Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Approach of a New Pyrazolo[3,4-]isoquinoline Derivative as Potent against Leucine-Rich Repeat Kinase 2 (LRRK2).

Ethyl-2-((8-cyano-3,5,9a-trimethyl-1-(4-oxo-4,5-dihydrothiazol-2-yl)-4-phenyl-3a,4,9,9a-tetrahydro-1-pyrazolo[3,4-]isoquinolin-7-yl)thio)acetate () was synthesized, and its structure was characterized by IR, MS, and NMR (H and C) and verified by a single-crystal X-ray structure determination. Compound adopts a "pincer" conformation. In the crystal, the hydrogen bonds of -H···O, C-H···O, and O-H···S form thick layers of molecules that are parallel to (101).

New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies.

The synthesis of two new hexahydroisoquinoline-4-carbonitrile derivatives ( and ) is reported along with spectroscopic data and their crystal structures. In compound , the intramolecular O-H···O hydrogen bond constraints the acetyl and hydroxyl groups to be . In the crystal, inversion dimers are generated by C-H···O hydrogen bonds and are connected into layers parallel to (10-1) by additional C-H···O hydrogen bonds.

Synthesis, Characterization, DFT, and In Silico Investigation of Two Newly Synthesized β-Diketone Derivatives as Potent COX-2 Inhibitors.

Despite extensive genetic and biochemical characterization, the molecular genetic basis underlying the biosynthesis of β-diketones remains largely unexplored. β-Diketones and their complexes find broad applications as biologically active compounds. In this study, in silico molecular docking results revealed that two β-diketone derivatives, namely 2-(2-(4-fluorophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione and 5,5-dimethyl-2-(2-(2-(trifluoromethyl)phenyl)hydrazono)cyclohexane-1,3-dione, exhibit anti-COX-2 activities.

Substituent and solvent effects on UV-visible absorption spectra of chalcones derivatives: Experimental and computational studies.

The electronic spectra of the title compounds were measured in ethanol and cyclohexane. Three band systems are distinguished in the spectra of which the first and second band systems are attributed to local excitation of Ph and Ph rings. The third absorption band is assigned to a charge transfer (CT) band and is associated with the CO-CH=CH moiety.

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of ()-4-(4-methylbenzyl)-6-styrylpyridazin-3()-one as anticancer agent.

In this work, a novel crystal, (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one () was synthesized Knoevenagel condensation of benzaldehyde and (E)-6-(4-methoxystyryl)-4,5-dihydropyridazin-3(2H)-one. The molecular structure of - was confirmed by using FT-IR, H-NMR, C-NMR, UV-vis, ESI-MS, TGA/DTA thermal analyses and single crystal X-ray diffraction. The DFT/B3LYP methods with the 6-311++G(d,p) basis set were used to determine the vibrational modes over the optimized structure.

Insight into the Crystal Structures and Potential of Two Newly Synthesized Naproxen-Based Hydrazide Derivatives as Potent COX-2 Inhibitors.

Although nonsteroidal anti-inflammatory drugs (NSAIDs) are medicines that are widely used to relieve pain, reduce inflammation, and bring down high temperature, literature confirmed that they still have harmful side effects. Most of their side effects are in the digestive system due to the carboxylic group. As naproxen is one of the NSAIDs, in this work, we try to mask the carboxylic group in naproxen with a relatively safe functional group.

Synthesis, crystal structure, and a molecular modeling approach to identify effective antiviral hydrazide derivative against the main protease of SARS-CoV-2.

In the fall of 2019, a new type of coronavirus took place in Wuhan city, China, and rapidly spread across the world and urges the scientific community to develop antiviral therapeutic agents. In our effort we have synthesized a new hydrazide derivative, ()--(1-(4-bromophenyl)ethylidene)-2-(6-methoxynaphthalen-2-yl)propanehydrazide for this purpose because of its potential inhibitory proprieties. The asymmetric unit of the title molecule consists of two independent molecules differing noticeably in conformation.

Synthesis, crystal structure investigation and computational approach to discover potential hydrazide derivatives as a potent inhibitor of cyclooxygenase-2 enzyme.

This study reports the synthesis of two new hydrazide derivatives, namely, (E)-N'-(4- bromobenzylidene)-2-(4-isobutylphenyl)propanehydrazide (4a) and (E)-N'-benzylidene-2-(4-isobutylphenyl)propanehydrazide (4b), respectively. The compounds were synthesized by the reaction of benzaldehyde with Ibuprofen acid hydrazide. Their structures were confirmed by X-ray crystallography.

