Novel benzene sulfonamides with acetylcholinesterase and carbonic anhydrase inhibitory actions.

A series of benzene sulfonamides 15-26 were synthesized and determined for their in vitro and in silico inhibitory profiles toward acetylcholinesterase (AChE) and carbonic anhydrases (CAs). Commercially available 3,4-dimethoxytoluene was reacted with chlorosulfonic acid to furnish benzene sulfonyl chloride derivatives. The reaction of substituted benzene sulfonyl chloride with some amines also including (±)-α-amino acid methyl esters afforded a series of novel benzene sulfonamides. In this study, the enzyme inhibition abilities of these compounds were evaluated against AChE and CAs. They exhibited a highly potent inhibition ability on AChE and -CAs (Ki values are in the range of 28.11 ± 4.55 nM and 145.52 ± 28.68 nM for AChE, 39.20 ± 2.10 nM to 131.54 ± 12.82 nM for CA I, and 50.96 ± 9.83 nM and 147.94 ± 18.75 nM for CA II). The present newly synthesized novel benzene sulfonamides displayed efficient inhibitory profiles against AChE and CAs, and it is anticipated that they may emerge as lead molecules for some diseases including glaucoma, epilepsy, and Alzheimer's disease.

Optimization and modeling of Tramadol hydrochloride degradation by the homogenous photo-Fenton-like system assisted by in situ H2O2 formation.

This study examines the removal efficiency of Tramadol hydrochloride (TR) and mineralization (chemical oxygen demand, COD) by the effective photoinduced Fenton-simulated system under artificial light (UVA). The Box-Behnken design was used to optimize the value of each parameter. The model yielded the following optimal parameters: [TR]0 = 10 mg, ratio ([Oxalate ]0/[Fe3+]0) = 100, initial pH = 2.83, and [Fe3 +]0 = 1.298 mg with effective TR removal (100%) and COD removal efficiency (72.82%). The presence of oxygen has a positive effect by increasing hydrogen peroxide production from 4.36 to 8.12 mg L-1 and by maximizing a change in Fe3+ speciation. The degradation kinetics of ΤR in the oxygen-saturated medium is four times faster than that in the normal aerated medium. The Kapp rate constants increased quickly from 5.72 × 10-2 to 20 × 10-2min-1. The percent COD removal increased to 87.46%, and the final pH increased from 5.31 to 6.23.

An Insight into All Tested Small Molecules against Fusarium oxysporum f. sp. Albedinis: A Comparative Review

Bayoud disease affects date palms in North Africa and the Middle East, and many researchers have used various methods to fight it. One of those methods is the chemical use of synthetic compounds, which raises questions centred around the compounds and common features used to prepare targeted molecules. In this review, 100 compounds of tested small molecules, collected from 2002 to 2022 in Web of Sciences, were divided into ten different classes against the main cause of Bayoud disease pathogen Fusarium oxysporum f. sp. albedinis (F.o.a.) with structure-activity relationship (SAR) interpretations for pharmacophore site predictions as (δ-···Î´-), where 12 compounds are the most efficient (one compound from each group). The compounds, i.e., (Z)-1-(1.5-Dimethyl-1H-pyrazole-3-yl)-3-hydroxy but-2-en-1-one 7, (Z)-3-(phenyl)-1-(1,5-dimethyl-1H-pyrazole-3-yl)-3-hydroxyprop-2-en-1-one 23, (Z)-1-(1,5-Dimethyl-1H-pyrazole-3-yl)-3-hydroxy-3-(pyridine-2-yl)prop-2-en-1-one 29, and 2,3-bis-[(2-hydroxy-2-phenyl)ethenyl]-6-nitro-quinoxaline 61, have antifungal pharmacophore sites (δ-···Î´-) in common in N1---O4, whereas other compounds have only one δ- pharmacophore site pushed by the donor effect of the substituents on the phenyl rings. This specificity interferes in the biological activity against F.o.a. Further understanding of mechanistic drug-target interactions on this subject is currently underway.

