A comparative survey between cascade correlation neural network (CCNN) and feedforward neural network (FFNN) machine learning models for forecasting suspended sediment concentration.

Suspended sediment concentration prediction is critical for the design of reservoirs, dams, rivers ecosystems, various operations of aquatic resource structure, environmental safety, and water management. In this study, two different machine models, namely the cascade correlation neural network (CCNN) and feedforward neural network (FFNN) were applied to predict daily-suspended sediment concentration (SSC) at Simga and Jondhara stations in Sheonath basin, India. Daily-suspended sediment concentration and discharge data from 2010 to 2015 were collected and used to develop the model to predict suspended sediment concentration. The developed models were evaluated using statistical indices like Nash and Sutcliffe efficiency coefficient (NES), root mean square error (RMSE), Willmott's index of agreement (WI), and Legates-McCabe's index (LM), supplemented by a scatter plot, density plots, histograms and Taylor diagram for graphical representation. The developed model was evaluated and compared with CCNN and FFNN. Nine input combinations were explored using different lag-times for discharge (Qt-n) and suspended sediment concentration (St-n) as input variables, with the current suspended sediment concentration as the desired output, to develop CCNN and FFNN models. The CCNN4 model with 4 lagged inputs (St-1, St-2, St-3, St-4) outperformed the other developed models with the lowest RMSE = 95.02 mg/l and the highest NES = 0.0.662, WI = 0.890 and LM = 0.668 for the Jondhara Station while the same CCNN4 model secure as the best with the lowest RMSE = 53.71 mg/l and the highest NES = 0.785, WI = 0.936 and LM = 0.788 for the Simga Station. The result shows the CCNN model was better than the FFNN model for predicting daily-suspended sediment at both stations in the Sheonath basin, India. Overall, CCNN showed better forecasting potential for suspended sediment concentration compared to FFNN at both stations, demonstrating their applicability for hydrological forecasting with complex relationships.

White-light emission in Yb3+/Er3+/Tm3+- and Yb3+/Er3+/Tm3+/Ho3+-dopedα-NiMoO4nanoparticles.

Yb3+/Er3+/Tm3+- and Yb3+/Er3+/Tm3+/Ho3+-dopedα-NiMoO4nanoparticles were synthesized using a microwave hydrothermal method and studied for white-light emission under 980 nm laser diode excitation. White upconversion (UC) light was successfully obtained with the appropriate control of blue, green, and red emissions by successfully tuning the Er3+and Ho3+concentrations in Yb3+/Er3+/Tm3+- and Yb3+/Er3+/Tm3+/Ho3+-dopedα-NiMoO4, respectively. In addition, the white color emission was shown by the CIE chromaticity coordinates of samples. The energy transfer mechanisms are explained in detail based on the emission spectra and pump power density-dependent UC luminescence intensity in rare earth (Yb3+/Er3+/Tm3+and Yb3+/Er3+/Tm3+/Ho3+)-dopedα-NiMoO4nanoparticles. The results indicate that Yb3+/Er3+/Tm3+- and Yb3+/Er3+/Tm3+/Ho3+-dopedα-NiMoO4nanoparticles can be good candidates for white-light devices.

Enhancement of NOx photo-oxidation by Fe- and Cu-doped blue TiO2.

The present work is focused on the removal of NOx with reduced blue TiO2 with Fe (blue Fe-TiO2)- and Cu (blue Cu-TiO2)-doped photocatalyst. TiO2 was reduced via lithium in EDA (blue TiO2). Fe and Cu ions were doped in the reduced TiO2 (blue Fe-TiO2 and blue Cu-TiO2). The material resulted in a core-shell structure of amorphous and anatase phase. XPS suggests the existence of Ti3+ species and oxygen vacancies within the structure of TiO2. Additionally, valence bond (VB)-XPS shows the generation of intermediate levels at the band edge of the doped photocatalyst. Photocurrent, electrochemical impedance spectroscopy and cyclic voltammetry confirmed the enhanced charge-separation process in doped reduced TiO2. The photocatalysts were tested for the photo-oxidation of NOx. Blue Fe-TiO2 reveals the efficiency of 70% for NO elimination and 44.74% for NO2 formation. The improved efficiency of the doped photocatalyst is related to the re-engineered structure with Ti3+ species, oxygen vacancies, and charge traps. Electron spin resonance (ESR) measurement was carried out for blue Fe-TiO2 to confirm the formation of reactive oxygen species (ROS). Furthermore, ion chromatography was used to investigate the mechanism of NOx oxidation. In conclusion, the doped blue TiO2 has a strong tendency to photo-oxidize NOx gasses.

