ligand molecule
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Olga Yu. Vassilyeva ◽  
Elena A. Buvaylo ◽  
Vladimir N. Kokozay ◽  
Sergey L. Studzinsky ◽  
Brian W. Skelton ◽  

The new molecular nickel(II) complex, namely, {4-bromo-2-[({N′-[(2-oxidobenzylidene)amino]carbamimidoyl}imino)methyl]phenolato}nickel(II) N,N-dimethylformamide solvate monohydrate, [Ni(C15H11BrN4O2)]·C3H7NO·H2O, (I), crystallizes in the triclinic space group P\overline{1} with one molecule per asymmetric unit. The guanidine ligand is a product of Schiff base condensation between aminoguanidine, salicylaldehyde and 5-bromosalicylaldehyde templated by Ni2+ ions. The chelating ligand molecule is deprotonated at the phenol O atoms and coordinates the metal centre through the two azomethine N and two phenolate O atoms in a cis-NiN2O2 square-planar configuration [average(Ni—N/O) = 1.8489 Å, cis angles in the range 83.08 (5)–95.35 (5)°, trans angles of 177.80 (5) and 178.29 (5)°]. The complex molecule adopts an almost planar conformation. In the crystal, a complicated hydrogen-bonded network is formed through N—H...N/O and O—H...O intermolecular interactions. Complex (I) was also characterized by FT–IR and 1H NMR spectroscopy. It undergoes an NiII ↔ NiIII redox reaction at E 1/2 = +0.295 V (vs Ag/AgCl) in methanol solution. In a thin film with a free surface, complex (I) shows a fast photoelectric response upon exposure to visible light with a maximum photovoltage of ∼178 mV.

2021 ◽  
pp. 14-21

The aim of this work is to study the effect of the nature of electron-donor and electron-withdrawing substituents in the molecules of heterocyclic ligands, the nature of acidoligands and transition metal ions on the properties of the synthesized coordination compounds. A method for the synthesis of new complex compounds of Mn (II), Cо (II), Cu (II) and Zn with 5-amino-2-mercaptobenzimidazole has been developed and the composition and structure of the synthesized complex compounds have been studied using modern physicochemical methods, such as elemental, thermogravimetric, X-ray phase analysis and IR spectroscopy. Coordination competing donor centers, electronic and geometric structures of the ligand molecule were studied using quantum-chemical calculations in the Gaussian09 LanL2DZ software package. It was shown that during the formation of a metal complex, the ligand 5-amino-2-mercaptobenzimidazole is coordinated through the localized nitrogen atom of the imidazole ring.

Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 6873
Elżbieta Łastawiecka ◽  
Adam Włodarczyk ◽  
Anna E. Kozioł ◽  
Hanna Małuszyńska ◽  
Kazimierz Michał Pietrusiewicz

The resolution of racemic 1-phenylphosphin-2-en-4-one 1-oxide (2), was achieved through the fractional crystallization of its diastereomeric complexes with (4R,5R)-(−)-2,2-dimethyl -α,α,α′,α′-tetraphenyl-dioxolan-4,5-dimethanol (R,R-TADDOL) followed by the liberation of the individual enantiomers of 2 by flash chromatography on silica gel columns. The resolution process furnished the two enantiomers of 2 of 99.1 and 99.9% e.e. at isolated yields of 62 and 59% (counted for the single enantiomer), respectively. The absolute configurations of the two enantiomers were established by means of X-ray crystallography of their diastereomerically pure complexes, i.e., (R)-2•R,R)-TADDOL and (S)-2•(R,R)-TADDOL. The structural analysis revealed that in the (R)-2•(R,R)-TADDOL complex, the P-phenyl substituent occupied a pseudoequatorial position, whereas in (S)-2•(R,R)-TADDOL, it appeared in both the pseudoequatorial and the pseudoaxial positions in four symmetrically independent molecules. Concurrent conformational changes of the TADDOL molecules were best described by the observed changes of a pseudo-torsional CO...OC angle that could be considered as a possible measure of TADDOL conformation in its receptor–ligand complexes. The structural analysis of the (R,R)-TADDOL molecule revealed that efficiency of this compound for use as an effective resolving factor comes from its ability to flexibly fit its structure to both enantiomers of a ligand molecule, producing a rare case of resolution for both pure enantiomers with one chiral separating agent. The resolved (R)-2 was used to assign the absolute configuration of a recently described (−)-1-phenylphosphin-2-en-4-one 1-sulfide by chemical correlation. In addition, an attempted stereoretentive reduction of (R)-2 by PhSiH3 at 60 °C revealed an unexpectedly low barrier for P-inversion in 1-phenylphosphin-2-en-4-one.