Cellulose Acetate-g-Polycaprolactone Copolymerization Using Diisocyanate Intermediates and the Effect of Polymer Chain Length on Surface, Thermal, and Antibacterial Properties.

The need for biodegradable and biocompatible polymers is growing quickly, particularly in the biomedical and environmental industries. Cellulose acetate, a natural polysaccharide, can be taken from plants and modified with polycaprolactone to improve its characteristics for a number of uses, including biomedical applications and food packaging. Cellulose acetate-g-polycaprolactone was prepared by a three-step reaction: First, polymerization of ε-caprolactone via ring-opening polymerization (ROP) reaction using 2-hydroxyethyl methacrylate (HEMA) and functionalization of polycaprolactone(PCL) by introducing NCO on the hydroxyl end of the HEMA-PCL using hexamethyl lenediisocyanate(HDI) were carried out. Then, the NCO-HEMA-PCL was grafted onto cellulose acetate (using the "grafting to" method). The polycaprolactone grafted cellulose acetate was confirmed by FTIR, the thermal characteristics of the copolymers were investigated by DSC and TGA, and the hydrophobicity was analyzed via water CA measurement. Introducing NCO-PCL to cellulose acetate increased the thermal stability. The contact angle of the unreacted PCL was higher than that of cellulose acetate-g-PCL, and it increased when the chain length increased. The CA-g-PCL50, CA-g-PCL100, and CA-g-PCL200 showed very high inhibition zones for all three bacteria tested (E. coli, S. aureus, and P. aeruginosa).

Synthesis, biological activity and POM/DFT/docking analyses of annulated pyrano[2,3-d]pyrimidine derivatives: Identification of antibacterial and antitumor pharmacophore sites.

New annulated pyrano[2,3-d]pyrimidine derivatives were synthesized with hydroxyl, methoxy, bromine, nitrile and nitro substituents on its skeleton. The correlated electronic effect of substituents on the magnitude of antibacterial activity was noted. The electron donating substituents (namely; 4-OH, 4-OCH3, 4-Br) and electron withdrawing substituents (4-NO2) on phenyl ring in the pyrano[2,3-d]pyrimidine skeleton exerted different influence on its antimicrobial activity against some Gram-positive and Gram-negative bacteria such as Pseudomonas aureus, E. coli, Staphylococcus aureus, Klebsiella pneumonia and Bacillus cereus. All the pyrano[2,3-d]pyrimidines were characterized by spectroscopic analyses. Antibacterial screening revealed that the presence of heteroaryl, cyano and amino groups on pyrano[2,3-d]pyrimidine skeleton increases its penetrating power on the bacterial cell wall so that the product becomes more biologically active. So the the nature of electron withdrawing or electro-donnor Impact of substituents should be taken in consideration in drug design. Hydrolysis of -CRN to amide restored vital Intramolecular interaction like ortho-nitrophenyl and ONOδ-…NHδ+/amide link, offering a crucial template for antibacterial NH, HO-pharmacophore sites, which ultimately elevated innate antimicrobial profiles. POM combinatorial analysis of tangible electronic contributions due to armed annulated pyrano[2,3-d]pyrimidines concluded their broad antimicrobial activity and viable/prominent drug score index through perspective parameters particularly: inter atomic distance/linkers, steric, electronic, polar parameters, and with a different polarising effect of electron donating/withdrawing environments of substituents. Furthermore, an anti-Kinase pharmacophore site (OCNHCO) was evaluated in continuation of the POM investigations. All synthesized products verified fewer side effects than standard streptomycin, but facile implication in selective cancer media (viz. breast or leucemia still needs to be screened).

Synthesis, characterization, reaction mechanism prediction and biological study of mono, bis and tetrakis pyrazole derivatives against Fusarium oxysporum f. sp. Albedinis with conceptual DFT and ligand-protein docking studies.