Regiodivergent Synthesis of Methylene and Methyl Ring-Fused Isoquinolinones: Base-Promoted Isomerization of -Allyl Amides.

Methylene and methyl tricyclic isoquinolinones were selectively prepared using a palladium(II)-catalyzed aerobic aza-Wacker reaction, followed by a base- and temperature-controlled Heck reaction catalyzed by palladium(0). Exo- to endo-double-bond migration in isoquinolinones was achieved with 93-99% yields by treatment of the Heck products with CsCO in dimethyl sulfoxide (DMSO) at 150 °C. A probable mechanism for CsCO-promoted olefin isomerization was proposed and examined using D-isotope labeling experiments.

Novel 3-chloro-6-nitro-1-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studies.

An efficient pathway was disclosed for the synthesis of 3-chloro-6-nitro-1-indazole derivatives by 1,3-dipolar cycloaddition on dipolarophile compounds and . Faced the problem of separation of two regioisomers, a click chemistry method has allowed us to obtain regioisomers of triazole-1,4 with good yields from 82 to 90% were employed. Also, the antileishmanial biological potency of the compounds was achieved using an MTT assay that reported compound as a promising growth inhibitor of .

Copper(I)-Catalyzed Nitrile-Addition/-Arylation Ring-Closure Cascade: Synthesis of 5,11-Dihydro-6-indolo[3,2-]quinolin-6-ones as Potent Topoisomerase-I Inhibitors.

In this paper, we present a copper(I)-catalyzed nitrile-addition/-arylation ring-closure cascade for the synthesis of 5,11-dihydro-6-indolo[3,2-]quinolin-6-ones from 2-(2-bromophenyl)--(2-cyanophenyl)acetamides. Using CuBr and -BuONa in dimethylformamide (DMF) as the optimal reaction conditions, the cascade reaction gave the target products, in high yields, with a good substrate scope. Application of the cascade reaction was demonstrated on the concise total syntheses of alkaloid isocryptolepine.

Palladium-Catalyzed Stereoselective Aza-Wacker-Heck Cyclization: One-Pot Stepwise Strategy toward Tetracyclic Fused Heterocycles.

Palladium-catalyzed intramolecular tandem cyclization reactions were conducted for the synthesis of densely /fused aza-tetracyclic structures. The process involved a palladium(II)-catalyzed aerobic aza-Wacker reaction, followed by a palladium(0)-catalyzed Heck reaction. The effects of the solvent and benzene substitution pattern on the one-pot, two-step cascade reaction were studied systematically, and a probable mechanism was proposed.

Insights into the crystal structure of two newly synthesized quinoxalines derivatives as potent inhibitor for -Jun -terminal kinases.

Two new compounds namely, ethyl (2E)-3-(dimethylamino)-2-(3-methoxyquinoxalin-2-yl)propen-2-enoate () and ethyl 2-(3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydroquinoxalin-2-yl)-3-phenylpropanoate () have been synthesized from ethyl 2-(oxo-3,4-dihydroquinoxalin-2-yl) acetate (). The compounds were characterized using NMR (H and C), Fourier transform infrared and confirmed by single crystal X-ray diffraction studies. The quinoxaline portion of is almost planar with the substituent containing the dimethylamino and carboxyethyl groups rotated well out of its mean plane.

Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of ()-4-(4-methylbenzyl)-6-styrylpyridazin-3()-one.

In this study, we present the synthesis of novel pyridazin-3()-one derivative namely ()-4-(4-methylbenzyl)-6-styrylpyridazin-3()-one (). The chemical structure of was characterized using spectroscopic techniques such as FT-IR, H NMR, C NMR, UV-Vis, ESI-MS, and finally, the structure was confirmed by single X-ray diffraction studies. The DFT calculation was performed to compare the gas-phase geometry of the title compound to the solid-phase structure of the title compound.

Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach.

Unlike the previous several investigations on planar donor-π-acceptor chromophores, the present investigation highlights the importance of twisted molecular configurations to effectively tune the optical and nonlinear optical (NLO) response properties. A variety of substitutions are made to design several twisted molecular compounds (1-7). These compounds are designed using pyrenyl and naphthalimide moieties, which are twisted with each other in their molecular configurations.

