In vivo effects of a selected thiourea derivative 1-(2-chlorobenzoyl)-3-(2,3-dichlorophenyl) against nociception, inflammation and gastric ulcerogenicity: Biochemical, histopathological and in silico approaches.

The current study was designed to investigate the potential of a synthetic therapeutic agent for better management of pain and inflammation, exhibiting minimal to non-existent ulcerogenic effects. The effect of 1-(2-chlorobenzoyl)-3-(2,3-dichlorophenyl) thiourea was assessed through model systems of nociception and anti-inflammatory activities in mice. In addition, the ulcerogenic potential was evaluated in rats using the NSAID-induced pyloric ligation model, followed by histopathological and biochemical analysis. The test was conducted on eight groups of albino rats, comprising of group I (normal saline), groups II and III (aspirin® at doses of 100 mg/kg and 150 mg/kg, respectively), groups IV and V (indomethacin at doses of 100 mg/kg and 150 mg/kg, respectively), and groups VI, VII, and VIII (lead-compound at 15 mg/kg, 30 mg/kg and 45 mg/kg doses, respectively). Furthermore, molecular docking analyses were performed to predict potential molecular target site interactions. The results showed that the lead-compound, administered at doses of 15, 30, and 45 mg/kg, yielded significant reductions in chemically and thermally induced nociceptive pain, aligning with the levels observed for aspirin® and tramadol. The compound also effectively suppressed inflammatory response in the carrageenan-induced paw edema model. As for the ulcerogenic effects, the compound groups displayed no considerable alterations compared to the aspirin® and indomethacin groups, which displayed substantial increases in ulcer scores, total acidity, free acidity, and gastric juice volume, and a decrease in gastric juice pH. In conclusion, these findings suggest that our test compound exhibits potent antinociceptive, anti-inflammatory properties and is devoid of ulcerogenic effects.

Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands.

One homoleptic (1) and three heteroleptic (2-4) palladium(II) complexes were synthesized and characterized by various physicochemical techniques, i.e., elemental analysis, FTIR, Raman spectroscopy, 1H, 13C, and 31P NMR. Compound 1 was also confirmed by single crystal XRD, showing a slightly distorted square planar geometry. The antibacterial results obtained via the agar-well diffusion method for compound 1 were maximum among the screen compounds. All the compounds have shown good to significant antibacterial results against the tested bacterial strains, Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus, except 2 against Klebsiella pneumonia. Similarly, the molecular docking study of compound 3 has shown the best affinity with binding energy scores of -8.6569, -6.5716, and -7.6966 kcal/mol against Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus, respectively. Compound 2 has exhibited the highest activity (3.67 µM), followed by compound 3 (4.57 µM), 1 (6.94 µM), and 4 (21.7 µM) against the DU145 human prostate cancer cell line using the sulforhodamine B (SRB) method as compared to cisplatin (>200 µM). The highest docking score was obtained for compounds 2 (-7.5148 kcal/mol) and 3 (-7.0343 kcal/mol). Compound 2 shows that the Cl atom of the compound acts as a chain side acceptor for the DR5 receptor residue Asp B218 and the pyridine ring is involved in interaction with the Tyr A50 residue via arene-H, while Compound 3 interacts with the Asp B218 residue via the Cl atom. The physicochemical parameters determined by the SwissADME webserver revealed that no blood-brain barrier (BBB) permeation is predicted for all four compounds, while gastrointestinal absorption is low for compound 1 and high for the rest of the compounds (2-4). As concluding remarks based on the obtained in vitro biological results, the evaluated compounds after in vivo studies might be a good choice for future antibiotics and anticancer agents.

New ferrocene integrated amphiphilic guanidines: Synthesis, spectroscopic elucidation, DFT calculation and in vitro α-amylase and α-glucosidase inhibition combined with molecular docking approach.

