Formation of palladium nanoparticles in poly (o-methoxyaniline) macromolecule fibers: An in-situ chemical synthesis method

We report here a novel in-situ synthetic method for the preparation of poly (o-methoxyaniline) and palladium nanoparticle composite material. Ortho-Methoxyaniline and palladium acetate were used as the precursors; during the reaction o-methoxyaniline was oxidized and forms poly (o-methoxyaniline) and palladium acetate is reduced forming palladium nanoparticles. IR and Raman spectra provide information on the structure of the polymer. The TEM and SEM analysis are used to determine the size of the nanoparticles and the morphology of the polymer respectively.     

Comparative studies on the oxidative dechlorination of chlorophenols by a superoxide complex

Transition Metal Chemistry - The chlorophenols (CPs), 4-chlorophenol (4-CP), 2,4-dichlorophenol (2,4-DCP) and 2,4,6-trichlorophenol (2,4,6-TCP), are potent environmental hazards. They can be...     

Effect of time dependent morphological parameters of nanoclusters on perikinetic heat conduction and induced micro-convection mechanisms of oxide based nanofluids

The article represents an experimentally supported quantitative analysis to observe the effect of time, temperature, nanoclusters’ morphology, and instantaneous volume fractions on perikinetic heat conduction and Brownian motion-based induced convection mechanisms of oxide (Al₂O₃ and TiO₂, size 25–30 nm) based nanofluids. The appropriate models of thermal conductivity have been introduced to study the effect of various parameters such as; varying volume fractions, suspensions’ stabilities, nanoclusters’ growth, temperature, and the liquid layering. The developed model could predict the thermal conductivity enhancements of nanofluids within the accuracy of ± 0.5% to ± 4.5.0% in the temperature range from 20°C to 50°C.

Abbreviations: DI: De-ionized water; DLS: Dynamic light scattering; XRD: X-rays diffraction; TEM: Transmission electronic microscope; SDBS:Sodium dodecyl benzene sulphonate.

Figure Effect of temperature on the Brownian Reynold number for Al₂O₃-H₂O and TiO₂-H₂O nanofluids.     

Bidirectional carrier aggregation in next-generation radio-over-fiber heterogeneous network based on FBMC

We have projected and verified a bidirectional intra-/inter-radio-access-technology carrier-aggregation method for a next-generation heterogeneous mobile network supported by filter bank multicarrier(FBMC). Successful transmission of intra/inter-band carrier aggregation between five broadband FBMC signals and three bands 4G long-term-evolution-advanced signal over 50 km single-mode fiber plus 10 m free-space is successfully broadcasted by employing an incoherent light-injection scheme in downlink. In uplink, two intra-bands carrier-aggregated wireless local area network Institute of Electrical and Electronics Engineers 802.11 g signal is carried over the equal distance. High receiver sensitivity, low error vector magnitude, and clear constellation diagrams show successful delivery of different wireless services for different consumers. Therefore, the proposed hybrid system should become a potential solution for a future mobile front-haul network because of its low latency and high capacity.     

Coumarinolignans with Reactive Oxygen Species (ROS) and NF-κB Inhibitory Activities from the Roots of Waltheria indica

Seven new coumarinolignans, walthindicins A–F (1a, 1b, 2–5, 7), along with five known analogs (6, 8–11), were isolated from the roots of Waltheria indica. The structures of the new compounds are determined by detailed nuclear magnetic resonance (NMR), circular dichroism (CD) with extensive computational support, and mass spectroscopic data interpretation. Compounds were tested for their antioxidant activity in Human Cervical Cancer cells (HeLa cells). Compounds 1a and 6 showed higher reactive oxygen species (ROS) inhibitory activity at 20 μg/mL when compared with other natural compound-based antioxidants such as ascorbic acid. Considering the role of ROS in nuclear-factor kappa B (NF-κB) activation, compounds 1a and 6 were evaluated for NF-κB inhibitory activity and showed a concentration-dependent inhibition in Human Embryonic Kidney 293 cells (Luc-HEK-293).     

Inhibition of Filamentous Thermosensitive Mutant-Z Protein in Bacillus subtilis by Cyanobacterial Bioactive Compounds

Antibiotic resistance is one of the major growing concerns for public health. Conventional antibiotics act on a few predefined targets and, with time, several bacteria have developed resistance against a large number of antibiotics. The WHO has suggested that antibiotic resistance is at a crisis stage and identification of new antibiotics and targets could be the only approach to bridge the gap. Filamentous Temperature Sensitive-Mutant Z (Fts-Z) is one of the promising and less explored antibiotic targets. It is a highly conserved protein and plays a key role in bacterial cell division by introducing a cytokinetic Z-ring formation. In the present article, the potential of over 165 cyanobacterial compounds with reported antibiotic activity against the catalytic core domain in the Fts-Z protein of the Bacillus subtilis was studied. The identified cyanobacterial compounds were screened using the GLIDE module of Maestro v-2019-2 followed by 100-ns molecular dynamics (MD) simulation. Ranking of the potential compound was performed using dock score and MMGBSA based free energy. The study reported that the docking score of aphanorphine (−6.010 Kcalmol⁻¹) and alpha-dimorphecolic acid (ADMA) (−6.574 Kcalmol⁻¹) showed significant role with respect to the reported potential inhibitor PC190723 (−4.135 Kcalmol⁻¹). A 100 ns MD simulation infers that Fts-Z ADMA complex has a stable conformation throughout the progress of the simulation. Both the compounds, i.e., ADMA and Aphanorphine, were further considered for In-vitro validation by performing anti-bacterial studies against B. subtilis by agar well diffusion method. The results obtained through In-vitro studies confirm that ADMA, a small molecule of cyanobacterial origin, is a potential compound with an antibacterial activity that may act by inhibiting the novel target Fts-Z and could be a great drug candidate for antibiotic development.     

QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking,MD Simulation and MMGBSA

Using 84 structurally diverse and experimentally validated LSD1/KDM1A inhibitors, quantitative structure–activity relationship (QSAR) models were built by OECD requirements. In the QSAR analysis, certainly significant and understated pharmacophoric features were identified as critical for LSD1 inhibition, such as a ring Carbon atom with exactly six bonds from a Nitrogen atom, partial charges of lipophilic atoms within eight bonds from a ring Sulphur atom, a non-ring Oxygen atom exactly nine bonds from the amide Nitrogen, etc. The genetic algorithm–multi-linear regression (GA-MLR) and double cross-validation criteria were used to create robust QSAR models with high predictability. In this study, two QSAR models were developed, with fitting parameters like R² = 0.83–0.81, F = 61.22–67.96, internal validation parameters such as Q²_LOO = 0.79–0.77, Q²_LMO = 0.78–0.76, CCC_cv = 0.89–0.88, and external validation parameters such as, R2ext = 0.82 and CCCex = 0.90. In terms of mechanistic interpretation and statistical analysis, both QSAR models are well-balanced. Furthermore, utilizing the pharmacophoric features revealed by QSAR modelling, molecular docking experiments corroborated with the most active compound’s binding to the LSD1 receptor. The docking results are then refined using Molecular dynamic simulation and MMGBSA analysis. As a consequence, the findings of the study can be used to produce LSD1/KDM1A inhibitors as anticancer leads.     

QSAR,Molecular Docking,MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer Leads

ALK tyrosine kinase ALK TK is an important target in the development of anticancer drugs. In the present work, we have performed a QSAR analysis on a dataset of 224 molecules in order to quickly predict anticancer activity on query compounds. Double cross validation assigns an upward plunge to the genetic algorithm–multi linear regression (GA-MLR) based on robust univariate and multivariate QSAR models with high statistical performance reflected in various parameters like, fitting parameters; R² = 0.69–0.87, F = 403.46–292.11, etc., internal validation parameters; Q²_LOO = 0.69–0.86, Q²_LMO = 0.69–0.86, CCC_cv = 0.82–0.93, etc., or external validation parameters Q²_F1 = 0.64–0.82, Q²_F2 = 0.63–0.82, Q²_F3 = 0.65–0.81, R²_ext = 0.65–0.83 including RMSE_tr < RMSE_cv. The present QSAR evaluation successfully identified certain distinct structural features responsible for ALK TK inhibitory potency, such as planar Nitrogen within four bonds from the Nitrogen atom, Fluorine atom within five bonds beside the non-ring Oxygen atom, lipophilic atoms within two bonds from the ring Carbon atoms. Molecular docking, MD simulation, and MMGBSA computation results are in consensus with and complementary to the QSAR evaluations. As a result, the current study assists medicinal chemists in prioritizing compounds for experimental detection of anticancer activity, as well as their optimization towards more potent ALK tyrosine kinase inhibitor.     

Homogeneous Palladium Nanoparticles Surface Hosts Catalyzed Reduction of the Chromophoric Azo (–N=N–) Group of Dye,Acid Orange 7 by Borohydride in Alkaline Media

In alkaline media, well‐characterized gelatin‐stabilized palladium (GPd) nanoparticles catalyze the reduction of the azo group containing pollutant dye, Acid Orange 7 (AO7) by sodium borohydride (NaBH₄) to 1‐amino‐2‐napthol and sulfanilic acid. Kinetic observations and detailed FTIR studies suggests that the reaction follows Langmuir–Hinshelwood kinetic model, where during the reaction both AO7 and borohydride are adsorbed on the GPd surface. Plots of lnk_o versus ln[AO7] or ln[NaBH₄] show that the order of reaction with respect to AO7 and NaBH₄ remains almost same over different molar ratios of [NaBH₄]/[AO7]. The catalyzed reaction shows an initial induction period (t₀) due to a surface‐restructuring process of GPd nanoparticles, and (1/t₀) can be defined as the rate of surface restructuring. The activation energy of the catalyzed reaction and energy of the surface‐restructuring process of GPd are estimated as 22 ± 3 and 25 ± 7 kJ M^?1, respectively.