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Natural phillipsite (N.Ph) was hybridized with cellulose fibers to produce a safe biocomposite (CF/N.Ph) as an enhanced delivery structure of traditional oxaliplatin (OXPN) chemotherapy during the treatment stages of colorectal cancer cells.

A FeOx/NiOx/Pt catalyst was recommended for formic acid electro-oxidation; the essential anodic reaction in direct formic acid fuel cells.

According to WHO warnings, the antibiotic resistance crisis is a severe health issue in the 21st century, attributed to the overuse and misuse of these medications. Consequently, the dramatic spreading rate of the drug-resistant microbial pathogens strains. The microbiological, biochemical tests and antibiotic sensitivity identified the bacteria's multi-drug resistance (MDR). About 150 different clinical samples were taken from hospitalized patients, both males, and females, ranging from 9 to 68 years. Gram-negative strains were (70.0%), while Gram-positive isolates were (30.0%). Among sixteen antibiotics, antibiotic susceptibility of imipenem was found to be the most efficient drug against most of the Gram-negative and Gram-positive isolates, followed by meropenem, depending on the culture and sensitivity results. All the experimental bacteria showed multidrug-resistant phenomena. In this study, green synthesized silver (Cur-Ag NPs) and zinc oxide (Cur-ZnO NPs) nanoparticles in the presence of curcumin extract. In addition, their physicochemical properties have been characterized using different techniques such as UV-Vis spectroscopy, transmission electron microscope (TEM), X-ray diffraction (XRD), Fourier transform infrared (FT-IR), and colloidal properties techniques. Furthermore, curcumin-capped silver nanoparticles (AgNPs) exhibited solid antimicrobial action against the experimental bacterial isolates, except

Natural products and traditional medicine products with known safety profiles are a promising source for the discovery of new drug leads. Natural products as sesame were reported to exhibit potential to protect from COVID-19 disease. In our study, the total methanolic extract of Sesamum indicum L. seeds (sesame) were led to isolation of seven known compounds, five lignan; sesamin 1, sesamolin 2, pinoresinol 3, hydroxymatairesinol 6, spicatolignan 7, together with two simple phenolic compounds; ferulic acid 4 and vanillic acid 5. All isolated compounds were evaluated in silico against three important SARS-CoV-2 protein targets; main protease (Mpro), papain-like protease (PLpro) and RNA-dependent RNA polymerase (RdRp) which possessed crucial role in replication and proliferation of the virus inside the human cell. The results revealed that compound 6 has the high affinity against the three main proteins, specially towards the SARS-CoV-2 Mpro that exceeded the currently used SARS-CoV-2 Mpro inhibitor darunavir as well as, exhibiting a similar binding energy at SARS CoV-2 PLpro when compared with the co-crystallized ligand. This activity continued to include the RdRp as it displayed a comparable docking score with remdesivir. Inferiorly, compounds 1 and 2 showed also similar triple inhibitory effect against the three main proteins while compound 7 exhibited a dual inhibitory effect against SARS CoV-2 PLPro and RdRp. Further molecular dynamic simulation experiments were performed to validate these docking experiments and to calculate their binding free energies (ΔGs). Compounds 1, 2, 3, 6, and 7 showed comparable binding stability inside the active site of each enzyme with ΔG values ranged from −4.9 to −8.8 kcal mol−1. All the compounds were investigated for their ADME and drug likeness properties, which showed acceptable ADME properties and obeying Lipinski's rule of five parameters. It can be concluded that the isolated compounds from sesame lignans could be an alternative source for the development of new natural leads against COVID-19.

Wild plants growing in the Egyptian deserts are facing abiotic stress, which can lead to interesting & safe natural products possessing potential chemical profiles. Consequently, our study was designed to assess the phytochemical composition of the aerial parts of Limonium tubiflorum (family Plumbaginaceae) growing wild in Egypt for the first time. In addition, in silico screening and molecular dynamic simulation of all isolated phytoconstituents were run against the main protease (M-pro) and spike glycoprotein SARS-CoV-2 targets which displayed a crucial role in the replication of this virus. Our findings showed that the phytochemical investigation of 70% ethanol extract of L. tubiflorum aerial parts afforded six known flavonoids;myricetin 3-O-(2 ''-galloyl)-beta-D-galactopyranoside (1), myricetin 3-O-(2 ''-galloyl)-alpha-L-rhamnopyranoside (2), myricetin 3-O-(3 ''-galloyl)-alpha-L-rhamnopyranoside (3), myricetin 3-O-beta-D-galactopyranoside (5), apigenin (6), myricetin (7), along with two known phenolic acid derivatives;gallic acid (4) and ethyl gallate (8). Docking studies revealed that compounds (1) & (2) were the most effective compounds with binding energies of -17.9664 & -18.6652 kcal mol(-1) against main protease and -18.9244 & -18.9272 kcal mol(-1) towards spike glycoprotein receptors, respectively. The molecular dynamics simulation experiment agreed with the docking study and reported stability of compounds (1) and (2) against the selected targets which was proved by low RMSD for the tested components. Moreover, the structure-activity relationship revealed that the presence of the galloyl moiety is necessary for enhancement of the activity. Overall, the galloyl substructure of myricetin 3-O-glycoside derivatives (1 and 2) isolated from L. tubiflorum may be a possible lead for developing COVID-19 drugs. Further, in vitro and in vivo assays are recommended to support our in silico studies.