Twelve heterocyclic compounds were prepared using the condensation of hydroxymethanol pyrazole derivatives with different primary aminesas example 2-aminothiazole and 1-aminobenzotriazole to have a diverse productin good yield up to 97%. Those ligands were tested against Fusarium oxysporum f. sp. Albedinis fungi (BAYOUD Disease) with IC50 = 25.6-33.2 µg/ml. After experiments, theoretical investigations were done as DFT study to know the ligands molecular reactivity and the-ligandprotein- docking study to know the possible binding between the prepared ligands with two biological targets: FGB1 (Fusarium oxysporum Guanine nucleotide-binding protein beta subunitprimary amino acid sequence) and Fophy (Fusarium oxysporum phytase domain enzyme). Of all the obtained results, the experimental ones were well correlated with the theoretical with the most common thing between those compounds is (Nδ--Nδ+) which is the antifungal pharmacophore as proposed pincers for Foa inhibition. From docking studies over FGB1 and Fophy, the ligand 9 has the best binding energy of -6.4872 kcal/mol in FGB1 active site and -5.5282 kcal/mol in Fophy active site, but better correlation with Fophy than FGB1 which is followed by PLIF graph to get that Arg116, Arg120 and Lys336 are the vital amino acids of fophy protein based the study over the chosen active site.

Exploiting the Reactivity of Fluorinated 2-Arylpyridines in Pd-Catalyzed C-H Bond Arylation for the Preparation of Bright Emitting Iridium(III) Complexes.

Pd-catalyzed C-H bond arylation applied to 2-(2,4-difluorophenyl)-5-(trifluoromethyl)pyridine (1) and 2-(3,5-difluorophenyl)-5-(trifluoromethyl)pyridine (5) allows the access to two families of Ir(III) complexes, charge-neutral and cationic species. The reaction is regioselective since only the C3- or C4-position of the fluorinated phenyl ring of 1 or 5 is readily functionalized - namely the C-H bond flanked by the two fluorine atoms which is the most acidic - which allows the electronic control of the reactive site. A range of electron-withdrawing (CN, CO2Et, C(O)Me) substituents on the aryl group has been incorporated leading to the pro-ligands (1, Ar-2,4-dFppy; 2, Ar = p-C6H4-CN; 3, Ar = p-C6H4-CO2Et; 4, Ar = p-C6H4-C(O)Me; 5, and Ar-3,5-dFppy; 6, Ar = p-C6H4-CO2Et). The unsubstituted complexes F1/G1 and F1/G5 featuring 1 and 5, respectively, as C^N ligands are used as reference complexes. The families of five charge-neutral [Ir(C^N)2(N^O)] complexes (C^N is 2-(5-aryl-(4,6-difluorophenyl)-5-(trifluoromethyl)pyridinato (F2-F4), and 2-(4-aryl-(3,5-difluorophenyl)-5-(trifluoromethyl)pyridinato (F5-F6), N^O = 2-picolinate) and five cationic [Ir(C^N)2(N^N)]PF6 complexes (N^N = dmbpy is 4,4'-dimethyl-2,2'-bipyridine) (G2-G6) were synthesized, and their structural and photophysical properties were studied with comparison to the unsubstituted analogues used as reference complexes. The appended aryl group provides large steric bulk as the biaryl fragment is twisted as shown by the X-ray crystal structures of F2, F5, F6, G3, and G5. These latter complexes display a wide variety of different Ir···Ir intermetallic distances in crystals, from 8.150 Å up to 15.034 Å. Moreover, the impact on the emission energy is negligible, as a result of the breaking of the conjugation between the two aryl groups. Charge-neutral complexes [Ir(C^N)2(N^O)] (N^O = 2-picolinate) show bright luminescence: F2-F4 (λem = 495-499 nm) are blue-green emitters, whereas F5 and F6 (λem = 537, 544 nm), where the fluorine substituents are located at the C3- and C5-positions, emit in the green region of the visible spectrum. In all cases, a unitary photoluminescence quantum yield is found. The improvement of Φ might be explained by an increase of the radiative rate constant due to a higher degree of rigidity of these congested molecules, compared to the unsubstituted complex F1. The same trends are observed for the family of complexes G. Complexes G1-G4 exhibit blue photoluminescence, and G5 and G6 lead to a red-shifted emission band, as also found for the related complexes F5 and F6 due to the similar fluorine substitution pattern. Their emission quantum yields are remarkably high for charged complexes in the CH2Cl2 solution. These results showed that Pd-catalyzed C-H bond arylation is a valuable synthetic approach for designing efficient emitters with tunable photophysical properties.