Understanding Mechanism of Photocatalytic Microbial Decontamination of Environmental Wastewater.

Several photocatalytic nanoparticles are synthesized and studied for potential application for the degradation of organic and biological wastes. Although these materials degrade organic compounds by advance oxidation process, the exact mechanisms of microbial decontamination remains partially known. Understanding the real mechanisms of these materials for microbial cell death and growth inhibition helps to fabricate more efficient semiconductor photocatalyst for large-scale decontamination of environmental wastewater or industries and hospitals/biomedical labs generating highly pathogenic bacteria and toxic molecules containing liquid waste by designing a reactor. Recent studies on microbial decontamination by photocatalytic nanoparticles and their possible mechanisms of action is highlighted with examples in this mini review.

Exploring clotrimazole-based pharmacophore: 3D-QSAR studies and synthesis of novel antiplasmodial agents.

We report herein the generation and validation of a 3D-QSAR model based on a set of antimalarials previously described by us and characterized by a clotrimazole-based pharmacophore. A novel series of derivatives was synthesized and showed activity against Plasmodium falciparum chloroquine-sensitive (CQ-S) and chloroquine-resistant (CQ-R) strains. Gratifyingly, compounds 35a-c showed interesting activity against P. falciparum CQ-R strains with improved predicted physico-chemical properties.

Sonochemical synthesis of solar-light-driven Ag°-PbMoO4 photocatalyst.

Ag°-PbMoO4 photocatalysts were synthesized by facile sonochemical method with different mol.% of Ag nanoparticles dispersed on the surface of PbMoO4. The synthesized powders were characterized by X-ray Diffraction (XRD) Spectroscopy, X-Ray Photoelectron Spectroscopy (XPS), Transmission Electron Microscopy (TEM), and Diffuse Reflectance Spectroscopy (UV-vis DRS) to investigate the crystal structure, morphology, chemical composition, and optical properties of the photocatalyst. Photocatalytic activities of the Ag°-PbMoO4 samples were evaluated by the degradation of Indigo Carmine (IC) dye under simulated solar light irradiation. It has been observed that the sample containing 0.3 mol.% of Ag showed the best photocatalytic activity as compared to other samples. The results suggest that the dispersion of Ag nanoparticles on the surface of PbMoO4 significantly enhances the photocatalytic activity of PbMoO4. Increase in photocatalytic activity of Ag°-PbMoO4 photocatalyst has been explained on the basis of surface plasmon resonance (SPR) effect caused by the silver nanoparticles present in the photocatalyst.

Optimization of 4-aminoquinoline/clotrimazole-based hybrid antimalarials: further structure-activity relationships, in vivo studies, and preliminary toxicity profiling.

Despite recent progress in the fight against malaria, the emergence and spread of drug-resistant parasites remains a serious obstacle to the treatment of infections. We recently reported the development of a novel antimalarial drug that combines the 4-aminoquinoline pharmacophore of chloroquine with that of clotrimazole-based antimalarials. Here we describe the optimization of this class of hybrid drug through in-depth structure-activity relationship studies. Antiplasmodial properties and mode of action were characterized in vitro and in vivo, and interactions with the parasite's 'chloroquine resistance transporter' were investigated in a Xenopus laevis oocyte expression system. These tests indicated that piperazine derivatives 4b and 4d may be suitable for coadministration with chloroquine against chloroquine-resistant parasites. The potential for metabolism of the drugs by cytochrome P450 was determined in silico, and the lead compounds were tested for toxicity and mutagenicity. A preliminary pharmacokinetic analysis undertaken in mice indicated that compound 4b has an optimal half-life.

