Unconventional DNA-relevant π-stacked hydrogen bonded arrays involving supramolecular guest benzoate dimers and cooperative anion–π/π–π/π–anion contacts in coordination compounds of Co(ii) and Zn(ii) phenanthroline: experimental and theoretical studies. (3rd March 2020)

• Record Type: Journal Article
• Authors: Bhattacharyya, Manjit K.; Saha, Utpal; Dutta, Debajit; Frontera, Antonio; Verma, Akalesh K.; Sharma, Pranay; Das, Amal
• Is Part Of: New journal of chemistry. Volume 44:Number 11(2020)
• Page Start: 4504
• Page End: 4518
• Publication Date: 2020-03-03
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/c9nj05727g
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : Antiproliferative evaluation and supramolecular assemblies of Co(ii ) and Zn(ii ) coordination compounds involving cooperative anion–π and unconventional DNA-relevant π-stacked hydrogen bonded arrays. Abstract : Two new coordination compounds, viz., [Co(phen)(bz)(H2 O)3 ]·bz (1 ) and [Zn(phen)2 (H2 O)Cl]·Cl·bzH·2H2 O (2 ) (phen = 1, 10-phenanthroline, bz = benzoate, bzH = benzoic acid) were synthesized from purely aqueous media, and characterized using elemental analysis, spectroscopic (IR, UV-Vis-NIR) and single crystal X-ray diffraction techniques. In the crystal structures of 1 and 2, supramolecular networks have been built involving the association of O–H⋯O, C–H⋯O, and π–π stacking interactions. The enclathration of the guest bzH molecule in the host monomers of Zn(ii ) brings rigidity to the structure of compound 2 . Theoretical investigations have been carried out to rationalize interesting supramolecular assemblies that include cooperative anion–π/π–π/π–anion in 1 and DNA-relevant HB-array⋯π/π–π/π–HB-array interactions in 2, which have been characterized using NCI plots and Bader's theory of "atoms-in-molecules". The complexes significantly inhibit cell viability by inducing apoptotic cell death in a Dalton's lymphoma (DL) cell line with negligible cytotoxicity in normal cells. A molecular docking study and pharmacophore features reveal that compounds 1 and 2 interact and are accommodated well in the active site of anti-apoptotic proteins. Antimicrobial studies against a few pathogenic organisms suggest that the compounds are active against Gram-positive and Gram-negative bacteria and have relatively better antibacterial activity in comparison to phen.