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In this work, a novel series of N-(arylcarbamothioyl)arylmide) 2-11 were synthesized by treating One-Pot three-multicomponent of Aroyl chloride ammonium isothiocyanate and amine compounds under refluxing conditions. Using spectroscopic methods, the chemical structure of the novelty developed compounds were investigated. After five days, the proposed derivatives' insecticidal bioassay was assessed using the median lethal concentration (LC50) against the second & fourth larvae of Spodoptera frugiperda as toxicity agents. The findings showed that, to varying degrees, every tested substance exerted insecticidal effects on S. frugiperda larvae in both of their instars. Compound 9 was the most poisonous of them all, having an LC50 against larvae in their second and fourth instars of 60.45 and 123.21 mg/L, respectively. Additionally, a few biological and biochemical characteristics of the substances that were generated in a lab setting were also looked at. Furthermore, this work discusses how to discover novel compounds that may one day be employed as insecticidal agents. Finally, all the designed components were monitored for their antibacterial effectiveness toward both Gram-positive & Gram-negative bacteria.
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In the present work, we successfully synthesized Se-alkyl selenopyridines 1 and 3, selenopheno[2,3-b]pyridine 2, and bis-selenopyridine 4 derivatives using an eco-friendly method by utilizing NaHSe instead of toxic hydrogen selenide. The effect of the temperature on the reaction was screening at various temperatures. The regiospecific reaction of selenopyridine 1 with bromine afforded an unexpected product 4,6-diamino-5-bromo-2-[(cyanomethyl)selenyl]-pyridine-3-carbonitrile (5), which was cyclized to selenopheno[2,3-b]pyridine (7) by refluxing in the presence of TEA. While its treatment with thiophenol and/or p-chlorothiophenol gave 8a, b. On the other hand, its reaction with aminothiophenol afforded 2-(benzo[d]-thiazol-2-yl)-5-bromoselenopheno[2,3-b]pyridine-3,4,6-triamine (9). Also, N-(2-cyano-4-methyl-5H-1-seleno-3,5,8-triazaacenaphthylen-7-yl)acetamide (11) and a novel series of selenoazo dyes 12a-d were synthesized by treatment of selenopheno[2,3-b]pyridine 2 with acetic anhydride and/or diazonium chlorides of aromatic amines, respectively. Then, we ascertained the potential activity of synthesized compounds against highly metastatic prostate cancer cells (PC-3) and osteosarcoma cells (MG-63) and found that 12a, 12b, 12c, and 12d were more cytotoxic than doxorubicin in both tested cell lines, showing nearly the same anticancer activity with IC50 values ranging from 2.59 ± 0.02 µM to 3.93 ± 0.23 µM. Mechanistically, the most potent compounds 12a and 12b proved to be potent EGFR inhibitors with IC50 values of 0.301 and 0.123 µM, respectively, compared to lapatinib as a positive reference (IC50 = 0.049 µM). Moreover, the docking results are in good agreement with the anticancer activity as well as the EGFR inhibitory activity, suggesting these two compounds as promising EGFR anticancer candidates.
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The main target of the current framework is the designing and synthesizing of novel iron(III), cobalt(II), and cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, and antioxidant alternatives by means of using DFT calculations and molecular docking investigation. Thus, the new complexes had been synthesized and characterized using various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV spectroscopy, conductivity, and magnetic testing, as well as thermal analysis. The 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand exhibits monobasic bidentate OO donor properties toward the metal core, as shown by its infrared spectroscopic characteristics. The use of thermal analysis techniques allows for the identification and characterization of water molecules present inside the complexes, as well as the determination of their distribution patterns. The molecular structures of free ligand and its metal complex compounds have been verified through the use of density functional theory (DFT) simulations. These simulations also provide a valuable understanding of the quantum chemical characteristics associated with these structures. In vitro experiments were conducted to evaluate the antioxidant, antibacterial, as well as antifungal and the properties of the free ligand and its corresponding complex compounds. DATA revealed that synthesized metal complex compounds have heightened biological efficacy as related to the unbound ligand. Furthermore, molecular docking analysis was done to understand the interactions between the studied compounds and proteins derived from Escherichia coli (pdb ID: 2vf5), Aspergillus flavus (pdb ID: 3cku), and humans (pdb ID: 5IJT), which are considered to be significant in drug design. Lastly, a correlation between in vitro efficacies with molecular docking data was done and analyzed.