Three N, N', N″-trisubstituted ferrocenyl guanidines (MG-10, MG-12 and MG-14) were synthesized, characterized by several analytical methods such as FT-IR, 1H and 13C NMR, elemental analysis and UV-visible spectroscopy. These compounds have long chain aliphatic groups therefore their aliphatic nature has been evaluated by determining their critical micelle concentration (CMC). CMC point decreases from 0.036 mM to 0.013 mM with increase in the aliphatic chain length. The quantum mechanical parameters such as the energy of frontier molecular orbitals (EHOMO and ELUMO) and the Mulliken charge distribution on the optimized structures were determined using a DFT/B3LYP method combined with the 6-31G (d,p) basis set in the gas phase. The in vitro antidiabetic activity of synthesized compounds showed that MG-12 has IC50value 23.10 µg/mL against α-amylase while MG-10 has IC50value 27.32 µg/mL against α-glucosidase with the respective standard Acarbose (IC50value 20.12 µg/mL). Theoretical docking analysis demonstrated that MG-10 and MG-12 interacted with α-amylase by 3 types of interaction, including hydrogen bonds, hydrophobic interactions and electrostatic interactions.

Catalytic Oxidation of Toluene into Benzaldehyde and Benzyl Alcohol Using Molybdenum-Incorporated Manganese Oxide Nanomaterials.

Oxidation of toluene (an organic pollutant), into useful chemical products, is of great interest nowadays. However, efficient conversion of toluene under mild and sustainable conditions is a thought-provoking task. Here, we report MnMoO4 nanomaterials (CH1-CH2), synthesized through a very facile solvothermal approach. Catalytic efficiencies of MnMoO4 nanomaterials were evaluated by direct oxidation of toluene via C-H activation. Toluene was converted into benzaldehyde and benzyl alcohol in the presence of H2O2 as an oxidant at 80 °C. The reaction parameters, that is, catalyst dose, time, and toluene concentration, were varied to obtain the optimal conditions for the oxidation process. The 40.62% maximum toluene conversion rate was obtained after 18 h of oxidation activity with 0.06 g of catalyst CH1. A maximum of 78% benzaldehyde selectivity was obtained with 0.06 g of catalyst CH1 after 18 h of toluene oxidation activity. Also, 62.33% benzyl alcohol selectivity was achieved using 0.1 g of catalyst CH1 after 1 h of activity. Several catalytic cycles were run with CH1 to evaluate catalyst reusability. Potential % toluene conversion was obtained for up to six cycles and their turnover frequencies were found to be 1.94-1.01 s-1. FTIR spectra of catalyst CH1 before and after recovery indicate no significant change. The good conversion rate of toluene and efficient selectivity toward benzaldehyde and benzyl alcohol indicates the robustness and high potential of these catalysts to oxidize toluene under a milder, greener, and hazardous chlorine-free environment.

Zinc-Coordination Polymer-Derived Porous Carbon-Supported Stable PtM Electrocatalysts for Methanol Oxidation Reaction.

Porous carbon (PC) is obtained by carbonizing a zinc-coordination polymer (MOF-5) at 950 °C and PtM (M = Fe, Co, Ni, Cu, Zn) nanoparticles (NPs), which are deposited on PC using the polyol method. Structural and morphological characterizations of the synthesized materials are carried out by powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), and high-resolution transmission electron microscopy (HRTEM), and the porosity was determined using a N2 adsorption/desorption technique. The results revealed that PtM NPs are alloyed in the fcc phase and are well dispersed on the surface of PC. The electrochemical results show that PtM/PC 950 catalysts have higher methanol oxidation reaction (MOR) performances than commercial Pt/C (20%) catalysts. After 3000 s of chronoamperometry (CA) test, the MOR performances decreased in the order of Pt1Cu1/PC 950 > Pt1Ni1/PC 950 > Pt1Fe1/PC 950 > Pt1Zn1/PC 950 > Pt1Co1/PC 950. The high MOR activities of the synthesized catalysts are attributed to the effect of M on methanol dissociative chemisorption and improved tolerance of Pt against CO poisoning. The high specific surface area and porosity of the carbon support have an additional effect in boosting the MOR activities. Screening of the first row transition metals (d 5+n , n = 1, 2, 3, 4, 5) alloyed with Pt binary catalysts for MOR shows that Pt with d 8 (Ni) and d 9 (Cu) transition metals, in equivalent atomic ratios, are good anode catalysts for alcohol fuel cells.

Assessing the biological potential of new symmetrical ferrocene based bisthiourea analogues.

