Efficient Synthesis, Structural Characterization, Antibacterial Assessment, ADME-Tox Analysis, Molecular Docking and Molecular Dynamics Simulations of New Functionalized Isoxazoles.

This work describes the synthesis, characterization, and in vitro and in silico evaluation of the biological activity of new functionalized isoxazole derivatives. The structures of all new compounds were analyzed by IR and NMR spectroscopy. The structures of and were further confirmed by single crystal X-ray and their compositions unambiguously determined by mass spectrometry (MS).

Crystal structure and Hirshfeld surface analysis of ethyl 2-(7-chloro-3-methyl-2-oxo-1,2-di-hydro-quinoxalin-1-yl)acetate.

The quinoxaline moiety in the title mol-ecule, CHClNO, is almost planar (r.m.s.

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic Strategy against cancer.

Overall, drug design is a dynamic and evolving field, with researchers constantly working to improve their understanding of molecular interactions, develop new computational methods, and explore innovative techniques for creating effective and safe medications. The process can involve steps such as the identification of targets, the discovery of lead compounds, lead optimization, preliminary testing, human trials, regulatory approval and finally post-marketing surveillance, all aimed at bringing a new drug from concept to market. In this article, the synthesis of the novel triazolequinoxalin () 1-((1-hexyl-1H-1,2,3-triazol-5-yl)methyl)-3-phenylquinoxalin-2(1H)-one () is reported.

Crystal structure, Hirshfeld surface analysis and DFT calculations of ()-3-[1-(2-hy-droxy-phenyl-anilino)ethyl-idene]-6-methyl-pyran-2,4-dione.

The asymmetric unit of the title compound, CHNO, contains three independent mol-ecules, which differ slightly in conformation. Each contains an intra-molecular N-H⋯O hydrogen bond. In the crystal, O-H⋯O hydrogen bonds form chains of mol-ecules, which are linked into corrugated sheets parallel to (03) plane by C-H⋯O hydrogen bonds together with π inter-actions between the carbonyl groups and the 2-hy-droxy-phenyl rings.

Coordination complexes constructed from pyrazole-acetamide and pyrazole-quinoxaline: effect of hydrogen bonding on the self-assembly process and antibacterial activity.

Two mononuclear coordination complexes of -(2-aminophenyl)-2-(5-methyl-1-pyrazol-3-yl)acetamide (L), namely [Cd(L)Cl] (C) and [Cu(L)(CHOH)](NO) (C) and one mononuclear complex [Fe(L)(HO)](NO)·2HO (C), obtained after oxidation of L, have been synthesized and characterized spectroscopically. As revealed by single-crystal X-ray diffraction, each coordination sphere made of two heterocycles is completed either by two chloride anions (in C), two ethanol molecules (in C) or two water molecules (in C). The crystal packing analysis of C, C and C, revealed 1D and 2D supramolecular architectures, respectively, various hydrogen bonding interactions, which are discussed in detail.

Crystal structure, Hirshfeld surface analysis and density functional theory study of 1-nonyl-3-phenyl-quinoxalin-2-one.

In the title mol-ecule, CHNO, the phenyl ring is inclined to the quinoxaline ring system at a dihedral angle of 20.40 (9)°. In the crystal, C-H⋯O inter-actions between neighbouring mol-ecules form chains along the -axis direction.

Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate.

The title mol-ecule, CHNO, adopts a -shaped conformation with the carboxyl group nearly coplanar with the di-hydro-quinoline unit. In the crystal, corrugated layers are formed by C-H⋯O hydrogen bonds and are stacked by C-H⋯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (43.

Crystal structure, Hirshfeld surface analysis and DFT study of -(2-amino-5-methyl-phen-yl)-2-(5-methyl-1-pyrazol-3-yl)acetamide.

The title mol-ecule, CHNO, adopts an angular conformation. In the crystal a layer structure is generated by N-H⋯O and N-H⋯N hydrogen bonds together with C-H⋯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (53.

Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methyl-isoxazol-3-yl)meth-yl]-1-benzimidazole.

In the title mol-ecule, CHNO, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28 (14)°. In the crystal, N-H⋯N hydrogen bonds between neighboring benzimidazole rings form chains along the axis direction.

Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-di-hydro-quinoxalin-2-one.