Unexpected synthesis of novel 2-pyrone derivatives: crystal structures, Hirshfeld surface analysis and computational studies.

Here we report synthesis of three new compounds namely, 1-acetyl-1H-benzimidazolo-2(3H)-one (), -(5-acetyl-6-methyl-2-oxo-2H-pyran-4-yl)--(2-acetamidophenyl)acetamide () and -(2-acetamidophenyl)--2-oxo-2H-pyran-4-yl)acetamide () have been synthesized and characterized by single crystal X-ray diffraction. Compounds and crystallize in the monoclinic space groups P21/n, and P21/c, respectively, while crystallizes in the triclinic space group P-1. The theoretical parameters of - have been calculated through density functional theory (DFT) by using the hybrid functional B3LYP and basis set 6-311++G**.

Synergy of Ionic and Dipolar Effects by Molecular Design for pH Sensing beyond the Nernstian Limit.

Knowledge of interfacial interactions between analytes and functionalized sensor surfaces, from where the signal originates, is key to the development and application of electronic sensors. The present work explores the tunability of pH sensitivity by the synergy of surface charge and molecular dipole moment induced by interfacial proton interactions. This synergy is demonstrated on a silicon-nanoribbon field-effect transistor (SiNR-FET) by functionalizing the sensor surface with properly designed chromophore molecules.

Nanostructured silver dendrites for photon-induced Cysteine dimerization.

Under a controlled adsorption environment, L-cysteine molecules can be chemically adsorbed to the dendritic silver (Ag-D) surface by electrochemical methods with different functional groups. It is verified by surface-enhanced Raman spectroscopy that under alkaline conditions (pH = 13.50), the two functional groups of thiol and acid are simultaneously adsorbed on the surface of Ag-D, while NH is far from the surface; under acidic conditions (pH = 1.

Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2,3)-3-(3-amino-1-1,2,4-triazol-1-yl)-2-hy-droxy-3-phenyl-propano-ate.

In the title mol-ecule, CHNO, the mean planes of the phenyl and triazole rings are nearly perpendicular to one another as a result of the intra-molecular C-H⋯O and C-H⋯π(ring) inter-actions. In the crystal, layers parallel to (101) are generated by O-H⋯N, N-H⋯O and N-H⋯N hydrogen bonds. The layers are connected by inversion-related pairs of C-H⋯O hydrogen bonds.

Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-di-hydro-1-indole-2,3-dione.

In the title mol-ecule, CHNO, the di-hydro-indole portion is planar (r.m.s.

Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxo-indolin-3-yl-idene)propanedi-nitrile.

In the title mol-ecule, CHNO, the 1-decyl substituents are in an extended conformation and inter-calate in the crystal packing to form hydro-phobic bands. The packing is further organized by π-π-stacking inter-actions between pyrrole and phenyl rings [centroid-centroid distance = 3.6178 (11) Å] and a C=O⋯π(pyrrole) inter-action [3.

Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl-phen-yl)-6-nitro-1-indazole.

The asymmetric unit of the title compound, CHNO, consists of two independent mol-ecules having very similar conformations in which the indazole moieties are planar. The independent mol-ecules are distinguished by small differences in the rotational orientations of the nitro groups. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds form zigzag chains along the -axis direction.

Synthesis, Experimental and Density Functional Theory (DFT) Studies on Solubility of Camptothecin Derivatives.

Two camptothecin derivatives, 10-cyclohexyl-7-methyl-20()-camptothecin and 7-methyl-10-morpholino-20()-camptothecin, were synthesized and their differences in solubility were investigated using four chosen solvent systems. Based on our results, 10-cyclohexyl-7-methyl-20()-camptothecin exhibited higher solubilities than 7-methyl-10-morpholino-20()-camptothecin in polar aprotic solvents. However, these two camptothecin derivatives did not exhibit apparent differences in solubility between 5% dimethyl sulfoxide (DMSO)/95% normal saline co-solvent system and 5% dimethylacetamide (DMAC)/95% normal saline co-solvent system.

A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical properties.

In the present study, the number and position of sulfur atoms on naphthalene diimide (NDI) is systematically investigated to tune its nonlinear optical (NLO) response properties. Our DFT calculations for third-order polarizability (γ) show that the thionation significantly influences the nonlinear optical property of NDI as it is seen among its several designed derivatives (NDI-1 to NDI-10). The smallest and the largest γ amplitudes are 503.