In the present work synthesis and characterization of five new bisferrocenyl bisthiourea analogues (G2M, S2M, G3F, G4F and T2M) is reported. UV-Visible and electrochemical studies were performed in order to have optical (absorption maximum, Molar absorption coefficient and optical band gap) and electrochemical parameters (Oxidation/reduction potentials and nature of the electrochemical process) of the compounds. In vitro various biological studies such as antibacterial, antifungal, anti-oxidant and antidiabetic activities were carried out to have comparative overview of the phermacochemical strength of the newly synthesized compounds. Similarly, theoretical analysis was accomplished utilizing density functional theory calculations. DFT/B3LYP (6-31G d, p) technique was used. With a view to explore the structure activity relationship (SAR) of the compounds theoretical docking analysis (against α-amylase, α-glucosidase) was also performed to have pictorial view and understanding of the actual interactions responsible for the activity. S2M displayed best antibacterial activity. Similarly, Antifungal and antidiabetic activities showed G3F as a best candidate, whereas T2M proved to be the best antioxidant agent.

Retention of anions in cobalt hydroxide with Ni substitution to emphasize the role of anions and cations for high current density in oxygen evolution reactions.

Herein, we report the fabrication of remarkably fine nickel-substituted α-Co(OH)2 sheets using an ingenious co-precipitation method at a lower pH value. An α-CoNiOOH sheet retains the parent α-Co(OH)2 structure consisting of both tetrahedral (Td) and octahedral (Oh) sites with the retention of interlayer chloride ions, which is in contrast to the previous reports. The as-synthesized α-CoNiOOH sheet exhibits excellent oxygen evolution reactions (OERs) and produces a current of 10 mA cm-2 at an overpotential of merely 190 mV in an alkaline environment. Moreover, the α-CoNiOOH sheet attains an exceptionally high current density of 100 mA cm-2 at a low overpotential of only 270 mV. Additionally, this electrocatalyst possesses a 33 mV dec-1 Tafel slope with higher values of TOF (11 s-1) and double-layer capacitance (7.76 mF cm-2). This enhancement is attributed partially to the substitution of Ni during the conversion of α-Co(OH)2 to α-CoNiOOH and partially to the exceptionally thin sheets allowing potential octahedral sites for improved oxygen evolution reactions.

i-Propylammonium Lead Chloride Based Perovskite Photocatalysts for Depolymerization of Lignin Under UV Light.

Lignin depolymerization for the purpose of synthesizing aromatic molecules is a growing focus of research to find alternative energy sources. In current studies, the photocatalytic depolymerization of lignin has been investigated by two new iso-propylamine-based lead chloride perovskite nanomaterials (SK9 and SK10), synthesized by the facile hydrothermal method. Characterization was done by Powder X-Ray Diffraction (PXRD), Scanning Electron Microscopy (SEM), UV-Visible (UV-Vis), Photoluminescence (PL), and Fourier-Transform Infrared (FTIR) Spectroscopy and was used for the photocatalytic depolymerization of lignin under UV light. Lignin depolymerization was monitored by taking absorption spectra and catalytic paths studied by applying kinetic models. The %depolymerization was calculated for factors such as catalyst dose variation, initial concentration of lignin, and varying temperatures. Pseudo-second order was the best suited kinetic model, exhibiting a mechanism for lignin depolymerization that was chemically rate controlled. The activation energy (Ea) for the depolymerization reaction was found to be 15 kJ/mol, which is remarkably less than conventional depolymerization of the lignin, i.e., 59.75 kJ/mol, exhibiting significant catalytic efficiencies of synthesized perovskites. Products of lignin depolymerization obtained after photocatalytic activity at room temperature (20 °C) and at 90 °C were characterized by GC-MS analysis, indicating an increase in catalytic lignin depolymerization structural subunits into small monomeric functionalities at higher temperatures. Specifically, 2-methoxy-4-methylphenol (39%), benzene (17%), phenol (10%) and catechol (7%) were detected by GC-MS analysis of lignin depolymerization products.

Stable and Efficient PtRu Electrocatalysts Supported on Zn-BTC MOF Derived Microporous Carbon for Formic Acid Fuel Cells Application.