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Certain 2-amino-6-alkoxy-4-arylpyridine-3,5-dicyanide 1a-e were prepared via a straightforward process using microwave technology rather than conventional methods. This involved reaction of arylidenemalononitrile thru propanedinitrile in the occurrence of sodium alkoxide under MW. While, their positional isomer 4-amino-6-alkoxy-2-arylpyridine-3,5-dicyanide 3a-j have been separated from the reaction of aryl aldehydes with 2-aminoprop-1-ene-1,1,3-tricarbonitrile 2 in the presence of sodium alkoxide using microwave technic. Furthermore, the insecticidal properties of all synthesized compounds were observed with respect to Cotton aphid nymphs and adults. Neonicotinoid pesticides are indicated as the most effective pesticides toward aphids and many other pests. Many insecticides are discovered as novelties. As a result, several pyridine compounds were chemical method synthesized to serve as equivalents of neonicotinoids, a broad class of insecticides. With LC50 value of 0.03â mg/L, components 3g exhibit the highest insecticidal bioactivity. This work discusses how to find new chemicals that could be used as insecticidal agents in the future.
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Alcoholes , Áfidos , Insecticidas , Animales , Insecticidas/química , Microondas , Neonicotinoides/farmacología , Sodio/farmacologíaRESUMEN
The optimized synthesis of [5-oxo-4,4-diphenylimidazolidin-2-ylidene]cyanamide, which is known as 2-cyanoguanidinophenytoin (CNG-DPH) (3), and (imidazo[4,5-d]imidazole-2,5-diylidine)dicyanamide (4) has been reported in the present work. Furthermore, new Mannich bases derived from CNG-DPH were synthesized via its reaction with formaldehyde and using the corresponding amines, piperidine (base 5), and morpholine (base 6). Also, the antimicrobial activity and X-ray crystal structures for CNG-DPH and their Mannich bases were studied. The bases 3 and 6 crystallized in a monoclinic system; the crystal structure of 3 containing four molecules in the unit cell with a P21/c space group. The unit cell of 6 has eight molecules with a C2/c space group. The inter and intra hydrogen bond contacts packed and stabilized both of the structures. The morpholine ring of base 6 demonstrated a distinctive chair configuration. Mannich bases 5 and 6 showed promising antimicrobial effects. base 4 has a greater percentage for in vitro cytotoxicity (IC50) against normal cells, whereas 3 has the lowest ratio.
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Antiinfecciosos , Bases de Mannich , Bases de Mannich/química , Cristalografía por Rayos X , MorfolinasRESUMEN
Using ultrasound technology instead of traditional methods, some pyridine derivatives were prepared by a simple procedure via a four-component reaction of different aromatic aldehydes, acetyl aryl, sodium alkoxide, and malononitrile, and additionally, all prepared compounds were monitored for insecticidal activities toward nymphs and adults of cowpea aphid. Though a lot of insecticides are discovered as a novelty on the other hand, neonicotinoid compounds are reflected as the most affected insecticides against aphids and many other pests. Thus, some of the pyridine derivatives were chemically prepared as analogues to a large group of insecticides called neonicotinoids. Under laboratory conditions, the toxicity of these components was measured toward adults and nymphs of Aphis craccivora. With respect to the LC50 values, components 1f, 1d, and 1c have the utmost insecticidal bioactivity, with values of 0.080, 0.098, and 0.127 mg/L. This work covers the way to discover novel compounds for the prospective use as insecticidal representatives.