Synthesis of Novel Tetra(µ3-Methoxo) Bridged with [Cu(II)-O-Cd(II)] Double-Open-Cubane Cluster: XRD/HSA-Interactions, Spectral and Oxidizing Properties.

A new double-open-cubane core Cd(II)-O-Cu(II) bimetallic ligand mixed cluster of type [Cl2Cu4Cd2(NNO)6(NN)2(NO3)2].CH3CN was made available in EtOH/CH3CN solution. The 1-hydroxymethyl-3,5-dimethylpyrazole (NNOH) and 3,5-dimethylpyrazole (NNH) act as N,O-polydentate anion ligands in coordinating the Cu(II) and Cd(II) centers. The structure of the cluster in the solid state was proved by XRD study and confirmed in the liquid state by UV-vis analysis. The XRD result supported the construction of two octahedral and one square pyramid geometries types around the four Cu(II) centers and only octahedral geometry around Cd(II) two centers. Interestingly, NNOH ligand acts as a tetra-µ3-oxo and tri-µ2-oxo ligand; meanwhile, the N-N in NNH acts as classical bidentate anion/neutral ligands. The interactions in the lattice were detected experimentally by the XRD-packing result and computed via Hirschfeld surface analysis (HSA). The UV-vis., FT-IR and Energy Dispersive X-ray (EDX), supported the desired double-open cubane cluster composition. The oxidation potential of the desired cluster was evaluated using a 3,5-DTB-catechol 3,5-DTB-quinone as a catecholase model reaction.

Different Electrochemical Sensor Designs Based on Diazonium Salts and Gold Nanoparticles for Pico Molar Detection of Metals.

We report a comparison of sensors' performance of different hybrid nanomaterial architectures modifying an indium tin oxide (ITO) electrode surface. Diazonium salts and gold nanoparticles (AuNPs) were used as building units to design hybrid thin films of successive layers on the ITO electrode surface. Different architectures of hybrid thin films were prepared and characterized with different techniques, such as TEM, FEG-SEM, XPS, and EIS. The prepared electrodes were used to fabricate sensors for heavy metal detection and their performances were investigated using the square wave voltammetry (SWV) method. The comparison of the obtained results shows that the deposition of AuNPs on the ITO surface, and their subsequent functionalization by diazonium salt, is the best performing architecture achieving a high sensitivity in terms of the lower detection limit of pico molar.

Direct Chemical Fine-Tuning of Electronic Properties in Sc2 Ir6-x Pdx B.

Crystal orbital Hamilton population (COHP) bonding analysis has predicted that ScPd3 B0.5 is the least stable compound of the entire series Sc2 Ir6-x Pdx B. Here, we report a systematic study of Sc2 Ir6-x Pdx B (x=3, 5 and 6) by means of 11 B nuclear magnetic resonance (NMR), Knight shift (K) and nuclear spin-lattice relaxation rate (1/T1 ). NMR results combined with theoretical band structure calculations provide a measure of s- and non-s-character Fermi-level density of states. We present direct evidence that the enhanced s-state character of the Fermi level density of states (DOS) in ScPd3 B0.5 reduces the strength of the B 2p and Pd 4d hybridized states across the entire Sc2 Ir6-x Pdx B series. This hybridization strength relates to the opening of a deep pseudogap in the density of states of Sc2 IrPd5 B and the chemical bonding instability of ScPd3 B0.5 . This study is an experimental realization of a chemical fine-tuning of the electronic properties in intermetallic perovskites.

EuAu3Al2: Crystal and Electronic Structures and Spectroscopic, Magnetic, and Magnetocaloric Properties.