Highly efficient, well-dispersed PtRu alloy nanoparticles supported on high surface area microporous carbon (MPC) electrocatalysts, are prepared and tested for formic acid oxidation reaction (FAOR). The MPC is obtained by controlled carbonization of a zinc-benzenetricarboxylate metal-organic framework (Zn-BTC MOF) precursor at 950°C, and PtRu (30 wt.%) nanoparticles (NPs) are prepared and deposited via a polyol chemical reduction method. The structural and morphological characterization of the synthesized electrocatalysts is carried out using powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), an energy dispersive X-ray (EDX) technique, and gas adsorption analysis (BET). The FAOR performance of the catalysts is investigated through cyclic voltammetry (CV), chronoamperometry (CA), and electrochemical impedance spectroscopy (EIS). A correlation between high electrochemical surface area (ECSA) and high FAOR performance of the catalysts is observed. Among the materials employed, Pt1Ru2/MPC 950 with a high electrochemical surface area (25.3 m2 g-1) consequently showed superior activity of the FAOR (I r = 9.50 mA cm-2 and J m = 2,403 mA mg Pt - 1 ) at room temperature, with improved tolerance and stability toward carbonaceous species. The superior electrochemical performance, and tolerance to CO-poisoning and long-term stability is attributed to the high surface area carbon support (1,455 m2 g-1) and high percentage loading of ruthenium (20 wt.%). The addition of Ru promotes the efficiency of electrocatalyst by offering FAOR via a bifunctional mechanism.

Ultrafine α-CoOOH Nanorods Activated with Iron for Exceptional Oxygen Evolution Reaction.

Two-dimensional oxyhydroxide materials are proved to be a potential candidate for oxygen evolution reaction (OER). Robust, efficient, and cost-effective electrocatalysts are critical to overcome the sluggish kinetics and high overpotential of OERs. Herein, a simple co-precipitation method followed by solvothermal treatment is used to synthesize Fe-doped α-CoOOH at higher pH under optimum conditions for OER. The α-Fe0.24Co0.76OOH/NF illustrates superior OER electrocatalytic performance and requires an overpotential of only 280 mV to produce a current density of 50 mA cm-2 with excellent stability. The detailed analysis reveals that the exceptional OER performance originates from thin nanorods and partially due to the replacement of Fe in α-CoOOH. This work illustrates the presence of interlayer chloride ions through energy-dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy.

CaO-Promoted Graphene-Supported Palladium Nanocrystals as a Universal Electrocatalyst for Direct Liquid Fuel Cells.

Here, we present the fabrication of a reduced graphene oxide-supported PdCa (PdCa/rGO) alloyed catalyst via a NaBH4 reduction method for direct alcohol fuel cells in basic medium and direct formic acid fuel cells in acidic medium. Powder X-ray diffraction, energy-dispersive X-ray spectroscopy, scanning electron microscopy, transmission electron microscopy, high-resolution transmission electron microscopy, X-ray photoelectron spectroscopy, Brunauer-Emmett-Teller, inductively coupled plasma mass spectrometry, and Raman spectroscopy are used to characterize the PdCa/rGO catalyst. We proved that the calcium oxide significantly enhances the electrocatalytic methanol, ethanol, and formic acid oxidation over the Pd/rGO surface. The obtained mass activities for PdCa/rGO are 4838.06, 4674.70, and 3906.49 mA mg-1 for formic acid, methanol, and ethanol, respectively. Long-term stability, high activity, and high level of tolerance to CO poisoning of the PdCa/rGO electrocatalyst are attributed to the presence of calcium oxide. These results prove that the PdCa/rGO catalyst has improved electrocatalytic performance for the oxidation of formic acid, methanol, and ethanol with reference to the Pd/rGO.

Synthesis of new boswellic acid derivatives as potential antiproliferative agents.

