Mononuclear coordination compounds containing a pyrazole-based ligand: Syntheses, magnetism and acetylcholinesterase inhibition assays

Dias, Isac M.; C.S., Henrique; Costa, Sabrina Corrêa da; Cardoso, Cristiane Martins; Cruz, Antonio Gerson Bernardo da; Santos, Claudio E.R.; Candela, Dalber R.S.; Soriano, S.; Marques, Marcelo Monteiro; Ferreira, Gláucio B.; Guedes, Guilherme P.

doi:10.1016/j.molstruc.2019.127564

Cited by 11 publications

(5 citation statements)

References 52 publications

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“…For instance, acetylcholinesterase (AChE) was inhibited by the tacrine (known drug) functionalized with a pyrazolyl pattern at the nano-molar concentration. In this regard, the utilization of pyrazole-based systems as novel drugs for AChE inhibition is particularly intriguing [ 41 ]. Cetin, A., and co-workers focused on pyrazole derivatives with the ultimate goal of inhibiting AChE.…”

Section: Inhibitionmentioning

confidence: 99%

A Review on Recent Approaches on Molecular Docking Studies of Novel Compounds Targeting Acetylcholinesterase in Alzheimer Disease

Peitzika

Pontiki

2023

Molecules

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Alzheimer’s disease (AD), a neurodegenerative brain disorder that affects millions of people worldwide, is characterized by memory loss and cognitive decline. Low levels of acetylcholine and abnormal levels of beta-amyloid, T protein aggregation, inflammation, and oxidative stress, have been associated with AD, and therefore, research has been oriented towards the cholinergic system and primarily on acetylcholinesterase (AChE) inhibitors. In this review, we are focusing on the discovery of AChE inhibitors using computer-based modeling and simulation techniques, covering the recent literature from 2018–2022. More specifically, the review discusses the structures of novel, potent acetylcholinesterase inhibitors and their binding mode to AChE, as well as the physicochemical requirements for the design of potential AChE inhibitors.

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Section: Inhibitionmentioning

confidence: 99%

A Review on Recent Approaches on Molecular Docking Studies of Novel Compounds Targeting Acetylcholinesterase in Alzheimer Disease

Peitzika

Pontiki

2023

Molecules

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“…Cell volumes were as follows: β = 1199.07(12) Å 3 ; α H 2 O = 1296.43(5) Å 3 ; α DCM = 1350.30(7) Å 3 ; α DMF = 1373.19(8) Å 3 ; α PX = 1389.00(9) Å 3 ; and α EB = 1469.2(3) Å 3 (Table S2). These cell volumes correspond to the relative molecular volume of each guest: H 2 O (2 × 18.4 Å 3 ); DCM (1 × 58 Å 3 ); DMF (1 × 72.3 Å 3 ); PX (1 × 110.2 Å 3 ); and EB (1 × 110.2 Å 3 ), as calculated by XSeed, except for H 2 O, which was calculated from the CSD. , Although PX and EB exhibit the same molecular volume, the shape of PX enabled a better fit than EB, which in turn required a larger pore volume. Short contact distances between guest molecules and pore walls were observed for α DMF ( d (O···H) = 2.516 Å), α H 2 O ( d (O···O) = 2.969 Å), α EB ( d (C–H···π) = 3.005 Å), α DCM ( d (O···H) = 2.294 Å), and α PX ( d (O···H) = 2.927 Å) (Table S3).…”

Section: Resultsmentioning

confidence: 99%

Structural Phase Transformations Induced by Guest Molecules in a Nickel-Based 2D Square Lattice Coordination Network

Nikolayenko

Darwish

et al. 2023

Chem. Mater.

