Synthesis, DFT, Molecular docking Analysis and Antibacterial, Antioxidant Activities of tri-substituted pyrazoles

Pyrazole and its derivatives are contemplated crucial compounds in heterocyclic chemistry which are also used extensively in organic synthesis. These cycles are known for their biological and pharmacological activities. The present investigation is in the interest of some synthesized derivatives containing the pyrazole moieties. (5-Hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-yl)-pyridin-4-yl-methanone (1) and Furan-2-yl-(5-hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-yl)-methanone (2) were synthesized by cyclocondensation of the 1,3-dicarbonyl with the hydrazine derivative with a simple and rapid approach to obtain substituted pyrazole. All structures of these compounds were elucidated by spectral (1H NMR and 13C NMR) analysis. The antibacterial activity of the synthesized compounds was screened against two Gram-positive and Gram-negative bacteria, and all of them displayed moderate activity. The radical scavenging activity of these compounds were evaluated using 1,1-diphenyl-2-picrylhydrazyl (DPPH), the synthetic compounds showed moderate antioxidant activities. In addition, the results obtained from antibacterial activity were further explained with the help of DFT and molecular orbital calculations with a basis set 6-311+G (d, p). The synthesized compounds were docked with 6RKV enzymes with the use molecular docking tools and the docking results are explained all interactions amino acid residue of enzyme and compounds.

Docosahexaenoic Acid Is Naturally Concentrated at the sn-2 Position in Triacylglycerols of the Australian Thraustochytrid Aurantiochytrium sp. Strain TC 20

The Labyrinthulomycetes or Labyrinthulea are a class of protists that produce a network of filaments that enable the cells to glide along and absorb nutrients. One of the main two Labyrinthulea groups is the thraustochytrids, which are becoming an increasingly recognised and commercially used alternate source of long-chain (LC, ≥C20) omega-3 containing oils. This study demonstrates, to our knowledge for the first time, the regiospecificity of the triacylglycerol (TAG) fraction derived from Australian thraustochytrid Aurantiochytrium sp. strain TC 20 obtained using 13C nuclear magnetic resonance spectroscopy (13C NMR) analysis. The DHA present in the TC 20 TAG fraction was determined to be concentrated in the sn-2 position, with TAG (16:0/22:6/16:0) identified as the main species present. The sn-2 preference is similar to that found in salmon and tuna oil, and differs to seal oil containing largely sn-1,3 LC-PUFA. A higher concentration of sn-2 DHA occurred in the thraustochytrid TC 20 oil compared to that of tuna oil.

4-Amino-2-(p-tolyl)-7H-chromeno[5,6-d]oxazol-7-one

The new 4-amino-2-(p-tolyl)-7H-chromeno[5,6-d]oxazol-7-one was successfully prepared through the Au/TiO2-catalyzed NaBH4 activation and chemoselective reduction of the new 4-nitro-2-(p-tolyl)-7H-chromeno[5,6-d]oxazol-7-one. The latter was synthesized by the one-pot tandem reactions of 6-hydroxy-5,7-dinitrocoumarin with p-tolylmethanol under Au/TiO2 catalysis. The dinitrocoumarin was obtained by the nitration of 6-hydroxycoumarin with cerium ammonium nitrate (CAN). The structure of the synthesized compounds was confirmed by FT-IR, HR-MS, 1H-NMR and 13C-NMR analysis. Preliminary biological tests show low anti-lipid peroxidation activity for the title compound.

Synthesis and Biological Evaluation of New Chromenes and Chromeno[2,3-d] pyrimidines

ABSTRACT A simple and efficient approach has been developed to synthesise novel and functionalised 5H-chromeno[2,3-d] pyrimidines derivatives (4a-h). This approach entails treating 2-amino-3-cyano-4H-chromenes (3a-h) with formamidine acetate under microwave irradiations and solvent-free conditions. All structures of new compounds obtained in this study were characterised by IR, MS, 1H and 13C NMR analysis. Additionally, the synthesised compounds were investigated for their antibacterial and antioxidant potential. Compounds 3b, 3c, 3e, 4c and 4e showed significant activities. Keywords: 5H-chromeno[2,3-d] pyrimidine; 4H-chromene; solvent-free conditions; antioxidant activity; antibacterial activity

Synthesis and Evaluation of Anti-Lipase Potential and Molecular Docking of N’-(2-Hydroxy-5-nitrobenzylidene) naphthalene-2-sulfonohydrazide

N’-(2-Hydroxy-5-nitrobenzylidene) naphthalene-2-sulfonohydrazide (SB) was prepared by condensation reaction, of naphthalene-2-sulfonylchloride with 2-Hydroxy-5-nitrobenzaldehyde. The Schiff base product (SB) was isolated, purified and then spectrally characterized via UV-Vis, FT-IR, 1H and 13C NMR analysis, where strong evidences confirmed the formation of the desired product. Pancreatic porcine lipase inhibition of the Schiff base product was evaluated and compared with the reference “Orlistat”. The product was an active as a lipase enzyme inhibitor with IC50 42.65±0.97 mcg/ml. The molecular docking of the compound with porcine pancreatic lipase was investigating, the results of theoretical docking explained the experimental one since several hydrogen bonds between the Schiff base compound and amino acids in lipase were detected. Antimicrobial activity of SB product was also evaluated in vitro against several types of bacteria such as: Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, Klebsiella pneumonia and MRSA by Minimum Inhibitory Concentration (MIC) test using tetracycline (TE) as a standard antibiotic. Results showed a bacteriostatic effect of this compound against bacteria such as MRSA, P. aeruginosa and K. pneumoniae

Synthesis and Evaluation of Anti-Lipase Potential and Molecular Docking of N’-(2-Hydroxy-5-nitrobenzylidene) naphthalene-2-sulfonohydrazide

N’-(2-Hydroxy-5-nitrobenzylidene) naphthalene-2-sulfonohydrazide (SB) was prepared by condensation reaction, of naphthalene-2-sulfonylchloride with 2-Hydroxy-5-nitrobenzaldehyde. The Schiff base product (SB) was isolated, purified and then spectrally characterized via UV-Vis, FT-IR, 1H and 13C NMR analysis, where strong evidences confirmed the formation of the desired product. Pancreatic porcine lipase inhibition of the Schiff base product was evaluated and compared with the reference “Orlistat”. The product was an active as a lipase enzyme inhibitor with IC50 42.65±0.97 mcg/ml. The molecular docking of the compound with porcine pancreatic lipase was investigating, the results of theoretical docking explained the experimental one since several hydrogen bonds between the Schiff base compound and amino acids in lipase were detected. Antimicrobial activity of SB product was also evaluated in vitro against several types of bacteria such as: Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, Klebsiella pneumonia and MRSA by Minimum Inhibitory Concentration (MIC) test using tetracycline (TE) as a standard antibiotic. Results showed a bacteriostatic effect of this compound against bacteria such as MRSA, P. aeruginosa and K. pneumoniae