.
- W3202000693 modified "2023-10-11" @default.
- W3202000693 title "Unprecedented biological evaluation of Zn(II) complexes supported by “Self-adjustable” acyclic diiminodipyrromethane Schiff’s bases: DFT, molecular docking; biological activity studies" @default.
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