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According to molecular docking results (in silico calculations), main protease Mpro of SARS-CoV-2 coronavirus can be blocked by 2-formyl-8-methyl-3-carbethoxy quinoline. The calculations as well as estimation of ADME profile (absorption, distribution, metabolism, and excretion) of this compound provide grounds to consider it as active ingredient against COVID-19 coronavirus, its efficiency is comparable with known inhibitors of SARS-CoV-2. The structure of 2-formyl-8-methyl-3-carbethoxy quinoline is determined by X-ray structure analysis. [ABSTRACT FROM AUTHOR]

The present study focuses on the synthesis of visible light active curcumin supported TiO2/AC (curcumin–TiO2/AC) through sol–gel and wet impregnation methods for the decolourization of Reactive Blue 160. The characterization technique SEM with EDAX confirms the doping of curcumin and accumulation of TiO2 nanoparticles into the pores of activated carbon. Further, the crystalline structure and band gap energy were studied by the X-ray diffraction technique and UV-visible diffuse reflectance spectroscopy, respectively. The inhibition of electron–hole recombination was evidenced by photoluminescence spectroscopy. The photocatalytic activity of the nanocomposites was monitored under visible light irradiation through various optimized conditions, such as pH – 3, catalyst concentration – 0.1 g, irradiation time – 3 h. Improved degradation was observed for curcumin–TiO2/AC due to the narrow band gap and effective charge separation by the surface modifiers compared to TiO2/AC. Additionally, the antimicrobial activity of curcumin–TiO2/AC was tested against Staphylococcus aureus, Escherichia coli and Candida species. These results indicated that doping of curcumin on TiO2/AC inhibits the recombination of electron–hole pairs to improve the photocatalytic performance in the visible region. [ABSTRACT FROM AUTHOR]

The paper reports on the successful use of the nano crystalline cobalt ferrite doped Nerium oleander leaf waste activated carbon (CoFe2O4/NOAC) synthesized by an urea assisted auto combustion technique to assess accurate kinetics and equilibrium parameters regarding the investigation of adsorption. The specific features of nano composite were investigated by various analytical techniques such as Scanning electron microscope with EDAX, powder X-ray diffraction study, BET surface area analysis, TG and DSC, Vibrating Sample Magnetometer. The BET analysis indicates that CoFe2O4 nano particles embedded in NOAC have increased the pore diameter for better adsorption. TG and DSC show the thermal stability of composite. The VSM study shows the Ferro magnetic behavior of nano composite which revealed that CoFe2O4/NOAC could be separated and retrieved easily by an external magnet after adsorption of AV49. The efficiency of adsorption of AV49 from aqueous solution was investigated through a series of batch experiments by using CoFe2O4/NOAC. The batch adsorption experiments showed the efficient removal on CoFe2O4/NOAC under optimum conditions such as pH 6.5, contact time-55 min and adsorbent dosage-50 mg. Adsorption kinetics—Pseudo first order and second order, Isotherms—Langmuir and Freundlich have been adapted to analyze the adsorption capacity. The results showed that the adsorption followed the pseudo second order kinetics and Langmuir isotherm equation is the best to describe the adsorption process. According to the thermodynamic study, it was very effective at higher temperatures also. The thermodynamic parameters ∆Go, ∆Ho and ∆So were also evaluated for this adsorption. [ABSTRACT FROM AUTHOR]

A new third order nonlinear optical single crystal of 2-phenylbenzimidazolium-ptoulenesulphonate (PBITS) was grown by the solvent evaporation technique using methanol as a solvent. The single crystal XRD analysis reveals that crystals belong to the triclinic system. An NMR and FTIR study confirms the formation and vibrational analysis present in the compound. UV-Vis absorption studies were also carried out for the crystal. Nonlinear refractive index (n2), absorption coefficient (ß) and third order nonlinear optical susceptibility ((X(3))) of the crystals were evaluated by Z-Scan studies. [ABSTRACT FROM AUTHOR]

A novel activated carbon prepared from profusely available bio-waste material, goat dung is employed for anionic dyes removal viz., Direct Brown 2 (DB2) and Reactive Red 152 (RR152) from aqueous solutions. Goat Dung Activated Carbon-Cobalt Ferrite Magnetic Composite (GDACCFMC) is synthesized by auto-combustion method. The surface characteristics of the prepared adsorbents are analysed by SEM, EDAX, BET and BJH and the size of the synthesized GDACCFMC is characterized by AFM. From the AFM results, the synthesized GDAC-CFMC is found to be lesser than 3 nm. The magnetic property of GDAC-CFMC is characterized by using vibrating sample magnetometer (VSM) equipment which reveals its excellent magnetic performance in dye removal. The batch equilibration experiments pertaining to the influence of operating factors viz., varying initial dye concentrations, doses of sorbent materials, preset time intervals, variable pH and temperature environments are substantiated to evaluate the sorptive nature. Adsorption is observed to be more pronounced at acidic pH. Sorption efficiency of Goat Dung Activated Carbon (GDAC) is compared with the derived GDAC-CFMC, whose experimental results indicate better performance of the magnetized material. The isothermal adsorption data fits well with Freundlich isotherms. The thermodynamic studies reveal that the adsorption process is favourable, exothermic and spontaneous. Adsorption kinetic studies favour the systems to follow the second-order. The aftermath of the present work implies that both GDAC and GDAC-CFMC can be effectively used as potential adsorbents for trapping the dye molecules. [ABSTRACT FROM AUTHOR]