The intermetallic compound EuAu3Al2 has been prepared by reaction of the elements in tantalum ampules. The structure was refined from single-crystal data, indicating that the title compound crystallizes in the orthorhombic crystal system (a = 1310.36(4), b = 547.87(1), c = 681.26(2) pm) with space group Pnma (wR2 = 0.0266, 1038 F(2) values, 35 parameters) and is isostructural to SrAu3Al2 (LT-SrZn5 type). Full ordering of the gold and aluminum atoms was observed. Theoretical calculations confirm that the title compound can be described as a polar intermetallic phase containing a polyanionic [Au3Al2](δ-) network featuring interconnected strands of edge-sharing [AlAu4] tetrahedra. Magnetic measurements and (151)Eu Mössbauer spectroscopic investigations confirmed the divalent character of the europium atoms. Ferromagnetic ordering below TC = 16.5(1) K was observed. Heat capacity measurements showed a λ-type anomaly at T = 15.7(1) K, in line with the ordering temperature from the susceptibility measurements. The magnetocaloric properties of EuAu3Al2 were determined, and a magnetic entropy of ΔSM = -4.8 J kg(-1) K(-1) for a field change of 0 to 50 kOe was determined. Band structure calculations found that the f-bands of Eu present at the Fermi level of non-spin-polarized calculations are responsible for the ferromagnetic ordering in this phase, whereas COHP chemical bonding coupled with Bader charge analysis confirmed the description of the structure as covalently bonded polyanionic [Au3Al2](δ-) network interacting ionically with Eu(δ+).

Electronic pseudogap-driven formation of new double-perovskite-like borides within the Sc2Ir6-xTxB (T = Pd, Ni; x = 0-6) series.

Analysis of the electronic density of states of the hypothetical ternary double-perovskite-like phases "Sc2T6B (T = Ir, Pd, Ni)" reveals the presence of deep and large pseudogaps between 61 and 68 valence electrons (VE) as well as a strong peak at 69 VEs. Subsequently, crystal orbital Hamilton population (COHP) bonding analysis shows that the heteroatomic T-B and Sc-T interactions are optimized in Sc2Ir6B (63 VE) but not in "Sc2Pd6B (69 VE)" and "Sc2Ni6B (69 VE)", thus indicating less stability for these VE-richer phases. These findings point out the possibility of discovering new double-perovskite-like borides through chemical substitution and lead to the study of the Sc2Ir6-xPdxB and Sc2Ir6-xNixB (x = 0-6; VE = 63-69) series, for which powder samples and single crystals were synthesized by arc melting the elements. Superstructure reflections were observed in the powder diffractograms of Sc2Ir6-xPdxB and Sc2Ir6-xNixB for x = 0-5 and VE = 63-68, thereby showing that these phases crystallize in the double-perovskite-like Ti2Rh6B-type structure (space group Fm3̅m, Z = 4). Single-crystal and Rietveld refinement results confirm and extend these findings because Pd (or Ni) is found to mix exclusively with Ir in all quaternary compositions. For x = 6, no superstructure reflections were observed, in accordance with the theoretical expectation for the 69 VE phases.

Ba3Pt4Al4-Structure, Properties, and Theoretical and NMR Spectroscopic Investigations of a Complex Platinide Featuring Heterocubane [Pt4Al4] Units.

Ba3Pt4Al4 was prepared from the elements in niobium ampules and crystallizes in an orthorhombic structure, space group Cmcm (oP44, a = 1073.07(3), b = 812.30(3), c = 1182.69(3) pm) isopointal to the Zintl phase A2Zn5As4 (A = K, Rb). The structure features strands of distorted [Pt4Al4] heterocubane-like units connected by condensation over Pt/Al edges. These are arranged in a hexagonal rod packing by further condensation over Pt and Al atoms with the barium atoms located inside cavities of the [Pt4Al4](δ-) framework. Structural relaxation confirmed the electronic stability of the new phase, while band structure calculations indicate metallic behavior. Crystal orbital Hamilton bonding analysis coupled with Bader effective charge analysis suggest a polar intermetallic phase in which strong Al-Pt covalent bonds are present, while a significant electron transfer from Ba to the [Pt4Al4](δ-) network is found. By X-ray photoelectron spectroscopy measurements the Pt 4f5/2 and 4f7/2 energies for Ba3Pt4Al4 were found in the range of those of elemental Pt due to the electron transfer of Ba, while PtAl and PtAl2 show a pronounced shift toward a more cationic platinum state. (27)Al magic-angle spinning NMR investigations verified the two independent crystallographic Al sites with differently distorted tetrahedrally coordinated [AlPt4] units. Peak assignments could be made based on both geometrical considerations and in relation to electric field gradient calculations.

