Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl 2 ) on pure and copper-decorated B 12 N 12 (Cu−BN) is analyzed through density functional theory (DFT) calculations. Adsorption of copper on B 12 N 12 results in two optimized geometries, named Cu@b 66 and Cu@b 64 , with adsorption energies of −193.81 and −198.45 kJ/mol, respectively. The adsorption/interaction energies of COCl 2 on pure BN nanocages are −9.30, −6.90, and −3.70 kJ/mol in G1, G2, and G3 geometries, respectively, whereas the interaction energies of COCl 2 on copper-decorated BN are −1.66 and −16.95 kJ/mol for B1 and B2, respectively. To examine the changes in the properties of pure and Cu−BN nanocages, geometric parameters, dipole moment, Q NBO , frontier molecular orbitals, and partial density of states (PDOS) are analyzed to comprehensively illustrate the interaction mechanism. The results of these parameters reveal that COCl 2 binds more strongly onto copper-doped BN nanocages. Moreover, a higher charge separation is observed in COCl 2 −Cu−BN geometries as compared to copper-decorated BN geometries. Therefore, these nanocages may be considered as potential candidates for application in phosgene sensors.

Curcumin has shown pharmacological properties against different phenotypes of various disease models. Different synthetic routes have been employed to develop its numerous derivatives for diverse and improved therapeutic roles. In this study, we have synthesized curcumin derivatives containing isoxazole, pyrazoles, and pyrimidines and then the synthesized molecules were evaluated for their anti-inflammatory and antinociceptive activities in experimental animal models. Acute toxicity of synthesized molecules was evaluated in albino mice by oral administration. Any behavioral and neurological changes were observed at dose of 10 mg/kg body weight.Additionally, cyclooxygenase-2 (COX-2) enzyme inhibition studies were performed through in vitro assays. In vivo anti-inflammatory studies showed that curcumin with pyrimidines was the most potent anti-inflammatory agent which inhibited induced edema from 74.7% to 75.9%. Compounds 7, 9, and 12 exhibited relatively higher prevention of writhing episodes than any other compound with antinociceptive activity of 73.2%, 74.9%, and 71.8%, respectively. This was better than diclofenac sodium (reference drug, 67.1% inhibition). Similarly, COX-2 in vitro inhibition assays results revealed that compound 12 (75.3% inhibition) was the most potent compound.Molecular docking studies of 10, 11, and 12 compounds in human COX-2 binding site revealed the similar binding modes as that of other COX-2-selective inhibitors. K E Y W O R D Santi-inflammatory, COX-2 inhibition, curcumin derivatives, molecular modeling Chemically curcumin is diferuloylmethane which has attracted much attention of medicinal chemists for various diseases and therapeutic agents development. It has shown its pharmacological safety and wide range of biological activities such as antibacterial to anticancer agent [1][2][3][4] . Currently, curcumin is acclaimed to be one of the most widely researched naturally occurring chemopreventive agent which is cytoprotective to healthy human cells [5][6][7] . In spite of important therapeutic application, limited therapeutic utility concerns are associated with curcumin because of its poor absorption and fast metabolism under physiological conditions [8] . Active methylene and keto moiety are believed to be responsible for its rapid metabolism. In order to circumvent the problem of rapid metabolism and to improve its pharmacokinetics profile, several synthetic modifications have been studied on carbonyl and active methylene moiety [9] . In present study, isoxazole, N-substituted pyrazoles, and pyrimidine ring were incorporated in this focused segment of curcumin. Nitrogen heterocyclic moieties such as pyrazoles and pyrimidines containing derivatives gained considerable attention in medicinal chemistry for

The geometric, thermodynamic and electronic properties of Pd–graphene nanocomposites are comprehensively studied through quantum mechanical methods.

No abstract

No abstract

16 honey samples from Pakistan and two other countries were investigated for their physiochemical, biochemical, minerals, and antioxidant potential. Antioxidant activities of all honey samples were performed by using percentage inhibition of DPPH free radical, AEAC, and FRAP. 5-HMF and mineral contents were determined by HPLC and AAS, respectively. The obtained values of respective parameters, namely, pH, EC, TDS, total acidity, moisture, ash, color intensity, sugars, proline, and protein were in compliance with codex standard and recommendation of council directive by European Union. The total phenolics contents in acacia honey from Germany and jujube honey from Pakistan are similar to monofloral honey from Saudi Arabia and Yemen, respectively. The mineral contents in tested honey samples are comparable with honey from Brazil and Romania. Dark color honeys contained higher phenolic contents than light color ones and attributed to higher oxidation potential and have strong positive correlation with DPPH and FRAP.

The enzyme urease is an essential colonizing factor of the notorious carcinogenic pathogen Helicobacter pylori (H. pylori), conferring acid resistance to the bacterium.

Curcumin: Synthesis optimization and in silico interaction with cyclin dependent kinaseCurcumin is a natural product with enormous biological potential. In this study, curcumin synthesis was revisited using different reaction solvents, a catalyst (n-butylamine) and a water scavenger [(n-BuO) 3 B], to develop the optimal procedure for its rapid acquisition. During synthesis, solvent choice was found to be an important parameter for better curcumin yield and high purity. In a typical reaction, acetyl acetone was treated with boron trioxide, followed by condensation with vanillin in the presence of tri-n-butyl borate as water scavenger and n-butylamine as catalyst at 80 °C in ethyl acetate to afford curcumin. Moreover, curcumin was also extracted from turmeric powder and spectroscopic properties such as IR, MS, 1 H NMR and 13 C NMR with synthetic curcumin were established to identify any impurity. The purity of synthetic and extracted curcumin was also checked by TLC and HPLC-DAD. To computationally assess its therapeutic potential against cyclin dependent kinases (CDKs), curcumin was docked in different isoforms of CDKs. It was observed that it did not dock at the active sites of CDK2 and CDK6. However, it could enter into weak interactions with CDK4 protein.Keywords: curcumin synthesis, CDKs, molecular docking Curcumin (C) is a phenolic compound that is considered to be a bioactive component of turmeric. Since ancient times it has been an integral part of ancient herbal medicine. Nowadays, it is widely used in medicine and in diet supplements. Structurally, curcumin exists in keto and enol tautomeric forms due to intra-molecular hydrogen bonding between keto carbonyl oxygen and an enolic hydrogen atom (1). Possible therapeutic potential of curcumin was revealed in the last decades. Different studies have explained its efficacy against various types of cancers such as chemo resistant colon cancer cells, esophageal cancers, thyroid carcinomas, skin cancer (2) and as a potent anti-inflammatory agent (3). Curcumin regulates various growth factors, protein kinases, inflammatory cytokines and transcription factors to suppress the metastases and proliferation of human tumors (4). Other than anticancer and antitumor activities, it has also shown its effects against a variety of diseases such as respiratory tract infection, hepatic steatosis, skin photoageing, Parkinson's disease, pathogenesis of obesity, diabetes, HIV-associated diarrhea and Alzheimer's disease, through inhibition of amyloid beta oligomer formation (5-8). The structure-activity relationship studies of curcumin molecule against different biological targets have indicated that the presence of two phenyl rings with a C-7 linker with ketoenol function (C=O groups as hydrogen acceptors and C-4 as a hydrogen donor) are most important for its biological activities. However, unsaturation in the linker (conformational flexibility) is important for its antitumor/anticancer activity but not for redox regulatory or apoptotic activities (9). Synthetic methodology to...