Nanocomposite hydrogels, made by incorporating nanoparticles into a hydrogel matrix, have been developed to fulfill the need for materials with enhanced and predictable mechanical properties and functionality. This review breaks down the process of preparing and characterizing nanocomposite hydrogels and looks at the various applications they can be used for. Through careful selection of the nanoparticle and hydrogel types, as well as the preparation method, the degree of crosslinking and the strength of the intermolecular interactions between the nanoparticles and the hydrogel matrix can be controlled. Once the nanomaterial is prepared, the morphology, gel content, thermal stability, and mechanical properties are investigated. By varying the concentrations of nanoparticles within the hydrogel matrix, nanocomposite hydrogels with optimal functionality and mechanical properties are produced. The optimized nanomaterial can then be used for its intended application(s); here the focus is on applications in the biomedical and dye adsorption fields. With further research, it is predicted that nanocomposite hydrogels will fulfill their potential to be used in practical, everyday applications.

A simple and eloquent procedure for the synthesis of a new series of thienyl benzo[b]1,4-diazepines is reported. They were synthesized by the condensation of o-phenylenediamine (o-PDA) with distinct hetero chalcones using NaOH in polyethylene glycol (PEG-400) as green and alternative reaction solvent. The significances of this present method are shorter reaction time, easy work-up, high yields, and mild reaction conditions. Furthermore, this method is environment friendly and without use of an expensive catalyst. The all newly synthesized compounds are characterized by the spectroscopic methods.

Three new halide bridged copper(I)complexes [Cu 2 (µ-L)(µ-X) 2 )(PPh 3 ) 2 ] n {X: I (1), Br (2) and Cl (3)} have been synthesized by the reaction of Cu(I)X (X: I, Br and Cl) with PPh 3 and the polydentate imino-pyridyl ligand L. Interestingly, copper(I) forms coordination polymers with the ligand L and the co-ligand PPh 3 . These complexes 1, 2 and 3 have been characterized by elemental analysis, IR, UV-Vis, and NMR spectroscopy. The crystal structure of the complex 2 has been determined by single-crystal X-ray analysis. Crystal data for complex 2: triclinic, space group P -1 (no. 2), a  = 9.471(10) A, b  = 11.043(11) A, c  = 13.215(18) A, α  = 65.853(18)°, β  = 69.94(2)°, γ  = 67.350(14)°, V  = 1135(2) A 3 , Z  = 2, T = 296.15 K, μ(MoKα) = 2.806 mm -1 , D calc  = 1.535 g/cm 3 , 4059 reflections measured (3.462° ≤ 2Θ ≤ 44.818°), 2639 unique ( R int = 0.0637, R sigma = 0.1621) which were used in all calculations. The final R 1 was 0.0700 (I > 2σ(I)) and wR 2 was 0.2207 (all data). Hirshfeld surface analysis of the complex 2 showed H···H, N···H and Br···H interactions of 55.9, 14.4 and 4.1%, respectively. MEP of ligand L reflects the whole molecule is reddish yellow in color because of equally distributed electron density over the molecule. For this reason, the ligand is supramolecularly arranged via -{Cu I 2 - µ -X 2 } rhomboid core in the complex 2. The ligand L is non-emissive at room temperature in dichloromethane, whereas the complexes 1, 2 and 3 are photoluminescent. DFT and Hirshfeld surface studies have also been performed for complex 2.