Two-dimensional (2D) materials have opened new avenues for the fabrication of ultrathin, transparent, and flexible functional devices. However, the conventional inorganic graphene analogues are either semiconductors or insulators with low electronic conductivity, hindering their use as supercapacitor electrode materials, which require high conductivity and large surface area. Recently, 2D charge density wave (CDW) materials, such as 2D chalcogenides, have attracted extensive attention as high performance functional nanomaterials in sensors, energy conversion, and spintronic devices. Herein, TaS

Metabolic profiling of the crude methanolic extract of Ficus benghalensis leaves has revealed the presence of different phenolic and nitrogenous compounds including cerebrosides and tetrapyrrole pigments. A phytochemical study of the ethyl acetate fraction resulted in the identification of three known compounds, namely carpachromene (1), alpha amyrine acetate (2), and mucusoside (3) together with one new fatty acid glycoside, named 2-O-α-L-rhamnopyranosyl-hexacosanoate-β-D-glucopyranosyl ester (4). The compounds were identified using 1D, 2D NMR, and HR-ESIMS techniques as well as via comparison to other literature. Studies on the acetylcholinesterase inhibition potential and antioxidant activity were carried out on the total methanolic leaf extract, ethyl acetate fraction, and the isolated compounds. The results revealed the potent acetylcholinesterase inhibition of mucusoside alongside a new compound. Docking studies were also performed to confirm the possible interaction between the isolated compounds and acetylcholinesterase accompanying Alzheimer's disease progress.

3′-Hydroxy-4′-methoxy-chroman-7-O-β-D-glucopyranoside 4 was first isolated from a natural source, together with three known compounds, the ferulic acid heptyl ester 1, naringenin 2, and 4,2′,4′-trihydroxy-6′-methoxychalcone-4′-O-β-D-glucopyranoside 3, which were isolated from peach [Prunus persica (L.) Batsch] fruits. These compounds were subjected to different virtual screening strategies in order to examine their activity to combat the COVID-19 outbreak. The study design composed of some major aspects: (a) docking with main protease (Mpro), (b) docking with spike protein, (c) 3D shape similarity study (Rapid Overlay Chemical Similarity-ROCS) to the clinically used drugs in COVID-19 patients, and finally, (d) the rule of five and the estimated pre-ADMT properties of the separated flavonoids. Docking study with Mpro of SARS-CoV-2 (PDB ID:6LU7, and 6Y2F) showed that compound 3, its aglycone part, and compound 4 have a strong binding mode to a protease receptor with key amino acids, especially Gln:166AA, and having a similar docking pose to co-crystalized ligands. Docking with the spike protein of SARS-CoV-2 illustrated that compounds 3 and 4 have a good binding affinity to PDB ID:6VSB through the formation of HBs with Asp:467A and Asn:422A. According to ROCS analysis, compounds 1, 3, and 4 displayed high similarities to drugs that prevent SARS-Co2 entry to the lung cells or block the inflammatory storm causing lung injury. Compounds 3 and 4 are good candidates for drug development especially because they showed predicted activity against SARS-CoV-2 through different mechanisms either by preventing genome replication or by blocking inflammatory storm that trigger lung injury. These compounds were isolated from peach fruit, and the study supports data and continues with the recommendation of peach fruits in controlling and managing COVID-19 cases.