Synthesis and theoretical investigations of the solid solution CeRu(1-x)Ni(x)Al (x = 0.1-0.95) showing cerium valence fluctuations.

Members of the solid solution series of CeRu(1-x)Ni(x)Al can be obtained directly by arc melting of the elements. The presented compounds with 0.1 ≤ x ≤ 0.85 crystallize in the orthorhombic space group Pnma (No. 62) in the LaNiAl structure type, while for 0.9 ≤ x ≤ 1, the hexagonal ZrNiAl-type structure is found. The orthorhombic members exhibit an anomaly in the trend of the lattice parameters as well as an interesting behavior of the magnetic susceptibility, suggesting that the cerium cations exhibit no local moment. Besides the mixed-valent nature of the cerium cations, valence fluctuations along with a change in the cerium oxidation state depending on the nickel content have been found. The oxidation state has been determined from the magnetic data and additionally by XANES. Density functional theory calculations have identified the shortest Ce-Ru interaction as decisive for the stability of the orthorhombic solid solution.

Unexpected synergy between magnetic iron chains and stacked B6 rings in Nb6Fe(1-x)Ir(6+x)B8.

The synergistic combination of experiment and density functional theory has led to the discovery of the first ferromagnetic material, Nb6Fe(1-x)Ir(6+x)B8, containing in its crystal structure iron chains embedded in stacked B6 rings. The strong ferromagnetic Fe-Fe interactions found in the iron chains induce an unexpected strengthening of the B-B interactions in the B6 rings. Beside these strong B-B interactions, strong interlayer metal-boron bonds (Ir-B and Nb-B) ensure the overall structural stability of this phase, while the magnetic Fe-Fe interactions are mainly responsible for the observed ferromagnetic ordering below T(C)=350 K.

Alzheimer's disease: In silico study of rosemary diterpenes activities.

The global surge in Alzheimer's disease poses a significant public health concern. In response, we study the efficacy of carnosic acid and related abietane-type diterpenes extracted from rosemary as acetylcholinesterase (AChE) inhibitors. Our analyses, using in silico techniques, encompassed all the compounds within this extract. Through molecular docking, we explored how these compounds interact with the active site of the AChE protein. The docking scores, ranging from -5.560 Kcal/mol to -7.270 Kcal/mol, indicate robust binding affinities. Assessment of the ADME/T (Adsorption, Distribution, Metabolism, Excretion, and Toxicity) properties and pharmacokinetics of these compounds reveal favorable profiles for all the tested substances. These encouraging results suggest the potential of these compounds as candidates for further development to prevent and/or treat Alzheimer's disease. Among these compounds, we find rosmanol as the most likely candidate for further research and clinical trials to validate their efficacy.

Study of Cellulose Dissolution in ZnO/NaOH/Water Solvent Solution and Its Temperature-Dependent Effect Using Molecular Dynamics Simulation.