A preliminary study to provides insight into the kinetic and thermodynamic assessment of the reaction mechanism involved in the non-oxidative dehydrogenation (NOD) of propane to propylene over Cr2O3, using a density functional theory (DFT) approach, has been undertaken. The result obtained from the study presents the number of steps involved in the reaction and their thermodynamic conditions across different routes. The rate-determining step (RDS) and a feasible reaction pathway to promote propylene production were also identified. The results obtained from the study of the 6-steps reaction mechanism for dehydrogenation of propane into propylene identified the first hydrogen abstraction and hydrogen desorption to be endothermic. In contrast, other steps that include propane’s adsorption, hydrogen diffusion, and the second stage of hydrogen abstraction were identified as exothermic. The study of different reaction routes presented in the energy profiles confirms the Cr-O (S1, that is, the reaction pathway that activates the propane across the Cr-O site at the alpha or the terminal carbon of the propane) pathway to be the thermodynamically feasible pathway for the production of propylene. The first hydrogen abstraction step was identified as the potential rate-determining step for defining the rate of the propane dehydrogenation process. This study also unveils that the significant participation of Cr sites in the propane dehydrogenation process and how the Cr high surface concentration would hinder the desorption of propylene and thereby promote the production of undesired products due to the stronger affinity that exists between the propylene and Cr-Cr site, which makes it more stable on the surface. These findings thereby result in Cr-site substitution suggestion to prevent deep dehydrogenation in propane conversion to propylene. This insight would aid in improving the catalyst performance.

A series of antipyrinyl-pyrazolo[1,5-a]pyrimidines have been synthesized by reactions of aminopyrazole (4) with various formylated active proton compounds in the presence of KHSO4 (aqueous media), under ultrasound irradiation. The structures of the compounds have been established with the help of spectral and analytical data. N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (6a) was further subjected to X-ray crystallographic studies to avoid any ambiguity of the derived structures. Crystal data for compound 6a, C51H46N12O5 (M =907.00 g/mol): triclinic, space group P-1 (no. 2), a = 9.9554(3) Å, b = 14.0875(4) Å, c = 17.4572(4) Å, α = 79.676(2)°, β = 85.283(2)°, γ = 72.647(2)°, V = 2297.97(11) Å3, Z = 2, T = 296.15 K, μ(MoKα) = 0.088 mm-1, Dcalc = 1.311 g/cm3, 29732 reflections measured (4.174° ≤ 2Θ ≤ 57.068°), 10681 unique (Rint = 0.0400, Rsigma = 0.0533) which were used in all calculations. The final R1 was 0.0566 (I > 2σ(I)) and wR2 was 0.1663 (all data). The novel compounds were also screened for their biological activities.

Structural modification of lead compounds is a great challenge in organic synthesis. Introduction of different functional groups not only modify the structure of starting material but also improve their biological activeness. Small synthetic molecules are favored in spite of the reality that majority of drug molecules derived from natural sources, are in vogue. In the present work, acetamide derivatives were synthesized using chloroacetyl chloride. After synthesizing targeted series of acetamide derivatives these compounds were further modified using different amines including 2-aminobenzene thiol, benzyl amine, benzene 1,4-diamine, 4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one, 4-aminophenol, hydrazine and 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide. All of these synthesized compounds were characterized by FT-IR, 1H NMR, 13C NMR and X-ray crystallography. The compounds were assessed for their anti-bacterial activity using disc diffusion method against Staphylococcus aureus and Escherichia coli. The compounds were found to exhibit comparable activity to the standard drug used. This was further supported by molecular docking studies using bacterial DNA gyrase and Topoisomerase II targets causing bacterial death as they are major bacterial proteins known to be involved in transcription and replication process. Results proved that the compound 2b was the most efficacious antimicrobial compound among the synthesized set of compounds. To tackle the growing drug resistance acetamide based functionalities can be regarded as the active lead compounds to target different drug resistance microorganism.

Synthetically modified green fluorescent protein chromophore derivative was prepared, its crystal structure and spectral properties were studied. Crystal data for C19H18N2O4: triclinic, space group P-1 (no. 2), a = 8.2506(17) Å, b = 11.934(2) Å, c = 17.461(4) Å, α = 102.89(3)°,   β = 94.62(3)°, γ = 96.68(3)°, V = 1654.5(6) Å3, Z = 4, T = 173(2) K, μ(MoKα) = 0.096 mm-1, Dcalc = 1.358 g/cm3, 7227 reflections measured (4.722° ≤ 2Θ ≤ 53.996°), 7227 unique (Rint = 0.0453, Rsigma = 0.0662) which were used in all calculations. The final R1 was 0.0561 (I > 2σ(I)) and wR2 was 0.1658 (all data). The single crystal structure showed, the benzylidine moiety adopts Z-conformation in solid state and the molecules were associated by various O−H···O and C−H···O non-covalent interactions. The UV absorption-emission spectral analysis indicated that a significant red shift of emission observed at alkaline pH indicating its utility for live cell imaging applications.

