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Objective: The tandem Knoevenagel-cyclocondensation reaction of aromatic aldehydes, malonitrile, and phenylhydrazine in water and ethanol at room temperature is described as an effective, one-pot, threecomponent synthesis of many scientifically relevant heterocyclic compounds. Methods: As a part of our efforts, we have synthesized pyrazole-4-carbonitriles and characterized using various spectroscopic methods and subjected for antimicrobial analysis. Results and Discussion: From our analysis, we observed best in vitro candidate as 5-amino-3-(2,5-difluorophenyl)-1-phenyl-1H-pyrazole-4-carbonitrile. The molecular docking analysis on common bacterial target suggested the involvement of 2,2-dialkylglycine decarboxylase (PDB ID: 1D7U) as a target for compound (IVi) (docking score: –9.32 kcal/mol). Furthermore, a molecular dynamic simulation of 100 ns resulted in the stability of best docked candidate, (IVi): 1D7U. Conclusions: We propose that best docked candidate, (IVi) as potential antimicrobial agents. [ABSTRACT FROM AUTHOR]

A new series of benzofuran derivatives have been synthesized by the reaction of substituted N-(4-aminophenyl)-1-benzofuran-2-carboxamide with substituted aromatic sulfonyl chlorides in the presence of base with a suitable solvent at 30–100°C temperature and further characterized by Fourier-transform infrared spectroscopy (FT-IR), Proton nuclear magnetic resonance (1H-NMR), elemental analysis and mass spectroscopy studies. All the 26 newly synthesized compounds (Xa–z) were tested for their in-vitro antitubercular (anti-TB) activity against Mycobacterium tuberculosis H37Rv strains. Benzofuran based sulfamides (Xa) and (Xu) were found more potent with the minimum inhibitory concentration (MIC) values 64 µg/mL of each against M. tuberculosis H37Rv; which were then supported by molecular docking studies to gain more insights on the mode of inhibition of M. tuberculosis Polyketide synthase. [ABSTRACT FROM AUTHOR]

A new series of 20 benzofuran based sulphonamides was synthesized from salicylaldehyde and ortho-vanillin. Synthesized compounds (VIIIa–VIIIt) were characterized using FT-IR (Fourier-transform infrared spectroscopy), 1H-NMR (Proton nuclear magnetic resonance) and Mass spectroscopic studies. All 20 compounds were subjected to in vitro antitubercular activity against Mycobacterium tuberculosis H37Rv strains. Compounds (VIIIj), (VIIIi), (VIIIo) and (VIIId) were found to exhibit lower MICs (the minimum inhibitory concentrations) as 13, 18, 17 and 19 µg/mL respectively. To predict plausible modes of binding of these compounds, we carried out molecular docking analysis against a target type III polyketide synthase PKS18 from M. tuberculosis (PDB ID: 1TED). [ABSTRACT FROM AUTHOR]