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This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests, and thermogravimetric analysis. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol (Az), couples with metal ions via its nitrogen (in -N=N- bonds) and oxygen (in hydroxyl group) atoms, according to the IR spectra of these complexes. Through thermal examination (TG/TGA), the number and location of water in the complexes were also determined. Density functional theory (DFT) theory is applied to ameliorate the structures of the ligand (Az) and metal complexes and analyze the quantum chemical characteristics of these complexes. The antifungal and antibacterial activity of the ligand and its complexes opposed to several hazardous bacteria and fungi was investigated in vitro. Metal complexes were discovered to have a higher inhibitory impact on some organisms than the free ligand. The MnAz2 complex exhibited the best activity among the studied materials, whereas the CrAz2 complex had the lowest. The compounds' binding affinity to the E. coli (PDB ID: 1hnj) structure was predicted using molecular docking. Binding energies were calculated by analyzing protein-substrate interactions. These encouraging findings imply that these chemicals may have physiological effects and may be valuable for a variety of medical uses in the future.
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Herien, three new Fe(III) (FeAZD), Ni(II) (NiAZD), and Cu(II) (CuAZD) complexes were synthesized and characterized using various physicochemical and spectroscopic approaches. The H2AZD ligand acted as a bi-basic bi-dentate NO ligand in a 1:1 molar ratio. The results revealed that the FeAZD and CuAZD complexes had octahedral geometry, while the NiAZD had a tetrahedral geometry. The optimized geometry, HOMO and LUMO analysis of the ligand and its metal complexes was determined via Density functional theory (DFT) using the B3LYP with 6-311 G(d,p), and LanL2DZ level of theory. The FeAZD, NiAZD and CuAZD had lower energy gap, 7.40, 7.93 and 7.06 eV, respectively, than the free ligand (9.58 eV), which proposed that CuAZD was more active one. The free ligand and its metal complexes were in vitro investigated for their antibacterial and antifungal activity. The results illustrated that the metal complexes had higher antibacterial and antifungal activity than the free ligand. More specifically, the CuAZD demonstrated good antibacterial activity against E. coli, P. aeruginosa, S. aureus, B. cereus, and A. flavus, T. rubrum, and C. albicans, with activity indexes of 72.22%, 65.01%, 77.78%, and 72.22%, 63.16%, 59.09%, and 61.90%, respectively. Also, the metal complexes showed lower MIC (6.25-3.125 ppm) compared to the free ligand (about 50 ppm). Finally, molecular docking was utilized to investigate the ability of the free ligand and its metal complexes to inhibit the growth of E. coli (PDB ID: 5iq9). The results showed that the CuAZD had the highest binding affinity to the receptor, with a more negative docking score of - 7.05 Kcal/mol, and lower inhibition constant (Ki) of 6.90 µM. That is indicating that it may be the most effective at inhibiting the growth of E. coli (PDB ID: 5iq9).
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Antifúngicos , Complejos de Coordinación , Simulación del Acoplamiento Molecular , Antifúngicos/farmacología , Antifúngicos/química , Complejos de Coordinación/farmacología , Complejos de Coordinación/química , Escherichia coli , Staphylococcus aureus , Compuestos Férricos/farmacología , Antibacterianos/farmacología , Antibacterianos/química , Ligandos , Pruebas de Sensibilidad MicrobianaRESUMEN
The study aims to determine the effect of enhancing knowledge and awareness of the WHO Access, Watch, and Reserve (AWaRe) antibiotics classification on hospital clinical staff's knowledge, attitudes and antibiotic prescribing practices. A pre-post-intervention study design was employed. The intervention was an educational activity that involved teaching physicians and pharmacists about the AWaRe classification and the risk of antibiotic resistance. A questionnaire was administered to clinical staff pre-and post-intervention. In the pre-interventional stage, 78.5% of participants stated they had not heard about the AWaRe classification of antibiotics. After receiving the intervention: the knowledge regarding the meaning and purpose of AWaRe classification of antibiotics increased from 39.1% to 75.4%; the percentage of participants who agreed with following the AWaRe classification of antibiotics in their practice increased from 21.7% to 58.5%; and the percentage of participants who agreed that AWaRe classification of antibiotics can suggest safe choices of antibiotics increased from 56.5% to 90.8%. Hospital antibiotic use of the Access group increased by 6.6% from pre- to post-intervention. The use of the Watch group and Reserve group decreased post-intervention by 1.7%, and 43.1%, respectively. This study showed important gaps in knowledge and attitudes towards AWaRe, highlighting the need for increasing the awareness of the AWaRe tool amongst healthcare practitioners to ensure rational use of antibiotics.