In this work, multivariate calibration models and TLC-densitometric methods have been developed and validated for quantitative determination of olmesartan medoxomil (OLM) and hydrochlorothiazide (HCZ) in presence of their degradation products, olmesartan (OL) and salamide (SAL), respectively. In the first method, multivariate calibration models including principal component regression (PCR) and partial least square (PLS) were applied. The wavelength range 210-343 nm was used and data was auto-scaled and mean centered as pre-processing steps for PCR and PLS models, respectively. These models were tested by application to external validation set with mean percentage recoveries 99.78, 100.01, 100.41 and 100.46% for OLM, HCZ, OL and SAL, respectively, for PLS model and also, 100.22, 100.40, 102.25 and 100.13% for them, respectively, for PCR model. The second method is TLC-densitometry at which the chromatographic separation was carried out using silica gel 60F254 TLC plates and the developing system consisted of a mixture of ethyl acetate:chloroform:methanol: formic acid:tri-ethylamine (60:40:4:4:1, by volume) with UV-scanning at 254 nm. The developed methods were successfully applied for determination of OLM and HCZ in their pharmaceutical dosage form. Also, statistical comparison was made between the developed methods and the reported method using student’s-t test and F-test and results showed that there was no significant difference between them concerning both accuracy and precision.

The magnetic parameters (J, g) of two nickel(II) 1D polymers (Ni(en)(ox) and Ni(ox) (ampy)2; where en = ethylene diamine, ox = oxalate, ampy = 4-amino-pyridine) were calculated using 6-311+G* basis set and six range-separated DFT functionals (CAM-B3LYP, LC-BLYP, wB97, wB97X, wB97X-D3 and B2T-PLYP) together with the hybrid B3LYP method for sake of comparison. We found that the wB97, CAM-B3LYP and wB97X-D3 methods gave approximate value of J for compound 1 and the B2T-PLYP method was found to be the best method for compound 2. The g values were calculated by the coupled perturbed approach. However, we assume that a higher approximation is needed in order to give satisfactory results for g. A new equation has been proposed to relate the experimental susceptibility to the J and g parameters. The Curie-Weiss law was included in this equation resulting in a good explanation of the steep part of the experimental curve below 20 K.

The benzoin resin is used extensively in traditional medicine for its many reported therapeutic properties. The essential oils of three different types of benzoin resin were extracted using the traditional method in this study. The yield of essential oils of the white, red and gray types of resin was 1.01, 0.92 and 0.54%, respectively. The obtained extracts were tested against two types of pathogenic bacteria, Staphylococcus aureus and Escherichia coli. The tests showed that essential oil of gray type resin is effective against both Escherichia coli (14 mm) and Staphylococcus aureus (11 mm). The antioxidant activity has been also evaluated to compare the efficiency of different type of resin with DPPH· assay. In the DPPH· system, the antioxidant activity of the red resin extract (0.01 μg/mL) was superior to that of the white (27.32 μg/mL) and gray (42.90 μg/mL) extracts, with IC50 values, respectively.

In order to further investigate the structural chemistry of oximes and to further establish the main structural arrangements adopted, we have determined the crystal structure of and carried out Hirshfeld surface calculations on three heteroaryl oximes, namely (Z)-thiophene-2-carbaldehyde oxime (1), (Z)-1H-pyrrole-2 carbaldehyde oxime (2) and (Z)-5-nitrofuran-2-carbaldehyde oxime (3). As confirmed by both techniques, the major intermolecular interactions in each compound are classical N—H···O hydrogen bonds, which link the molecules into C3 chains. Such an arrangement has been previous reported as an important aggregation mode for oximes. Secondary interactions, C—H···π and C—H···O interactions, in compounds 1 and 2, and interactions involving the nitro group oxygen atoms in compound 3 link the chains into three dimensional arrays.