In the current investigation, a series of heterocyclic derivatives of boswellic acids were prepared along with new monomers of 3-O-acetyl-11-keto-ß-boswellic acid (AKBA, 1) 11-keto-ß-boswellic acid (KBA, 2) and several new bis-AKBA and KBA homodimers and AKBA-KBA heterodimers. The effects of these compounds on the proliferation of different human cancer cell lines, viz., FaDu (pharynx carcinoma), A2780 (ovarian carcinoma), HT29 (colon adenocarcinoma), and A375 (malignant melanoma), have been evaluated. Thus, KBA homodimer 21 effectively inhibited the growth of FaDu, A2780, HT29, and A375 cells with EC50 values below 9 µM. In addition, compounds 7, 8, 11, 12, 15, 16, and 17 also exhibited cytotoxic effects for A2780, HT29, and A375 cancer cells. In particular, the pyrazine analog 8 was highly cytotoxic for A375 cancer cells with an EC50 value of 2.1 µM.

Optimization of Ag2O nanostructures with strontium for biological and therapeutic potential.

Pristine- and strontium-doped Ag2O nanoparticles (NPs) were synthesized utilizing the symbolic co-precipitation method, in which sodium hydroxide was used as a precipitating agent. Various instrumentation methods were employed to get an inside view of the synthesized NPs. Powdered X-ray diffraction (PXRD) analysis revealed the existence of high crystallinity and small-sized NPs (an average diameter range of 35-48 nm). Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) displayed spherical and circular disc-shaped morphology of the particles. Energy-dispersive X-ray spectroscopy (EDX) showed the purity of NPs. All the screened metal functionalized Ag2O NPs exhibited excellent cytotoxicity and antibacterial activities, moderate to good antioxidant and antifungal activities in comparison to Ag2O NPs. Furthermore, nanomaterials were evaluated for DNA interaction studies. The results illustrated that by increasing the concentration of dopant, i.e. strontium up to 5%, the binding affinity of the NPs effectively increased, hence causing the structural changes in DNA.

Ferrocene-based anilides: synthesis, structural characterization and inhibition of butyrylcholinesterase.

Twenty-three compounds in two series of ferrocene-based anilides, with the general formula C5H5-Fe-C5H4-C6H4-NH-CO-C6H4-R (where R = H, F, Cl, CH3 and OCH3), have been successfully synthesized. The compounds were characterized by elemental analysis and FTIR, 1H NMR and 13C NMR spectroscopy. Two compounds (M07 and P09) were characterized by X-ray crystallography. Solid state studies indicate that ferrocene derivatives with the conformation of meta amide substituents engage in intermolecular H-bonding, which stabilizes the meta derivatives over their para analogues. The H-bonding takes place when the conformation of the ferrocene changes by rotation around the C-N bond, favoring interactions between two molecules in adjacent layers in the solid state. The potential importance of this H-bonding to the biological effects of these molecules was investigated using both experimental and computational studies. All the compounds were found to inhibit butyrylcholinesterase. The most active compound shows 50% inhibition at a concentration of 9 ± 0.2 µM, similar to the known drug galantamine (with an IC50 of 8 µM). Compounds with the ferrocene moiety meta to the amide linkage were consistently found to be slightly more active than the other structural isomers, suggesting that the H-bonding may only slightly increase the overall affinity for the protein. Computational studies confirmed the limited effects of the H-bonding in the presence and absence of water in the active site of butyrylcholinesterase, supporting the importance of hydrophobicity for inhibitors of this enzyme.

In silico and in vivo investigation of ferrocene-incorporated acyl ureas and homoleptic cadmium carboxylate derivatives for anticonvulsant, anxiolytic, and sedative potential.

In this study different derivatives of ferrocene-incorporated acyl ureas and homoleptic cadmium carboxylates were investigated for potential anticonvulsant, anxiolytic and sedative properties, using in-silico and in-vivo techniques. The molecular docking studies reveled that ferrocene compounds derivative 1-(4-bromobenzoyl)-3-(4-ferrocenylphenyl) urea (PB1) and cadmium compounds derivative bis (diphenylacetato) cadmium (II) (DPAA) exhibit binding affinities against various neurotherapeutic molecular targets involved in epilepsy, anxiety, and sedation. Both PB1 and DPAA showed high binding affinities against protein targets like mammalian shaker voltage dependent potassium channel beta subunit complex, calcium release-activated calcium channel, sodium channel 2A inactivation gate, human sodium/hydrogen exchanger regulatory factor, and gamma amino butyric acid A receptor associated protein. PB1 (2-10 mg/kg) and DPAA (1-5 mg/kg) delayed onset time of pentylenetetrazole-induced myoclonic jerks and tonic-clonic seizures in mice while decreased duration of tonic-clonic seizures, determining the anticonvulsant effect of these compounds. PB1 and DPAA (0.5-1 mg/kg) exhibited anxiolytic effect by increasing time spent and number of animals entries into open arms, while decreasing time spent in dark compartment. Furthermore, PB1 (0.5-1 mg/kg) and DPAA (0.1-1 mg/kg) reduced onset time of sleep and increased duration time of sleep in mice, showing sedative effect. Taken together, our results indicate that aforementioned derivatives of ferrocene and cadmium are potent neurotherapeutic agents possessing anticonvulsant, anxiolytic and sedative properties.