Pyrroloquinoxaline hydrazones as fluorescent probes for amyloid fibrils.

Here we describe the identification and preliminary characterization of a new class of pyrrolo(imidazo)quinoxaline hydrazones as florescent probes for Aß(1-42) fibrils. All the newly developed compounds were able to bind amyloid fibrils formed in vitro and some of them displayed an increase of their fluorescence upon binding. When tested on brain tissue preparations presenting Aß deposits, the described hydrazones selectively stained amyloid structures and did not display aspecific binding. The hydrazones did not show antifibrillogenic activity and electron microscopy analysis revealed that they do not interfere with fibrils structure. The described pyrrolo(imidazo)quinoxalines could be useful for studying amyloid structures in vitro. Moreover, their experimentally proven ability to cross the blood-brain barrier in mouse opens the possibility of developing these compounds as potential amyloid imaging agents for in vivo applications.

Combining 4-aminoquinoline- and clotrimazole-based pharmacophores toward innovative and potent hybrid antimalarials.

Antimalarial agents structurally based on novel pharmacophores, synthesized by low-cost synthetic procedures and characterized by low potential for developing resistance are urgently needed. Recently, we developed an innovative class of antimalarials based on a polyaromatic pharmacophore. Hybridizing the 4-aminoquinoline or the 9-aminoacridine system of known antimalarials with the clotrimazole-like pharmacophore, characterized by a polyarylmethyl group, we describe herein the development of a unique class (4a-l and 5a-c) of antimalarials selectively interacting with free heme and interfering with Plasmodium falciparum (Pf) heme metabolism. Combination of the polyarylmethyl system, able to form and stabilize radical intermediates, with the iron-complexing and conjugation-mediated electron transfer properties of the 4(9)-aminoquinoline(acridine) system led to potent antimalarials in vitro against chloroquine sensitive and resistant Pf strains. Among the compounds synthesized, 4g was active in vivo against P. chabaudi and P. berghei after oral administration and, possessing promising pharmacokinetic properties, it is a candidate for further preclinical development.

Selective targeting of the HIV-1 reverse transcriptase catalytic complex through interaction with the "primer grip" region by pyrrolobenzoxazepinone non-nucleoside inhibitors correlates with increased activity towards drug-resistant mutants.

PBO (pyrrolobenzoxazepinone) derivatives are non-nucleoside reverse transcriptase inhibitors (NNRTIs), which display a selective interaction with the catalytic ternary complex of HIV-1 reverse transcriptase (RT) and its substrates. In order to develop novel PBOs with improved resistance profiles, we synthesised additional PBO derivatives, specifically designed to target highly conserved residues in the beta12-beta13 hairpin, the so-called "primer grip" region of HIV-1 RT. Here, we investigated the biochemical and enzymological mechanism of inhibition of HIV-1 RT wild type and carrying NNRTIs-resistance mutations, by these derivatives. Our kinetic analysis indicates that the ability of PBOs to selectively target the catalytic ternary complex of RT with its substrates directly correlates with greatly reduced sensitivity to NNRTIs-resistance mutations, particularly the K103N substitution. Molecular modeling and docking studies provided an explanation for this correlation at the structural level.

Clotrimazole scaffold as an innovative pharmacophore towards potent antimalarial agents: design, synthesis, and biological and structure-activity relationship studies.