The present investigation describes the synthesis and structural study of a metal-zinc ligand [ZnL.H2O], which was used to generate three dimensional supramolecular complex formulated as [Y{Zn(L)(SCN)}(SCN)2].[Y{Zn(L)(SCN)}2(DMF)2].(NO3). The title compound crystallizes in the triclinic space group P-1 with the following unit cell parameters: a = 14.8987(7) Å, b = 15.6725(8) Å, c = 19.2339(10) Å, a = 94.610(4)°, β = 103.857(4)°, γ = 101.473(4)°, V = 4234.4(4) Å3, Z = 2, R1 = 0.063 and wR2 = 0.96. For this compound, the structure reveals that one heterodinuclear unit [Y{Zn(L)(SCN)}(SCN)2] is co-crystallized with a heterotrinuclear unit [Y{Zn(L)(SCN)}2(DMF)2].(NO3). In the dinuclear moiety, the organic molecule acts as a hexadentate ligand and in the trinuclear unit, it acts as a pentadentate ligand with one of the oxygen methoxy group remaining uncoordinated. In both units the coordination environment of the zinc metal can be described as distorted square pyramidal. In the dinuclear unit the Y(III) is hexacoordinated while it is octacoordinated in the trinuclear unit. The environment of the Y(III) can be described as a distorted octahedral geometry in the dinuclear and as a distorted square antiprism in the trinuclear units respectively.

By addition of semicarbazide or phenylhydrazine hydrochloride to thienoylisothiocyanate (1) resulted in building of thiosemicarbazide derivative (2), triazole derivative (4) and thiophene-2-carboxamide (5), respectively. Basic cyclization of compound 2 led to formation of oxadiazine (3). Synthesis of thiadiazine derivative (6) was achieved via reaction of compound 5 and maleic anhydride in triethyl amine. Heating of compound 5 with ethyl chloroacetate or sodium ethoxide produced thiadiazine derivative (7) and triazolethione (8), respectively. Thiosemicarbazide derivative 11 was synthesized by addition of nicotinic hydrazide to compound 1. Refluxing of compound 11 with lead acetate afforded triazole (13). Moreover, acid and base mediated cyclizations of compound 11 gave thiadiazole (12) and 1,2,4-triazolethione (14) throughout thiophene intermediate, respectively. Addition of ethyl 2-aminothiophene-3-carboxylate to compound 1 formed thiourea (15) which was refluxed with ethoxide giving thiophene-3-carboxylic acid (16). Lastly, nucleophilic addition of amino phenol or ethylene diamine to compound 1 yielded oxazine structure (18) and imidazole derivative (19), respectively. The yields of the synthesized compounds were 61-95%. The detailed synthesis and spectroscopic data of the new compounds are reported.

Regioselective facile synthesis of innovative heterocycles from the reaction of 2-cyano-N-cyclohexylacetamide (3) with hydrazonoyl chloride (4) in basic condition afforded amino pyrazole derivative 6. The behavior of acetamide 3 with phenylisothiocyanate in DMF/KOH surveyed by addition of the α-halo ketones to yeild the corresponding thiophene derivative 13a, 13b, 16, 18 and 1,3-thiazoles 21. Reaction of intermediate potassium salt 9 with hydrazonoyl chloride 22a-e furnished the corresponding 1,2,4-thiadiazoles 24a-e. Density functional theory (DFT) calculations at the B3LYP and HF techniques combined with 6-31G(d) basis set to investigate the equilibrium geometry of the innovative compound pyrazoles 6 and the stability affording of HOMO/LUMO molecular orbitals.