Therapeutic potential of glycyrrhetinic acids: a patent review (2010-2017).

INTRODUCTION: Glycyrrhetinic acids (GAs) viz., 18ß-glycyrrhetinic acid and 18α-glycyrrhetinic acid, are oleanane-type triterpenes having a carboxylic acid group at C-30, and are extracted from the Chines herbal medicine licorice (Glycyrrhiza uralensis). Although the pharmacological properties of GAs have long been known, attention to them has greatly increased in recent times due to their cytotoxic activity. AREAS COVERED: This review represents the patents granted about natural and synthetic glycyrrhetinic acid analogs from January 2010 to December 2017, the advances made by research groups in conjunction with pharmaceutical companies in the discovery of new natural or synthetic glycyrrhetinic acid analogs. EXPERT OPINION: GAs demonstrate excellent cytotoxic, antimicrobial, enzyme inhibitory, antiinflammatory, antioxidant, analgesic, and antiviral effects. It is interesting to note that the C-3(OH) and C30-CO2H functional groups make GAs very attractive lead structures for medicinal scientists since these functionalities allow the generation of further chemical diversity for improved pharmacological effects. Moreover, various GA analogues have been prepared via modification of the C30-CO2H. It is noteworthy that the C-30 amide of GA demonstrated better cytotoxic effects compared to the parent compounds. In addition, GAs have the capability to conjugate with other anticancer drugs or be converted into their halo or amino analogs which is expected to stimulate medicinal chemist to synthesize new lead compounds in cancer drug discovery.

Synthesis, spectroscopic investigation, and DFT study of N,N'-disubstituted ferrocene-based thiourea complexes as potent anticancer agents.

In the present work, the synthesis, characterization (FT-IR, multinuclear (1H and 13C) NMR, AAS, Raman, and elemental analyses), DNA binding (cyclic voltammetry, UV-Vis spectroscopy), and in vitro biological screening of nine new ferrocene-incorporated thioureas (A1-A9) are reported. Furthermore, the single-crystal X-ray structure of compound A8 was also determined. The ferrocene-based N,N'-disubstituted thioureas were derived by allowing the ferrocenyl anilines to react with freshly prepared isothiocyanates under a N2 atmosphere in dry acetone. The DNA binding studies performed by cyclic voltammetry and UV-Vis spectroscopy produced results that are in close agreement with one another for the binding constants (K) and an electrostatic mode of interaction was observed. The DFT/B3LYP method was used to determine the charge distribution and HOMO/LUMO energies of the optimized structure. The DFT calculated HOMO and LUMO energies correlate well with the experimentally determined redox potential values. The synthesized ferrocenyl thioureas exhibited good scavenging activity against the 1,1-diphenyl-2-picrylhydrazyl radical (DPPH). These complexes were also scanned for their in vitro cytotoxic activity against MCF-7 carcinoma cells, and also towards the non-cancerous cell line MCF-10A. The results showed modest cytotoxicity against the subjected cancer cell line compared with a standard chemotherapeutic drug (cisplatin). However, these ferrocenyl derivatives have fewer toxic effects in normal cells.

Synthesis of new triterpenic monomers and dimers as potential antiproliferative agents and their molecular docking studies.