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In this study, we utilized salicylaldehyde (SA) and p-toluidine (Tol-NH2) to synthesize 2-(Z)[(4-methylphenyl)imino]methylphenol (SA-Tol-SF), which was then reduced to 2-[(4-methylphenyl)amino]methylphenol, producing SA-Tol-NH. SA-Tol-NH was further reacted with formaldehyde to create SA-Tol-BZ monomer. Poly(SA-Tol-BZ) was produced by thermally curing it at 210 °C, after synthesizing it from SA-Tol-BZ. The chemical structure of SA-Tol-BZ was analyzed using various analytical techniques such as FT-IR, 1H NMR spectroscopy, and 13C NMR spectroscopy TGA, SEM, DSC, and X-ray analyses. Afterward, we applied the obtained poly(SA-Tol-BZ) onto mild steel (MS) using thermal curing and spray coating techniques. To examine the anticorrosion attributes of MS coated with poly(SA-Tol-BZ), electrochemical characterization was employed. The study proved that poly(SA-Tol-BZ) coating had a high level of effectiveness in preventing corrosion on MS, with an efficacy of 96.52%, and also exhibited hydrophobic properties.
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In this study, 2-[(E)-(hexylimino)methyl] phenol (SA-Hex-SF) was synthesized by adding salicylaldehyde (SA) and n-hexylamine (Hex-NH2), which was subsequently reduced by sodium borohydride to produce 2-[(hexylamino)methyl] phenol (SA-Hex-NH). Finally, the SA-Hex-NH reacted with formaldehyde to give a benzoxazine monomer (SA-Hex-BZ). Then, the monomer was thermally polymerized at 210 °C to produce the poly(SA-Hex-BZ). The chemical composition of SA-Hex-BZ was examined using FT-IR, 1H, and 13C NMR spectroscopy. Differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and X-ray Diffraction (XRD), respectively, were used to examine the thermal behavior, surface morphology, and crystallinity of the SA-Hex-BZ and its PBZ polymer. Mild steel (MS) was coated by poly(SA-Hex-BZ) which was quickly prepared using spray coating and thermal curing techniques (MS). Finally, the electrochemical tests were used to evaluate the poly(SA-Hex-BZ)-coating on MS as anti-corrosion capabilities. According to this study, the poly(SA-Hex-BZ) coating was hydrophobic, and corrosion efficiency reached 91.7%.
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Novelmanganese(II), iron(III), cobalt(II), nickel(II), and copper(II) chelates were synthesized and studied using elemental analysis (EA), infrared spectroscopy, mass spectrometry, ultraviolet-visible spectroscopy, and conductivity, as well as magnetic measurements and thermogravimetric analysis (TG). The azo-ligand 1-[(4-nitrophenyl)diazenyl]-2-naphthol (HL) chelates to the metal ions via the nitrogen and oxygen centers of the azo group and the hydroxyl, respectively. The amounts of H2O present and its precise position were identified by thermal analysis. Density functional theory (DFT) was employed to theoretically elucidate the molecular structures of the ligand and the metal complexes. Furthermore, the quantum chemical parameters were also evaluated. The antimicrobial properties were evaluated against a group of fungal and bacterial microbes. Interestingly, the bioactivity of the complexes is enhanced compared to free ligands. Within this context, the CuL complex manifested the lowest activity, whereas the FeL complex had the greatest. Molecular docking was used to foretell the drugs' binding affinity for the structure of Escherichia coli (PDB ID: 1hnj). Protein-substrate interactions were resolved, and binding energies were accordingly calculated.