2021 ◽  
Vol 18 (2) ◽  
pp. 413-421
Sounok Sengupta ◽  
Ratul Bhowmik ◽  
Satarupa Acharjee ◽  
Suchandra Sen

The main objective of this present study was to analyze the anti-inflammatory activity of the compound 1- 3- [3-(substituted phenyl) prop-2-enoyl) phenyl thiourea against inflammation receptors Secretory Phospholipase A2 (sPLA2-X), Cyclooxygenase-2 (COX-2), Interleukin-1 Receptor-associated Kinase 4 (IRAK4), Tumor Necrosis Factor (TNF-alpha) and Inducible Nitric Oxide Synthase 4 using various in-silico techniques. The 3D structures of the receptors were retrieved from Protein Data Bank in PDB format. The ligand molecule was sketched in Chemdraw Ultra v 10.0. The proteins and the ligand molecule were then individually prepared for docking using AutoDock Tools. Docking was performed using AutoDock Vina. Swiss-ADME and Pre-ADMET web servers were used for ADME, drug-likeness, and toxicity analysis. The receptor showing the best binding affinity with our ligand molecule was further analyzed via Molecular Dynamics (MD) Simulations using iMODS web server. The docking results revealed that our ligand molecule showed the best binding affinity with receptor sPLA2-X. The ADME analysis results of our ligand molecule were also good. MD Simulations study showed good results with our ligand- sPLA2-X receptor docked complex. This study revealed that our ligand molecule is a significant inhibitor sPLA2-X and can be further used as a potential therapy against inflammatory disorders.

Inorganics ◽  
2021 ◽  
Vol 9 (9) ◽  
pp. 66
Gurunath Sahu ◽  
Edward R. T. Tiekink ◽  
Rupam Dinda

Two new oxidovanadium(V) complexes, (HNEt3)[VVO2L] (1) and [(VVOL)2μ-O] (2), have been synthesized using a tridentate Schiff base ligand H2L [where H2L = 4-((E)-(2-hydroxy-5-nitrophenylimino)methyl)benzene-1,3-diol] and VO(acac)2 as starting metal precursor. The ligand and corresponding metal complexes are characterized by physicochemical (elemental analysis), spectroscopic (FT-IR, UV–Vis, and NMR), and spectrometric (ESI–MS) methods. X-ray crystallographic analysis indicates the anion in salt 1 features a distorted square-pyramidal geometry for the vanadium(V) center defined by imine-N, two phenoxide-O, and two oxido-O atoms. The interaction of the compounds with CT–DNA was studied through UV–Vis absorption titration and circular dichroism methods. The results indicated that complexes showed enhanced binding affinity towards DNA compared to the ligand molecule. Finally, the in vitro cytotoxicity studies of H2L, 1, and 2 were evaluated against colon cancer (HT-29) and mouse embryonic fibroblast (NIH-3T3) cell lines by MTT assay. The results demonstrated that the compounds manifested a cytotoxic potential comparable with clinically referred drugs and caused cell death by apoptosis.

2021 ◽  
Vol 22 (1) ◽  
Riyan Al Islam Reshad ◽  
Sayka Alam ◽  
Humaira Binte Raihan ◽  
Kamrun Nahar Meem ◽  
Fatima Rahman ◽  

Abstract Background Curcuma longa (Turmeric) is a traditionally used herb in wound healing. The efficacy of fresh turmeric paste to heal wounds has already been investigated in multiple ethnobotanical studies. Wnt/β-catenin signaling pathway plays a significant role in wound healing and injury repair processes which has been evident in different in vitro studies. This study aims to analyze the potentiality of curcuminoids (curcumin I, curcumin II and curcumin III) from Curcuma longa to bind and enhance the activity of two intracellular signaling proteins- casein kinase-1 (CK1) and glycogen synthase kinase-3β (GSK3B) involved in Wnt/β-catenin signaling pathway. This study is largely based on a computer-based molecular docking program which mimics the in vivo condition and works on a specific algorithm to interpret the binding affinity and poses of a ligand molecule to a receptor. Subsequently, drug likeness property, ADME/Toxicity profile, pharmacological activity, and site of metabolism of the curcuminoids were also analyzed. Results Curcumin I showed better affinity of binding with CK1 (− 10.31 Kcal/mol binding energy) and curcumin II showed better binding affinity (− 7.55 Kcal/mol binding energy) for GSK3B. All of the ligand molecules showed quite similar pharmacological properties. Conclusion Curcumin has anti-oxidant, anti-carcinogenic, anti-mutagenic, anti-coagulant, and anti-infective properties. Curcumin has also anti-inflammatory and wound healing properties. It hastens wound healing by acting on different stages of the natural wound healing process. In this study, three curcumins from Curcuma longa were utilized in this experiment in a search for a drug to be used in wound healing and injury repair processes. Hopefully, this study will raise research interest among researchers.

2021 ◽  
Vol 67 (3) ◽  
pp. 344-349
Tatiana Nehaeva ◽  
Artem Karpov ◽  
Nino Pipia

Immunological synapse (IS) is a high-specialized connection between a T-lymphocyte and an antigen-presenting cell (APC), consisting of a cluster of T-cell receptors (TCR) surrounded by a ring of adhesion molecules. It has now been shown that formation of immune synapses is an active and dynamic mechanism that allows T cells to discriminate between potential antigenic ligands. At the first stage T-cell receptor ligands are involved in the external ring of the forming synapse. The movement of these complexes into the central cluster depends on the kinetics of T-cell receptor-ligand molecule interaction. Thus, the formation of a stable central cluster in the immunological synapse is a determining event for T-cell proliferation. The application of effective ways to influence on the IS by introduction into practice of new antitumor drugs and immunological synapse modulators allows to take a new look at the possibilities of tumor immunotherapy.