In the current investigation, new monomers of myrrhanone B and lupeolic acid were prepared via reaction of triterpenic acids with linkers in the presence of K2CO3. In addition, new bis-myrrhanone B homodimers, myrrhanone B-myrrhanol B heterodimers, and bis-myrrhanone ß-boswellic acids heterodimer were prepared. Evaluation of these compounds on the proliferation of four different human cancer cell lines, viz., FaDu (pharynx carcinoma), A2780 (ovarian carcinoma), HT29 (colon adenocarcinoma) and A375 (malignant melanoma) has been performed. It is worth mentioning that compounds 4, 7, 8, 10, and 11 possess potent antiproliferative effect towards HT29 cancer cells with IC50 values of 8.1 µM, 5.4 µM, 8.8 µM, 6.8 µM, and 8.2 µM, respectively. In addition, these compounds display good to moderate antiproliferative activities towards A2780 and A375 with IC50 values ranging from 10.4 to 24.2 µM. Moreover, the molecular docking studies of most active compounds (4, 7, 8, 10 and 11) with six anti-cancer drug targets DHFR, VEGFR2, HER-2/neu, CDK6, hCA-IX and LOX also carried, in order to know the mode of binding interaction and energy of this class of compounds.

Superior shuttling of lithium and sodium ions in manganese-doped titania @ functionalized multiwall carbon nanotube anodes.

In order to improve the electrochemical kinetics of anatase titania (TiO2), Mn-doped TiO2 incorporated with functionalized multiwall carbon nanotubes (MWCNTs) has been prepared by a modified hydrothermal method and tested for both lithium (LIB) and sodium-ion battery (SIB) anodes. The size of the TiO2 particles is controlled to ∼35-40 nm, with almost even distribution on the MWCNTs surface. The nanostructuring and appropriate doping of cost-effective manganese into the TiO2 host improved the electrochemical performance in terms of high rate capability and specific capacity for both the rechargeable battery systems. For the LIBs, the charge capacity of the 5% Mn-TiO2/MWCNT anode is 226.3 mA h g-1 in the first cycle, and is retained at 176.4 mA h g-1 after 80 cycles as compared with the SIBs, in which the charge capacity is 152.1 mA h g-1 in the first cycle, and is retained at 121.4 mA h g-1 after 80 cycles. After testing the electrodes at a high current rate of 20C, the nanocomposite electrode can still demonstrate charge capacities of 131.2 and 117.2 mA h g-1 at a 0.1C rate for LIBs and SIBs, respectively. The incorporation of Mn-ions (2+, 4+) is found to play a crucial role in terms of defects and vacancy creation, increasing conduction band electrons and lattice expansion to facilitate alkali metal ion diffusion for superior electrochemical performance. The combination of heteroatom doping and use of a highly conductive additive in the form of MWCNTs has resulted in excellent electrode integrity, high ion accessibility, and fast electron transport. Its outstanding cycling stability and remarkable rate performance make the 5% Mn-TiO2/MWCNT a promising anode material for high-performance LIBs and SIBs.

Facile synthesis of fluoro, methoxy, and methyl substituted ferrocene-based urea complexes as potential therapeutic agents.

In the present work, the synthesis, characterization (FT-IR, multinuclear (1H and 13C) NMR, AAS, Raman, and elemental analysis), DNA binding (cyclic voltammetry, UV-Vis spectroscopy and viscometry), and in vitro biological assessment of nine new ferrocene-based ureas are reported. The desulphurization of ferrocenyl thioureas to the corresponding oxo analogues using aqueous sodium hydroxide and mercuric chloride led to the ferrocenyl ureas (F1-F9) in high yields. The DNA binding studies performed by cyclic voltammetry and UV-Vis spectroscopy produced results that are in close agreement with one another for the binding constants (K) and an electrostatic mode of interaction was observed. The nature and the extent of interaction with DNA was further investigated by viscometry. The DFT/B3LYP method was used to determine the charge distribution and HOMO/LUMO energies of the optimized structure. The DFT calculated HOMO and LUMO energies correlate well with the experimentally determined redox potential values. The synthesized ferrocenyl derivatives exhibited good scavenging activity against 1,1-diphenyl-2-picrylhydrazyl radical (DPPH). These complexes were also scanned for their in vitro cytotoxicity against human carcinoma cell line THP-1 (leukemia cells). The results showed a moderate level of cytotoxicity against the subjected cancer cell line as compared with the standard chemotherapeutic drug (cisplatin).