Cellulose is a biopolymer with numerous advantages that make it an ecological, economical, and high-performing choice for various applications. To fully exploit the potential of cellulose, it is often necessary to dissolve it, which poses a current challenge. The aqueous zinc oxide/sodium hydroxide (ZnO/NaOH/Water) system is a preferred solvent for its rapid dissolution, non-toxicity, low cost, and environmentally friendly nature. In this context, the behavior of cellulose chains in the aqueous solution of ZnO/NaOH and the impact of temperature on the solubility of this polymer were examined through a molecular dynamics simulation. The analysis of the root means square deviation (RMSD), interaction energy, hydrogen bond curves, and radial distribution function revealed that cellulose is insoluble in the ZnO/NaOH solvent at room temperature (T = 298 K). Decreasing the temperature in the range of 273 K to 268 K led to a geometric deformation of cellulose chains, accompanied by a decrease in the number of interchain hydrogen bonds over the simulation time, thus confirming the solubility of cellulose in this system between T = 273 K and T = 268 K.

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations.

The study aims to synthesize two green pyrazole compounds, N-((1H-pyrazol-1-yl)methyl)-4-nitroaniline (L4) and ethyl 5-methyl-1-(((4-nitrophenyl)amino)methyl)-1H-pyrazole-3-carboxylate (L6), and test their action as corrosion inhibitors for carbon steel (CS) in a 1 M HCl solution. Both chemical and electrochemical methods, namely, gravimetric measurements (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS), were used to assess the efficiency of the investigated molecules. DFT calculations at B3LYP/6-31++G (d, p) and molecular dynamics simulation were used to carry out quantum chemical calculations in order to link their electronic characteristics with the findings of experiments. The organic products exhibited good anticorrosion ability, with maximum inhibition efficiencies (IE %) of 91.8 and 90.8% for 10-3 M L6 and L4, respectively. In accordance with PDP outcomes, L6 and L4 inhibitors act as mixed-type inhibitors. Assessment of the temperature influence evinces that both L4 and L6 are chemisorbed on CS. The adsorption of L4 and L6 on CS appears to follow the Langmuir isotherm. Scanning electron microscopy and UV-visible disclose the constitution of a barrier layer, limiting the accessibility of corrosive species to the CS surface. Theoretical studies were performed to support the results derived from experimental techniques (WL, PDP, and EIS).

Pyrazole, imidazole and triazole: In silico, docking and ADMET studies against SARS-CoV-2.

The Coronavirus pandemic, Covid-19 and SARS-Cov-2 put multidisciplinary research by chemists, biologists, pharmacists and theorists necessary and primordial task to find new active biomolecules which will be beneficial for all humanity. The azoles drugs are electronic rich, they should be used with caution, and an understanding of their pharmacokinetic profile, safety, absorption, distribution, excretion, metabolism, toxicity, and drug-drug interaction profiles is important to provide effective and cure therapy. In these objectives and goals, twenty aromatic nitrogen heterocycle compounds were chosen for in silico, docking and AMET studies against SARS-CoV-2. In this paper with respect to the protein S of SARS-CoV-2 properties, the GAUSSIAN 09w program used in the semi-empirical method at the AM1 level with the optimization of the geometry of the structures. Then Toxicity and physicochemical properties were evaluated by AMET. Molecular docking investigations conducted; the binding affinities as well as interactions of the sieve compounds with the SRAS-CoV-2 protein Spike using PyRx software. In general, the preliminary results are fructuous and needs further in vitro testes.

Rosmarinus officinalis essential oils from Morocco: new advances on extraction, GC/MS analysis, and antioxidant activity.

The essential oils (EOs) of Rosmarinus officinalis (Ro) are from two cities located in the eastern region of Morocco (Taourirt and Jerrada) were extracted using the steam distillation method in two cooperatives, namely "Belahssan" and "Beni Yaala Zkara", respectively. The chemical composition was determined by gas chromatography coupled with mass spectrometry (GC/MS), in which 1,8-cineole (53.6%), α-pinene (12.3%), and camphor (9.6%) represented the major compounds for essential oil of Rosmarinus officinalis from Taourirt (RoEOT). While, 1,8-cineole (42.3%), α-pinene (11.6%), and camphor (10.5%) were predominant in that of Jerada Rosmarinus officinalis (RoEOJ). The antioxidant activity of the two essential oils was assessed using, the free radical scavenging activity against the DPPH•, the ferric reducing power assay (FRAP), and the ß-carotene bleaching technique.