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Complejos de Coordinación , Cobre , Cobre/química , Níquel/química , Hierro/química , Manganeso/química , Cobalto/química , Simulación del Acoplamiento Molecular , Ligandos , Espectrofotometría Infrarroja , Quelantes , Complejos de Coordinación/químicaRESUMEN
The face is an important part of the human body from an anatomical, functional, aesthetic and psychosocial point of view. It can be the site of several mutilations resulting from trauma, treatment of neoplasms and congenital malformations. The plastic facial prosthesis is therefore indicated to restore these facial deformities and to compensate for the various consequences. Recently, digital technologies have shown an increasing impact on the future of maxillofacial rehabilitation. Computer-aided design and manufacturing technique enabled practitioners to acquire numerical data, perform three-dimensional reconstructions, and then materialize and manufacture the facial epithesis through various manufacturing processes, by addition or subtraction. The aim of this article is to describe, through a clinical case, the steps of realization of a nasal epithesis by CAD/CAM, in a patient who underwent a surgical exeresis of the nasal pyramid following a squamous cell carcinoma. Thus, the clinical and technical aspects are highlighted, as follows, the taking of the impression, the materials used, the set-up and the make-up, as well as the software and the useful concepts for the computer-assisted realization of a facial plastic prosthesis of the nasal epithesis type. Our therapy will also focus on the interest of the multidisciplinary approach in Maxillofacial Prosthodontics.
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Diseño Asistido por Computadora , Procedimientos de Cirugía Plástica , Humanos , Nariz , Prótesis e Implantes , Diseño de PrótesisRESUMEN
Battery-electric vehicles (BEV) have emerged as a favoured technology solution to mitigate transport greenhouse gas (GHG) emissions in many non-Annex 1 countries, including India. GHG mitigation potentials of electric 4-wheelers in India depend critically on when and where they are charged: 40% reduction in the north-eastern states and more than 15% increase in the eastern/western regions today, with higher overall GHGs emitted when charged overnight and in the summer. Self-charging gasoline-electric hybrids can lead to 33% GHG reductions, though they haven't been fully considered a mitigation option in India. Electric 2-wheelers can already enable a 20% reduction in GHG emissions given their small battery size and superior efficiency. India's electrification plan demands up to 125GWh of annual battery capacities by 2030, nearly 10% of projected worldwide productions. India requires a phased electrification with a near-term focus on 2-wheelers and a clear trajectory to phase-out coal-power for an organised mobility transition.
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Gases de Efecto Invernadero , Emisiones de Vehículos , Electricidad , Gasolina/análisis , Efecto Invernadero , Gases de Efecto Invernadero/análisis , Vehículos a Motor , Emisiones de Vehículos/análisisRESUMEN
Eco-friendly, low-cost and high-yielding synthetic route toward imidazoles and oxazoles has been developed. 1-(4,6-Dimethylpyrimidin-2-yl)-2-(alkylamino)-1,5-dihydro-4H-imidazol-4-one 3a-c have been synthesized via regiospecific reaction of ethyl 2-(N-(4,6-dimethylpyrimidin-2-yl)cyanamide)acetate 1 with primary aliphatic amines in water as green solvent. While, the reaction between 4,6-dimethylpyrimidin-2-yl(2-oxo-2-phenylethyl)cyanamide 2 and primary aliphatic amines using water and/or iso-propanol as green solvents afforded 3-(4,6-dimethylpyrimidin-2-yl)-5-phenyl-1,3-oxazole-2(3H)-imine 6 and 1-(4,6-dimethylpyrimidin-2-yl)-N-alkyl-4-phenyl-1H-imidazol-2-amine 7a-d, respectively.
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Cianamida , Imidazoles , Aminas , Ciclización , Oxazoles , Propanoles , Solventes , AguaRESUMEN
A novel series of ciprofloxacin hybrids comprising various heterocycle derivatives has been synthesized and structurally elucidated using 1H NMR, 13C NMR, and elementary analyses. Using ciprofloxacin as a reference, compounds 1-21 were screened in vitro against Gram-positive bacterial strains such as Staphylococcus aureus and Bacillus subtilis and Gram-negative strains such as Escherichia coli and Pseudomonas aeruginosa. As a result, many of the compounds examined had antibacterial activity equivalent to ciprofloxacin against test bacteria. Compounds 2-6, oxadiazole derivatives, were found to have antibacterial activity that was 88 to 120% that of ciprofloxacin against Gram-positive and Gram-negative bacteria. The findings showed that none of the compounds tested had antifungal activity against Aspergillus flavus, but did have poor activity against Candida albicans, ranging from 23% to 33% of fluconazole, with compound 3 being the most active (33% of fluconazole). The most potent compounds, 3, 4, 5, and 6, displayed an IC50 of 86, 42, 92, and 180 nM against E. coli DNA gyrase, respectively (novobiocin, IC50 = 170 nM). Compounds 4, 5, and 6 showed IC50 values (1.47, 6.80, and 8.92 µM, respectively) against E. coli topo IV in comparison to novobiocin (IC50 = 11 µM).
