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Chemosensors, for the recognition of anions have gained great attention in the field of supramolecular chemistry. Novel chromone-based colorimetric chemosensors, SN-1 and SN-2 are reported for the detection of F− and CN− ions. The structural characterization was done by1H-NMR, 13C-NMR, and UV-Vis spectroscopy. Colorimetric properties of the chemosensors were investigated in presence of different species (F−, AcO−, Br−, ClO−4, Cl−, HSO4−, I−, SCN−, and CN−). The chemosensors SN-1 and SN-2 displayed high selectivity towards CN− and F− ions. The limits of detection for SN-1 and SN-2 were found to be 5.5 × 10−8 and 3.3 × 10−8 for the CN− ion respectively. Chemosensor SN-2 showed greater response towards F− ion with low limit of detection 2.8 × 10−8 and its binding constant was assessed to be 2.5 × 104. The chemosensors could be used to detect the F− ion in real samples of toothpaste and in test strips. Density functional theory (DFT) study supported our experimental findings. [ABSTRACT FROM AUTHOR]

Increasing rates of multi-drug resistant (MDR) and extremely-drug resistant (XDR) cases of tuberculosis (TB) strains are alarming, and eventually hampered an effective control of the pathogenic disease. In the present study, nine derivatives of 2,3-bis(2-oxochromen-3-yl)-1,4-diphenyl-butane-1,4-dione (11a–c) and 3,4-(dicoumarin-3-yl)-2,5-diphenyl furans and pyrroles (12a–f) have been synthesized successfully. The experimental data for the anti-tuberculosis activity (using MABA assay) of 2,3-bis(2-oxochromen-3-yl)-1,4-diphenyl-butane-1,4-dione (11a–c) revealed that, in this series, compound 11a showed a better minimum inhibitory concentration of 1.6 μg/mL against Mycobacterium tuberculosis (H37 RV strain) ATCC No-27294, which was better than the MIC value of Pyrazinamide-3.125 μg/mL, Streptomycin-6.25 μg/mL and Ciprofloxacin-3.125 μg/mL. Our synthesis and in-vitro studies thus pointed out the moderate to good anti-TB profiles of substituted furans and pyrroles. [ABSTRACT FROM AUTHOR]

Dandruff is a dermatological, harmless, noninflammatory, chronic scalp condition caused by Malassezia species and recognisable by the white flakes of dead skin in the hair. Mannosylerythritol lipids (MEL) are non-ionic glycolipid surfactants (biosurfactants) with excellent surface-active properties. Their skin compatibility, biocompatibility, biodegradability and remarkable antimicrobial properties make them a potential alternative to conventional surfactants. In the current study, an anti-dandruff shampoo was formulated with different concentrations of sodium lauryl sulphate (SLS) and MEL as surfactants. Two anti-dandruff agents, salicylic acid and benzoic acid, were used. The other ingredients used were xanthan gum, sodium EDTA, urea, Tween 80 and distilled water. The various physicochemical parameters evaluated were colour, clarity, odour, texture, pH, skin irritation, percentage of solid content, dispersibility for dirt, foam formation and foam stability, critical micelle concentration, washability, surface tension, visual stability and antimicrobial test using recommended procedures. The pH ranged from 5.15 to 6.5, the physical appearance was golden yellow, the solids content ranged from 25.1% to 28%, surface tension ranged from 30.64 mN m-1 to 38.00 mN m-1, CMC concentration ranged from 30.14 g/L to 30.16 g/L and foam value ranged from 190 mL to 105 mL. Antimicrobial activity was determined with Staphylococcus aureus (DSM 3463) and Malassezia furfur (ATCC14521). The zone of inhibition ranged from 10 mm to 17 mm (S. aureus) and 14.5 mm to 24 mm (M. furfur), respectively. The shampoo formulated with MEL only (formulation C) showed lower foaming and anti-dandruff activity than the synthetic shampoo (formulation A). However, the anti-dandruff activity increased when MEL was used in combination with SLS (formulation B). This shows that the antimicrobial properties of MEL and SLS together with other antimicrobial agents such as salicylic acid and benzoic acid enhance the properties of the shampoo. SLS can be completely replaced by a combination with biosurfactants to reduce the use of chemical surfactants and improve the anti-dandruff properties. [ABSTRACT FROM AUTHOR]

Human African trypanosomiasis (HAT), a fatal infection caused by Trypanosoma brucei (T. brucei) is considered as a neglected disease in the tropical areas, and newer agents with unique mechanism of action are urgently needed. In this work, 65 Imidazopyridine analogues from known literature were selected for building statistically robust genetic algorithm (GA) based QSAR models. Furthermore, values for the various cross-validation properties supported its statistical robustness (model 1, R tr 2 = 0. 8 5 3 7 , RMSE cv = 0. 3 5 8 6 , MAE cv = 0. 2 6 4 2 , CCC cv = 0. 8 9 5 3 , and Q LMO 2 = 0. 7 8 8 7). Our in silico ADMET analysis revealed that a designed molecule, S10 may act as potent lead (T. brucei, pEC 5 0 (μ M), predicted = 8. 2 0 0) with better pharmacokinetics, no carcinogenicity, class III acute oral toxicity, minimal OCT1 and OCT2 inhibitions and no eye corrosion profiles. Our molecular docking analysis (on 42 drug targets) for a dataset and designed molecules demonstrated higher binding affinity of Imidazopyridine analogues with T. brucei farnesyl diphosphate synthase (TbFPPS) (PDB id: 2I19). This observation was further supported by 100 ns molecular dynamics analysis retaining better stability of complex. Thus, imidazopyridine analogues would provide a promising scaffold for the development of anti-HAT agents. Human African trypanosomiasis (HAT), a fatal infection caused by Trypanosoma brucei, is considered as a neglected disease in the tropical areas, and newer agents with unique mechanism of action are urgently needed. In this present work, 65 Imidazopyridine analogues from known literature were selected for building statistically robust genetic algorithm (GA) based QSAR models. Furthermore, values for the various cross-validation properties supported its statistical robustness. Our in-silico ADMET analysis revealed that a designed molecule, S10 may act as potent lead (T. brucei, pEC 50 (μM), predicted = 8.200) with better pharmacokinetics, no carcinogenicity, class III acute oral toxicity, minimal OCT1 and OCT2 inhibitions, and no eye corrosion profiles. [ABSTRACT FROM AUTHOR]

A green protocol for the synthesis of unsubstituted imidazoles has been demonstrated herein. The reaction is realized using commercially available lipase enzyme, porcine pancreas lipase (PPL) in water. The reaction conditions are selective and mild which helped to tolerate a wide variety of functional groups to give the desired products in good chemical yields. [ABSTRACT FROM AUTHOR]