Sachin Verma

Multiple sclerosis (MS) is a demyelinating disease that can disrupt or damage various parts of our body i.e. nerve cells, brain and spinal cord, etc. The damaged cells of the body can disrupt the ability of the the nervous system to transmit signals for the functioning of the body. MS may result in double vision, blindness in one eye, muscle weakness and trouble with coordination and sensation. This disease is a long-term disease that may not be cured rapidly and easily. MS may be found at an age of 20-50. Lamin B1 is a protein that is found in humans. A gene i.e LMB1 encodes for this protein. The nuclear lamina consists of a 2D matrix of protein which locates next to the inner nuclear membrane. Molecular docking is a virtual or e tool that promotes the drug designing technique in a computerized way or called computer-assisted Drug Designing [CADD]. This can be used to complete the goal of docking is to see the binding of the protein and ligands In our study, one of the naturally occurring products was used for Multiple sclerosis treatment i.e Quercetin . The Quercetin ligand molecule gives a promising way of making the drug against the Multiple Sclerosis disease. According to this study, Quercetin may be used as a drug agent against Multiple Sclerosis disease in the future.

2021 ◽  
Vol 12 (2) ◽  
pp. 159-164
Moussa Faye ◽  
Mouhamadou Moustapha Sow ◽  
Papa Aly Gaye ◽  
Moussa Dieng ◽  
Mohamed Gaye

Complexes of Co(II), [Co(C26H24N8O2)]·(ClO4)2·(H2O)2 (1), and Cu(II), [Cu(C26H23N8O2)]·(ClO4) (2), have been synthesized. The prepared two compounds were characterized by elemental analysis, infrared and their structures were determined by single-crystal X-ray diffraction. The compound 1 crystallizes in the triclinic space group P-1 with the following unit cell parameters: a = 8.880 (5) Å, b = 10.529 (5) Å, c = 18.430 (5) Å, α = 99.407 (5)°, β = 102.174 (5)°, γ = 100.652 (5)°, V = 1618.2 (13) Å3, Z = 2, T = 293(2), μ(MoKα) = 0.77 mm-1, Dcalc = 1.582 g/cm3, 16135 reflections measured (5.050° ≤ 2q ≤ 59.152°), 7648 unique, Rint = 0.034 which were used in all calculations. The final R1 was 0.066 (I ≥ 2σ(I)) and wR2 was 0.22 (all data). The compound 2 crystallizes in the monoclinic space group P21/c with the following unit cell parameters : a = 11.652 (5) Å, b = 16.540 (5) Å, c = 14.512 (5) Å, β = 93.495 (5)°, V = 2791.6 (18) Å3, Z = 4, T = 293(2), μ(MoKα) = 1.05 mm-1, Dcalc = 1.768 g/cm3, 15592 reflections measured (5.624° ≤ 2θ ≤ 58.804°), 6630 unique, Rint = 0.025 which were used in all calculations. The final R1 was 0.050 (I ≥ 2σ(I)) and wR2 was 0.144 (all data). In both complexes, the ligand acts in a tridentate fashion. In the structure of the mononuclear complex 1, the Co(II) cation is coordinated by two ligand molecules. The basal plane around the Co(II) cation is occupied by two pyridine nitrogen atoms and two carbonyl oxygen atoms. Two imino nitrogen atoms occupy the apical positions of the distorted square-pyramidal geometry. The mononuclear 2 consists of a Cu(II) coordinated by one ligand and one monodeprotonated ligand molecule. The metal center lies in a distorted square bipyramidal environment. The basal plane around the Cu(II) is occupied by two pyridine nitrogen atoms and two carbonyl oxygen atoms, the apical position being occupied by the two imino nitrogen atoms.

2021 ◽  
Vol 11 (1) ◽  
Wei-Hong Lai ◽  
Chiung-Yao Fang ◽  
Ming-Chieh Chou ◽  
Mien-Chun Lin ◽  
Cheng-Huang Shen ◽  

AbstractThe ultimate goal of gene delivery vectors is to establish specific and effective treatments for human diseases. We previously demonstrated that human JC polyomavirus (JCPyV) virus-like particles (VLPs) can package and deliver exogenous DNA into susceptible cells for gene expression. For tissue-specific targeting in this study, JCPyV VLPs were conjugated with a specific peptide for bladder cancer (SPB) that specifically binds to bladder cancer cells. The suicide gene thymidine kinase was packaged and delivered by SPB-conjugated VLPs (VLP-SPBs). Expression of the suicide gene was detected only in human bladder cancer cells and not in lung cancer or neuroblastoma cells susceptible to JCPyV VLP infection in vitro and in vivo, demonstrating the target specificity of VLP-SPBs. The gene transduction efficiency of VLP-SPBs was approximately 100 times greater than that of VLPs without the conjugated peptide. JCPyV VLPs can be specifically guided to target particular cell types when tagged with a ligand molecule that binds to a cell surface marker, thereby improving gene therapy.

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