In the title mol-ecule, CHNO, the di-hydro-quinoxaline moiety is not planar as there is a dihedral angle of 4.51 (5)° between the constituent rings. In the crystal, C-H⋯O hydrogen bonds form helical chains about the crystallographic 2 screw axis in the -axis direction.

Crystal structure, Hirshfeld surface analysis, inter-action energy and DFT studies of 4-[(4-allyl-2-meth-oxy-phen-oxy)meth-yl]-1-(4-meth-oxy-phen-yl)-1-1,2,3-triazole.

In the title mol-ecule, CHNO, the allyl substituent is rotated out of the plane of its attached phenyl ring [torsion angle 100.66 (15)°]. In the crystal, C-H⋯O (Mthphn = meth-oxy-phen-yl) hydrogen bonds lead to the formation of (100) layers that are connected into a three-dimensional network by C-H⋯π(ring) inter-actions, together with π-π stacking inter-actions [centroid-to-centroid distance = 3.

Solvent induced supramolecular polymorphism in Cu(II) coordination complex built from 1,2,4-triazolo[1,5-a]pyrimidine: Crystal structures and anti-oxidant activity.

Two Cu(II) coordination complexes, C1 and C2 of the formula [Cu(4)(HO)], have been prepared by reaction between CuCl·2HO and 7-ethoxycarbonylmethyl-5-methyl-1,2,4[1,5-a]pyrimidine (L) in a 1:2 M:L molar ratio. The L molecule decomposes during the reaction process into 7-carboxy-5-methyl-[1,2,4]-triazolo[1,5-a]pyrimidine (4) through an intermediate, ethyl 2,2-dihydroxy-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)acetate (5), which has been isolated and its crystal structure determined by X-ray diffraction. The X-ray analysis of the single crystals of [Cu(4)(HO)] obtained from the slow evaporation of EtOH and MeOH, separately, revealed the formation of "solvent induced" polymorphs C1 and C2, respectively.

Crystal structure and Hirshfeld surface analysis of -{2-[()-(4-methyl-benzyl-idene)amino]-phen-yl}-2-(5-methyl-1--pyrazol-3-yl)acetamide hemihydrate.

The asymmetric unit of the title compound, CHNO·0.5HO, contains two independent organic mol-ecules (1 and 2) and a water mol-ecule of crystallization. The two mol-ecules differ primarily in the dihedral angles between the aromatic rings, which are 7.

Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-di-chloro-methyl-2,3-di-hydro-1-1,5-benzodiazepin-2-one.

In the title compound, CHClNO, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°.

Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-]pyrimidine.

The nine-membered ring system of the title compound, CHN, is essentially planar. In the crystal, mol-ecules are linked C-H⋯N and C-H⋯N (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C-H⋯N hydrogen bonds to form layers parallel to (02). The layers are further connected by π-π-stacking inter-actions between the nine-membered ring system [centroid-centroid = 3.

Novel Co(II) and Cu(II) coordination complexes constructed from pyrazole-acetamide: Effect of hydrogen bonding on the self assembly process and antioxidant activity.

In the present study, two pyrazole-acetamide derivatives namely N‑(2‑aminophenyl)‑2‑(5‑methyl‑1H‑pyrazol‑3‑yl) acetamide (L1) and (E)‑N‑(2‑(1‑(2‑hydroxy‑6‑methyl‑4‑oxo‑4H‑pyran‑3‑yl)ethylideneamino)phenyl)‑2‑(5‑methyl‑1H‑pyrazol‑3‑yl) acetamide (L2) have been synthesized and characterized by infrared spectrophotometry (IR), nuclear magnetic resonance spectroscopy (NMR) and electrospray ionization-mass spectrometry (ESI-MS). Two coordination complexes of L1 and L2, namely [Co(L1)(EtOH)]·Cl (1) and [Cu(L2)]·HO (2), respectively have been synthesized and characterized by elemental analysis and spectroscopic studies. The solid state structure of these two complexes was established by single crystal X-ray crystallography.

Crystal structure and Hirshfeld surface analysis of (4)-1-butyl-4-(2-oxo-propyl-idene)-2,3,4,5-tetra-hydro-1-1,5-benzodiazepin-2-one.

The asymmetric unit of the title compound, CHNO, consists of two independent mol-ecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise inter-molecular C-H⋯O and complementary intra-molecular C-H⋯O hydrogen bonds form twisted strips extending parallel to (012).