Wild plants growing in the Egyptian deserts are facing abiotic stress, which can lead to interestingsafe natural products possessing potential chemical profiles. Consequently, our study was designed to assess the phytochemical composition of the aerial parts of

A simple method is demonstrated to prepare functionalized spongy graphene/hydrogenated titanium dioxide (FG-HTiO2) nanocomposites as interconnected, porous 3-dimensional (3D) network crinkly sheets. Such a 3D network structure provides better contact at the electrode/electrolyte interface and facilitates the charge transfer kinetics. The fabricated FG-HTiO2 was characterized by X-ray diffraction (XRD), FTIR, scanning electron microscopy (FESEM), Raman spectroscopy, thermogravimetric analysis (TGA), UV-Vis absorption spectroscopy, and transmission electron microscopy (TEM). The synthesized materials have been evaluated as supercapacitor materials in 0.5 M H2SO4 using cyclic voltammetry (CV) at different potential scan rates, and galvanostatic charge/discharge tests at different current densities. The FG-HTiO2 electrodes showed a maximum specific capacitance of 401 F g−1 at a scan rate of 1 mV s−1 and exhibited excellent cycling retention of 102% after 1000 cycles at 100 mV s−1. The energy density was 78.66 W h kg−1 with a power density of 466.9 W kg−1 at 0.8 A g−1. The improved supercapacitor performance could be attributed to the spongy graphene structure, adenine functionalization, and hydrogenated titanium dioxide.

Metabolic profiling of the crude methanolic extract of

We report on the structural, electrical, and transport properties of high quality CVD-fabricated n-GaN nanorods (NRs)/p-Si heterojunction diodes. The X-ray diffraction (XRD) studies reveal the growth of hexagonal wurtzite GaN structure. The current–voltage (I–V) characteristics of the n-GaN NRs/p-Si heterojunction were measured in the temperature range of 300–475 K. The ideality factor (n) and zero-bias barrier height (ϕB0) are found to be strongly temperature-dependent. The calculated values of ϕB0 are 0.95 and 0.99 eV according to Gaussian distributions (GD) and modified Richardson for GD, respectively, which are in good agreement with the band offset of GaN/Si (0.95 eV). A Richardson constant of 37 cm−2 K−2 was obtained from the modified Richardson plot, which is close to the theoretical value for p-Si (32 cm−2 K−2). The Gaussian distributions (GD) of inhomogeneous barrier height (BHs) and modified Richardson for GD of BHs with TE have also been used to explain the obtained transport properties.

3'-Hydroxy-4'-methoxy-chroman-7

In this study, we utilize a density functional theory-machine learning framework to develop a high-throughput screening method for designing new molecular electrode materials. For this purpose, a density functional theory modeling approach is employed to predict basic quantum mechanical quantities such as redox potentials, and electronic properties such as electron affinity, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), for a selected set of organic materials. Both the electronic properties and structural information, such as the numbers of oxygen atoms, lithium atoms, boron atoms, carbon atoms, hydrogen atoms, and aromatic rings, are considered as input variables for the machine learning-based prediction of redox potentials. The large-set of input variables are further downsized using a linear correlation analysis to have six core input variables, namely electron affinity, HOMO, LUMO, HOMO-LUMO gap, the number of oxygen atoms and the number of lithium atoms. The artificial neural network trained using the quasi-Newton method demonstrates a capability for accurately estimating the redox potentials. From the contribution analysis, in which the influence of each input on the target are accessed, we highlight that the electron affinity has the highest contribution to redox potential, followed by the number of oxygen atoms, HOMO-LUMO gap, the number of lithium atoms, LUMO, and HOMO, in order.

We report on the optimization of electrospun TiO2–CuO composite nanofibers as low-cost and stable photocatalysts for visible-light photocatalytic water splitting. The effect of different annealing atmospheres on the crystal structure of the fabricated nanofibers was investigated and correlated to the photocatalytic activity of the material. The presence of CuO resulted in narrowing the bandgap of TiO2 and shifting the absorption edge into the visible region of the light spectrum. The effect of incorporating CuO within TiO2 nanofibers on the crystal structure and composition was also investigated using X-ray diffraction (XRD), electron paramagnetic resonance (EPR), and X-ray photoelectron spectroscopy (XPS) techniques. The fabricated TiO2–CuO composite nanofibers showed 117% enhancement in the amount of hydrogen evolved during the photocatalytic water splitting process compared to pure TiO2. This enhancement was related to the created shallow defect states that facilitate charge transfer from TiO2 to CuO and distinct characteristics of the composite nanofibers, such as the high surface area and directional charge transfer. The study showed that Cu is a promising alternative to noble metals as a catalyst in photocatalytic water splitting, with the advantage of being an Earth abundant element and a relatively cheap material.

We report on the synthesis of manganese cobalt ferrite (MnCoFeO4) nanoparticles via a simple one-pot co-precipitation method and their characterization through energy-dispersive spectroscopy (EDS), X-ray diffraction (XRD), high-resolution transmission electron microscopy (HR-TEM), Fourier transform infrared (FT-IR) spectroscopy and N2 adsorption/desorption techniques. The MnCoFeO4 supercapacitor showed the maximum specific capacitance of 675 F g−1 at a scan rate of 1 mV s−1. Its energy and power densities were 18.85 W h kg−1 and 337.50 W kg−1, respectively, at a current density of 1.5 A g−1. The cyclic stability was scrutinized via galvanostatic charging/discharging (GCD) and electrochemical impedance spectroscopy (EIS). The degradation of the supercapacitive performance was only 7.14% after 1000 GCD cycles, indicating an excellent long-term stability. The equivalent series resistance (ESR) remained nearly constant even after 1000 GCD cycles.

