Unconventional formation of a 1D-chain of H-bonded water molecules in bipyridine-based supramolecular hexameric hosts of isostructural coordination compounds of Co(II) and Zn(II): Antiproliferative evaluation and theoretical studies

Chetry, Sanjib; Sharma, P.; Frontera, Antonio; Dutta, Debajit; Verma, Akalesh Kumar; Bhattacharyya, Manjit K.

doi:10.1016/j.poly.2020.114809

Cited by 24 publications

(8 citation statements)

References 125 publications

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“…The intermolecular interactions between the common template of the synthesized compound and anti-apoptotic target proteins (BCL-2 (PDB: 2O22), BCL-XL (PDB: 1R2D), and MCL-1 (PDB: 6QGD) were studied using Molegro Virtual Docker (Trial MVD 2010.4.0) software for Windows. The docking run was carried out using a GRID of 15 Å in radius and 0.30 in resolution with a number of runs of 10, maximum interactions of 1500, a maximum population size of 50, maximum steps of 300, a neighbor distance factor of 1.00, and a maximum number of poses returned of 5 . After molecular docking, the protein–ligand complex was further analyzed and visualized by Chimera software () and BIOVIA Discovery Studio Visualization ().…”

Section: Methodsmentioning

confidence: 99%

“…The docking run was carried out using a GRID of 15 Å in radius and 0.30 in resolution with a number of runs of 10, maximum interactions of 1500, a maximum population size of 50, maximum steps of 300, a neighbor distance factor of 1.00, and a maximum number of poses returned of 5. 36 After molecular docking, the protein−ligand complex was further analyzed and visualized by Chimera software (https://www.cgl.ucsf.edu/chimera/) and BIOVIA Discovery Studio Visualization (https://www. 3dsbiovia.com/products/collaborative-science/bioviadiscovery-studio/).…”

Section: Synthesis Of a Separablementioning

confidence: 99%

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Osmium Arene Germyl, Stannyl, Germanate, and Stannate Complexes as Anticancer Agents

et al. 2021

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Herein, we describe the synthesis, full spectroscopic characterization, DFT (density functional theory) calculations, and single-crystal X-ray diffraction analyses of a series of osmium arene σ-germyl, germanate, σ-stannyl, and stannate complexes, along with their cytotoxic (anticancer) investigations. The known dimer complexes [OsCl2(η6-C6H6)]2 (1) and [OsCl2(η6-p-cymene)]2 (2) were reacted with PPh3 to form the known mononuclear complex [OsCl2(η6-p-cymene)(PPh3)] (3) and the new complex [OsCl2(η6-C6H6)(PPh3)] (6); complex 3 was reacted with GeCl2·(dioxane) and SnCl2 to afford, by insertion into the Os–Cl bond, the neutral σ-germyl and stannyl complexes [OsCl(η6-p-cymene)(PPh3)(GeCl3)] (7) and [OsCl(η6-p-cymene)(PPh3)(SnCl3)] (11), respectively, as a mixture of enantiomers. Similarly, the reaction of complex 6 with GeCl2·(dioxane) afforded [OsCl(η6-C6H6)(PPh3)(GeCl3)] (9). Complex 2, upon reaction with 1,1-bis(diphenylphosphino)methane (dppm), formed a mixture of [OsCl2(η6-p-cymene)(κ1-dppm)] (4) and [Os(η6-p-cymene)(κ2-dppm)Cl]+Cl– (5) when prepared in acetonitrile and a mixture of 4 and the dinuclear complex [[OsCl2(η6-p-cymene)]2(μ-dppm)] (0) when prepared in dichloromethane. By utilizing either isolated 4 or a mixture of 4 and 5, the synthesis of κ2-dppm germanate and stannate salts, [OsCl(η6-p-cymene)(κ2-dppm)]+GeCl3 – (8) and [OsCl(η6-p-cymene)(κ2-dppm)]+SnCl3 – (10), were accomplished via halide-abstracting reactions with GeCl2·(dioxane) or SnCl2, respectively. All resulting complexes were characterized by means of multinuclear NMR, FT-IR, ESI-MS, and UV/Vis spectroscopy. X-ray diffraction analyses of 4, 8, 9, 10, and 11 were performed and are reported. DFT studies (B3LYP, basis set LANL2DZ for Os, and def2-TZVPP for Sn, Ge, Cl, P, C, and H) were performed on complex 9 and the benzene analogue of complex 11, 11–benzene, to evaluate the structural changes and the effects on the frontier molecular orbitals arising from the substitution of Ge for Sn. Finally, complexes 3 and 7–11 were investigated for potential anticancer activities considering cell cytotoxicity and apoptosis assays against Dalton’s lymphoma (DL) and Ehrlich ascites carcinoma (EAC) malignant cancer cell lines. The complexes were also tested against healthy peripheral blood mononuclear cells (PBMCs). All cell lines were also treated with the reference drug cisplatin to draw a comparison with the results obtained from the reported complexes. The study was further corroborated with in silico molecular interaction simulations and a pharmacokinetic study.

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Section: Methodsmentioning

confidence: 99%

Section: Synthesis Of a Separablementioning

confidence: 99%

Osmium Arene Germyl, Stannyl, Germanate, and Stannate Complexes as Anticancer Agents

et al. 2021

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“…45 The docking parameters were run considering a GRID of 15 Å in radius and 0.30 in resolution with the number of runs: 10 runs; maximum interactions: 1500; maximum population size: 50; maximum steps: 300; neighbour distance factor: 1.00; maximum number of poses returned: 5. 46 The best docking pose (protein-ligand complexes) was further analyzed and visualized using Chimera software (https://www.cgl.ucsf. edu/chimera/) and Discovery Studio Visualization BIOVIA (https://www.3dsbiovia.com/products/collaborative-science/ biovia-discovery-studio/).…”

Section: Molecular Docking Simulationmentioning

confidence: 99%

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

et al. 2022

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“…53 The docking parameters were executed considering GRID of 13 Å radius and 0.35 resolution with a number of runs: 10 runs; maximum interactions: 1500; maximum population size: 50; maximum steps: 300; neighbour distance factor: 1.00; the maximum number of poses returned: 5. 54 To evaluate and visualize the optimum docking poses and their interactions, Chimera (https://www.cgl.ucsf.edu/chimera/) and Discovery Studio Visualization BIOVIA (https://www.3dsbiovia. com/products/collaborative-science/biovia-discovery-studio/) software were used.…”

Section: Molecular Docking Simulationmentioning

confidence: 99%

Fumarato and phthalato bridged dinuclear metal–organic Cu(ii) and Mn(ii) compounds involving infinite fumarate–water assemblies and unusual structure-guiding H-bonded synthons: antiproliferative evaluation and theoretical studies

et al. 2022

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Unconventional formation of a 1D-chain of H-bonded water molecules in bipyridine-based supramolecular hexameric hosts of isostructural coordination compounds of Co(II) and Zn(II): Antiproliferative evaluation and theoretical studies

Cited by 24 publications

References 125 publications

Osmium Arene Germyl, Stannyl, Germanate, and Stannate Complexes as Anticancer Agents

Osmium Arene Germyl, Stannyl, Germanate, and Stannate Complexes as Anticancer Agents

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

Fumarato and phthalato bridged dinuclear metal–organic Cu(ii) and Mn(ii) compounds involving infinite fumarate–water assemblies and unusual structure-guiding H-bonded synthons: antiproliferative evaluation and theoretical studies

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