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Coronaviruses (CoVs) are a large family of viruses that cause disorders ranging from a mild cold to severe disease. Some of the CoVs are zoonotic, meaning they can be transmitted from animals to humans. In December 2019, the world awoke to a new zoonotic strain of CoV that was named SARS-CoV-2 (standing for severe acute respiratory syndrome coronavirus 2), which has been classified as a high-consequence infectious disease. In addition, serious complications related to COVID-19 have been reported in some patients. These include acute respiratory distress syndrome, acute renal failure, septic shock and ventilator-associated pneumonia. The pharmacist, as a healthcare practitioner, can play an important role in hindering the spread of COVID-19, and can be an active participant in national and community efforts to fight and contain this outbreak.
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COVID-19 , Pandemias , Farmacéuticos , Humanos , Farmacias , Rol ProfesionalRESUMEN
For over ten years, China has been the largest vehicle market in the world. In order to address energy security and air quality concerns, China issued the Dual Credit policy to improve vehicle efficiency and accelerate New Energy Vehicle adoption. In this paper, a market-penetration model is combined with a vehicle fleet model to assess implications on greenhouse gas (GHG) emissions and energy demand. Here we use this integrated modeling framework to study several scenarios, including hypothetical policy tweaks, oil price, battery cost and charging infrastructure for the Chinese passenger vehicle fleet. The model shows that the total GHGs of the Chinese passenger vehicle fleet are expected to peak in 2032 under the Dual Credit policy. A significant reduction in GHG emissions is possible if more efficient internal combustion engines continue to be part of the technology mix in the short term with more New Energy Vehicle penetration in the long term.
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Lung cancer is a complex, genetically heterogeneous disease. It is the most common cause of cancer-related deaths worldwide. Non-small cell lung cancer (NSCLC) represents the majority of the diagnosed lung cancer cases. Osimertinib is a new treatment option that demonstrated a superior efficacy over standard epidermal growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs) or platinum-based chemotherapy. The safety and efficacy of osimertinib (a third generation EGFR-TKIs) were confirmed by well-designed clinical trials. Consequently, osimertinib was considered a first-line treatment option, particularly in patients with EGFR mutant NSCLC. It has been approved by FDA for the treatment of advance or metastatic NSCLC patients with specific EGFR-mutant NSCLC. As an active member of the multidisciplinary team, pharmacist has a promising role in assuring safe, effective and cost-effective treatment in patient with NSCLC. This review article aims to highlight the latest evidence about osimertinib use as a new treatment option in the clinical practice and to review the potential pharmacist key roles in NSCLC patient care.
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Acrilamidas/administración & dosificación , Compuestos de Anilina/administración & dosificación , Carcinoma de Pulmón de Células no Pequeñas/tratamiento farmacológico , Neoplasias Pulmonares/tratamiento farmacológico , Receptores ErbB/antagonistas & inhibidores , Humanos , Mutación , Farmacéuticos/organización & administración , Inhibidores de Proteínas Quinasas/uso terapéutico , Resultado del TratamientoRESUMEN
In December 2019, a novel coronavirus called severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused an outbreak of coronavirus disease 2019 (COVID-19). Severe complications have been reported to occur in 33% of patients with COVID-19 and include acute respiratory distress syndrome, acute renal failure, acute respiratory injury, septic shock, and severe pneumonia. Currently, there is no specific treatment or approved vaccine against COVID-19 and many clinical trials are currently investigating potential medications to treat COVID-19. The immunosuppressed status of some cancer patients (whether caused by the disease itself or the treatment) increases their risk of infection compared with the general population. This short review aims to focus on the impact of COVID-19 on a cancer patient and discuss management options and recommendation in addition to highlighting the currently available clinical guidelines and resources.