In this paper, we report an easy and relatively cost effective fabrication technique of a wide band omnidirectional antireflective black silicon surface based on silicon nanowires (SiNWs). An effective and economical one step silver electroless catalytic etching method in an aqueous solution of AgNO3 and HF is used for the synthesis of the black silicon surface. The formation mechanism for SiNW arrays is explained in terms of a localized nanoelectrochemical cell. The length and diameter of the nanowires were controllable as we found a commensurate relationship between dimensions and the etching time. Different sample sizes were used to prove the technique's large scale production potential. Wide range near zero reflection is reported in the visible region due to the strong trapping and antireflective properties in addition to a wide angle up to ±60°. Raman scattering measurements confirmed the quantum size effect and phonon scattering in the fabricated structure with different diameters. A black silicon surface based on solid and porous SiNWs shows promising potential for photovoltaic, optoelectronic and energy storage applications.

A binuclear Cu(I) complex containing a N′,N′-bis{(1H-indol-3-yl)methylene}oxalohydrazide (H2bioh) ligand has been synthesized and characterized. The molecular structures of the synthesized compounds have been determined by single crystal X-ray diffraction. The crystal structures are stabilized by inter- and intra-molecular π–π stacking and C–H⋯π interactions. The Cu(I)-complex has successfully been employed as an efficient catalyst for one-pot operation involving the azide–chalcone click reaction and subsequent arylation has been developed. The complex exhibits excellent catalytic activity with significantly low catalyst loading. The overall process is insensitive to air and moisture and can be manipulated under ambient temperature with operational ease.

We show the crossing of small sized water soluble fluorescent carbon nano onion (wsCNO) through the blood brain barrier (BBB) in the Cerebral Autosomal-Dominant Arteriopathy with Subcortical Infarcts and Leukoencephalopathy (CADASIL) murine model as well as in glioblastoma multiforme (GBM) induced mice. It is readily excreted from the body after a few days suggesting its possible use as cargo in drug delivery.

We report density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations on a novel organic ligand and a novel class of ruthenium complexes; cis-RuL2X2 with L = 2,2′-bipyridine-6,6′-bis ethyl ester phosphonate and phosphonic acid, X = Cl, CN or NCS. The calculations show that cis-configurations are more stable than the trans-counterparts. The DFT results have been used to help design such novel complexes for potential use as sensitizers. We demonstrate the opportunity to synthesize such complexes with high purity. The synthesis of these complexes relies on the preparation of the key intermediates cis-Ru(2,2′-bipyridine-6,6′-bisdiethyl ester phosphonate)Cl2. These complexes were characterized by 1H, 13C, and 31P NMR, elemental analysis and FTIR spectroscopy. The NCS complex shows the smallest optical band gap followed by the Cl and CN complexes, respectively, with the highest performance upon use as a sensitizer in dye-sensitized solar cells.

Graphene oxide, (GO), present in low grade coal, formed under the natural coalification of plants is extracted by leaching with cold nitric acid. A similar easy extraction of GO is followed for wood charcoal. Such GO sheets are thermally not very stable and on aging are fragmented into small spherical shapes. These can be solubilized in 10% NaOH and reprecipitated by adjusting the pH to around 7. Further purification could be achieved by extracting with ethanol as these shapes are highly soluble. This GO is larger than a graphene quantum dot and can be folded into a closed fist form and it is shown to entrap tetraphenylporphyrin (TPP). The TPP in the composite is not soluble in dichloromethane whereas free TPP is highly soluble. Such a GO–TPP composite retains the properties of pure GO as it is soluble in ethanol in which free TPP is insoluble. It is shown that in phosphate buffered saline (PBS, pH, 6.8) this composite is soluble and remained intact. At a higher pH of PBS buffer it releases all entrapped TPP by opening the clenched fist form. Similarly the drug donepezil, used in Alzheimer’s treatment gets entrapped by GO which is also released at a higher pH, 7.4. The clenched fist form of corrugated GO is related to the pH dependent epoxide dominated structure as proposed by Hofmann and Holst’s model and the open structure may be dominated by hydroxyl groups (enol) following Ruess’s model. Such pH dependent inter-conversion uniquely enables GO to act as a Trojan horse in carrying and releasing a drug molecule under a physio-compatible environment.