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Herein, we report the crystal structure and guest binding properties of a new two-dimensional (2D) square lattice (sql) topology coordination network, sql-(azpy)(pdia)-Ni, which is comprised of two linker ligands with diazene (azo) moieties, (E)-1,2-di(pyridin-4-yl)diazene(azpy) and (E)-5-(phenyldiazenyl)isophthallate(pdia). sql-(azpy)(pdia)-Ni underwent guest-induced switching between a closed (nonporous) β phase and several open (porous) α phases, but unlike the clay-like layer expansion to distinct phases previously reported in switching sql networks, a continuum of phases was formed. In effect, sql-(azpy)(pdia)-Ni exhibited elastic-like properties induced by adaptive guest binding. Single-crystal X-ray diffraction (SCXRD) studies of the α phases revealed that the structural transformations were enabled by the pendant phenyldiazenyl moiety on the pdia2– ligand. This moiety functioned as a type of hinge to enable parallel slippage of layers and interlayer expansion for the following guests: N,N-dimethylformamide, water, dichloromethane, para-xylene, and ethylbenzene. The slippage angle (interplanar distances) ranged from 54.133° (4.442 Å) in the β phase to 69.497° (5.492 Å) in the ethylbenzene-included phase. Insight into the accompanying phase transformations was also gained from variable temperature powder XRD studies. Dynamic water vapor sorption studies revealed a stepped isotherm with little hysteresis that was reversible for at least 100 cycles. The isotherm step occurred at ca. 50% relative humidity (RH), the optimal RH value for humidity control.

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“…[33]. In a similar way, pyrazole ligand complexes, with their diverse structural configurations, exhibit significant efficacy and versatility across various fields, including medicine, catalysis, separations, bio-mimetic chemistry, optics, magnetism, and luminescence [34][35][36][37]. Pyrazole complexes, exhibiting diverse pharmacological activities including antifungal [38,39], antibacterial [40], and anticancer properties, have been identified as pivotal contributors in the development of innovative drugs [41][42][43][44].…”

Section: Introductionmentioning

confidence: 99%

Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies

Boro,

Baishya,

Frontera

et al. 2024

Crystals

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Two new coordination compounds comprising Mn(II) and Cu(II) viz. [Mn(bz)2(Hdmpz)2(H2O)] (1) and [Cu(crot)2(Hdmpz)2] (2) (where, bz = benzoate; crot = crotonate; Hdmpz = 3, 5-dimethyl pyrazole) were synthesized and characterized. The characterization involved a single crystal X-ray diffraction technique, FT-IR spectroscopy, electronic spectroscopy, TGA, and elemental analyses. Compounds 1 and 2 crystallize as mononuclear entities of Hdmpz with penta-coordinated Mn(II) and hexa-coordinated Cu(II), respectively. These complexes exhibit distorted trigonal bipyramidal and distorted octahedral geometries, respectively. A crystal structure analysis of compound 1 elucidates the existence of C–H⋯π and π-stacking interactions alongside O–H⋯O, N–H⋯O, and C–H⋯O H-bonding interactions contributing to the stabilization of the compound’s layered assembly. Similarly, in compound 2, the crystal structure stability is attributed to the presence of hydrogen bonding in conjugation with π-stacking interactions. We conducted theoretical investigations to analyze π⋯π, H-bonding, and antiparallel CH···π non-covalent interactions observed in compounds 1 and 2. DFT calculations were performed to find out the strength of these interactions energetically. Moreover, QTAIM and non-covalent interaction (NCI) plot index theoretical tools were employed to characterize them and evaluate the contribution of the H-bonds.

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Mononuclear coordination compounds containing a pyrazole-based ligand: Syntheses, magnetism and acetylcholinesterase inhibition assays

Cited by 11 publications

References 52 publications

A Review on Recent Approaches on Molecular Docking Studies of Novel Compounds Targeting Acetylcholinesterase in Alzheimer Disease

A Review on Recent Approaches on Molecular Docking Studies of Novel Compounds Targeting Acetylcholinesterase in Alzheimer Disease

Structural Phase Transformations Induced by Guest Molecules in a Nickel-Based 2D Square Lattice Coordination Network

Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies

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