We describe herein the design, synthesis, biological evaluation, and structure-activity relationship (SAR) studies of an innovative class of antimalarial agents based on a polyaromatic pharmacophore structurally related to clotrimazole and easy to synthesize by low-cost synthetic procedures. SAR studies delineated a number of structural features able to modulate the in vitro and in vivo antimalarial activity. A selected set of antimalarials was further biologically investigated and displayed low in vitro toxicity on a panel of human and murine cell lines. In vitro, the novel compounds proved to be selective for free heme, as demonstrated in the beta-hematin inhibitory activity assay, and did not show inhibitory activity against 14-alpha-lanosterol demethylase (a fungal P450 cytochrome). Compounds 2, 4e, and 4n exhibited in vivo activity against P. chabaudi after oral administration and thus represent promising antimalarial agents for further preclinical development.

Development of piperazine-tethered heterodimers as potent antimalarials against chloroquine-resistant P. falciparum strains. Synthesis and molecular modeling.

The design, synthesis, and antiplasmodial activity of antimalarial heterodimers based on the 1,4-bis(3-aminopropyl)piperazine linker is reported. In this series key structural elements derived from quinoline antimalarials were coupled to fragments capable of coordinating metal ions. Biological evaluation included determination of activity against chloroquine-sensitive and chloroquine-resistant Plasmodium falciparum strains. Some of the novel compounds presented high activity in vitro against chloroquine-resistant strains, more potent than chloroquine and clotrimazole. Computational studies revealed that the activity is likely due to the ability of the compounds to assume a multisite iron coordinating geometry.

Design and synthesis of potent antimalarial agents based on clotrimazole scaffold: exploring an innovative pharmacophore.

Identification of new molecular scaffolds structurally unrelated to known antimalarials may represent a valid strategy to overcome resistance of P. falciparum (Pf) to currently available drugs. We describe herein the investigation of a new polycyclic pharmacophore, related to clotrimazole, to develop innovative antimalarial agents. This study allowed us to discover compounds characterized by a high in vitro potency, particularly against Pf CQ-resistant strains selectively targeting free heme, which are easy to synthesize by low-cost synthetic strategies.

Unexpected formation of hydroxybiphenylmethane derivatives and some new observations on Labat test.

An unexpected synthesis of symmetrical hydroxybiphenylmethanes involving the reaction of 2-hydroxyphenyl benzyl ketones with ethoxymethyl chloride has been observed. Some new interesting observations of Labat test on colorimetric detection of bichalconyloxy, bichalconyl and biflavonylmethanes having oxygenated ortho positions are presented.

A mild conversion of phenylpropropnoid into rare phenylbutanoids: (E)-4-(2,4,5-trimethoxyphenyl)but-1,3-diene and (E)-4-(2,4,5-trimethozypheny)but-1-ene occuring in Zingiber cassumunar.

(E)-4-(2',4',5'-trimethoxyphenyl)but-1,3-diene (4) and (E)-4-(2',4',5'-trimethoxyphenyl)but-1-ene (6), bioactive phenylbutanoids of Zingiber cassumunar, were synthesized exclusively with trans geometry. Treatment of methylmagnesium iodide with (E)-2',4',5'-trimethoxycinnamaldehyde (2), an oxidized product of abundantly available toxic (Z)-phenylpropanoid (1) of Acorus calamus, gave (E)-4-(2',4',5'-trimethoxyphenyl)but-3-en-2-ol (3) which upon dehydration with copper sulphate/silica gel under microwave irradiation for 3 min afforded 4 in 58% yield. Further, catalytic hydrogenation of 4 with 10% Pd/C afforded 4-(2',4',5'-trimethoxyphenyl)butane (5) which upon dehydrogenation with DDQ/SiO2 afforded hypolipidemic 6 in 54% yield.

A mild and convenient procedure for the conversion of toxic beta-asarone into rare phenylpropanoids: 2,4,5-trimethoxycinnamaldehyde and gamma-asarone.

Oxidation of beta-asarone (2) with DDQ gave trans-2,4,5-trimethoxycinnamaldehyde (3), which on treatment with p-toluenesulfonyl hydrazine provided corresponding alpha,beta-unsaturated hydrazone derivative (4). Reduction of 4 with sodium borohydride in acetic acid afforded gamma-asarone (1) in 43% yield.