A new hydrogen-bonded charge-transfer complex (CT) formed by the reaction between donor, 2,6-diaminopyridine and acceptor, 4-nitrophenylacetic acid in methanol at room temperature. The crystal was characterized by elemental analysis, IR, NMR spectroscopic studies and thermal studies. The elemental analysis of CT complex, obtained data revealed that the formation of 1:1 ratio CT complex was proposed. Infrared and NMR studies confirm the chemical constituents and molecular structure of the synthesized complex crystal. The high thermal stability is due to the molecular frame work through H-bonding interactions. Structural investigation indicates that cation and anion are linked through strong N(+)-H⋯O(-) type of hydrogen bond. The hydrogen bonded charge transfer crystal was screened for its pharmacology, such as antimicrobial, DNA binding/cleavage and antioxidant studies. The CT complex was screened for its antibacterial and antifungal activity against various bacterial and fungal species, which shows good antimicrobial activity. The DNA binding results indicated that the compound could interact with DNA through intercalation. It should have weak to moderate capacity of scavenging with DPPH., (Copyright © 2015 Elsevier B.V. All rights reserved.)

Novel organic charge transfer complex, m-xylylenediaminium-bis (p-toluenesulfonate) monohydrate (XDPTS) have been synthesized and crystallized to the triclinic system with space group P-1 and the lattice parameters obtained are a=9.9265(7) Å, b=9.9676(6) Å, c=13.4948(10) Å, α=71.95(6)°, β=77.02(6)°, γ=76.851(5)°. The synthesized complex structure was confirmed by IR, (1)H NMR and (13)C NMR spectral analysis. Pharmacology activities of charge transfer complex were evaluated through antimicrobial, DNA binding/cleavage, antioxidant and cytotoxicity studies. The results reveal that the compound shows good antimicrobial activity against various antibacterial and antifungal species. The DNA interaction indicated that the compound could interact with DNA through intercalation, which is further confirmed by viscosity measurements. The compound should have weak to moderate capacity of scavenging with DPPH, Hydroxyl and ABTS radicals. The cytotoxicity has been evaluated by MTT assay method against MCF-7 cancer cell line., (Copyright © 2015 Elsevier B.V. All rights reserved.)

A single crystal charge transfer (CT) complex, 2-aminopyridinium-4-methylbenzenesulfonate (APTS) was synthesized and recrystallized by slow solvent evaporation solution growth method at room temperature. The complex has been characterized with the elemental analysis, UV-visible, infrared (IR), (1)H and (13)C nuclear magnetic resonance (NMR) spectra. Thermogravimetric (TG) and differential thermal analysis (DTA) were reported the thermal behaviour of the complex. Single crystal XRD studies showed that the orthorhombic nature of the crystal with space group Pbca. The biological activities of CT complex, such as DNA binding and antioxidant activity has been carried out. The results indicated that the compound could interact with DNA through intercalation and show significant capacity of scavenging with 2,2-diphenyl-2-picryl-hydrazyl (DPPH)., (Copyright © 2015. Published by Elsevier B.V.)

Studies concentration on hydrogen-bonded charge-transfer complex formed on the reaction between basic 2,3-dimethylquinoxaline with p-toluenesulfonic acid. The crystal was characterized by IR, NMR, thermal and elemental analysis. The crystal structure was deduced by single crystal X-ray diffraction studies which indicated that cation and anion are linked through strong N(+)-H---O(-) type of hydrogen bond. The hydrogen bonded charge transfer crystal was screened for its pharmacology, such as Calf thymus DNA binding/cleavage, antioxidant properties. The results indicated that the compound could interact with DNA through intercalation and should have weak to moderate capacity of scavenging with DPPH. The high thermal stability is due to the molecular frame work through H-bonding interaction. The microbial activities of synthesised compound were examined against various bacteria and fungi species., (Copyright © 2014 Elsevier B.V. All rights reserved.)

We have developed an effective microwave assisted p-TsOH catalyzed synthesis of pyrido[2,3-a]carbazoles via a one pot reaction of ethanolamine and 1-chloro-2-formyl carbazoles. The structure has been characterized by spectroscopic methods. The electronic spectroscopic experimental evidence strongly showed that the compounds could interact with calf thymus DNA (CT-DNA) through intercalation with a binding constant value of 1.2-3.0×10(4)M(-)(1). All the compounds showed weak to moderate capacity of scavenging with DPPH. The cytotoxicity has been evaluated by MTT assay against MCF-7 cell line and compared with standard drug cisplatin., (Copyright © 2014 Elsevier B.V. All rights reserved.)

Carbazole picrate (CP), a new organic compound has been synthesized, characterized by various analytical and spectroscopic technique such as FT-IR, UV-Vis, (1)H and (13)C NMR spectroscopy. An orthorhombic geometry was proposed based on single crystal XRD study. The thermal stability of the crystal was studied by using thermo-gravimetric and differential thermal analyses and found that it was stable up to 170°C. Further, the newly synthesized title compound was tested for its in vitro antibacterial and antifungal activity against various bacterial and fungal species. Also, the compound was tested for its binding activity with Calf thymus (CT) DNA and the results show a considerable interaction between CP and CT-DNA., (Copyright © 2013 Elsevier B.V. All rights reserved.)