Energetically significant unconventional π-π contacts involving fumarate in a novel coordination polymer of Zn(II): In-vitro anticancer evaluation and theoretical studies

Structural topologies involving energetically significant antiparallel π-stacking and unconventional N(nitrile)⋯π(fumarate) contacts in dinuclear Zn(ii) and polymeric Mn(ii) compounds: antiproliferative evaluation and theoretical studies

“…The IC 50 values of the polymeric Ni( ii ) 52 and Mn( ii ) (compound 2 ) compounds in DL cancer cell lines are found to be 65.21 and 23.75 μM, respectively. The average Zn–O bond distance (1.92 Å) in the Zn( ii ) polymer 79 is comparatively smaller than the average M–O [M = Ni( ii ) 52 (2.03 Å) and M = Mn( ii ) (2.11 Å) for compound 2 ] bond distances of the other two compounds. As a consequence, the comparatively higher +ve charge of the M( ii ) centre can be correlated with the higher cytotoxic behavior of the reported polymeric Zn( ii ) compound.…”

“…52,79 It has been well established that the metal centers, size of metal ions, ancillary ligands and the binding affinity with the target receptor proteins play essential roles in the anticancer activities of metal–organic compounds. 80 Comparative analysis of these fumarato bridged compounds reveals that the reported Zn( ii ) coordination polymer 79 viz. {[Zn 2 (μ-fum) 2 (Hdmpz) 4 ]·3H 2 O} n (where, fum = fumarate and Hdmpz = 3,5-dimethylpyrazole) showed relatively better cytotoxicity in DL cancer cell lines with an IC 50 value of 19.21 μM.…”

“…78 Our research group has recently explored similar in vitro anticancer activities of fumarato bridged Ni(II) and Zn(II) coordination polymers considering cell cytotoxicity and apoptosis. 52,79 It has been well established that the metal centers, size of metal ions, ancillary ligands and the binding affinity with the target receptor proteins play essential roles in the anticancer activities of metal-organic compounds. 80 Comparative analysis of these fumarato bridged compounds reveals that the reported Zn(II) coordination polymer 79 52 (2.03 Å) and M = Mn(II) (2.11 Å) for compound 2] bond distances of the other two compounds.…”

“…52,79 It has been well established that the metal centers, size of metal ions, ancillary ligands and the binding affinity with the target receptor proteins play essential roles in the anticancer activities of metal-organic compounds. 80 Comparative analysis of these fumarato bridged compounds reveals that the reported Zn(II) coordination polymer 79 52 (2.03 Å) and M = Mn(II) (2.11 Å) for compound 2] bond distances of the other two compounds. As a consequence, the comparatively higher +ve charge of the M(II) centre can be correlated with the higher cytotoxic behavior of the reported polymeric Zn(II) compound.…”

Solvent-driven structural topologies in phenanthroline-based co-crystals of Zn(ii) involving fascinating infinite chair-like {[(bzH)4Cl2]2−}nassemblies and unconventional layered infinite {bz-H2O-Cl}nanion-water clusters: antiproliferative evaluation and theoretical studies

“…The corresponding C-HÁ Á Áp angle is found to be 142.31, which indicates the significance of the interaction. 43 These p-stacked dimers have been further explored theoretically using DFT calculations and NCI plot computational tools (vide infra).…”