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A new Schiff base (E)-4-((4-bromobenzylidene) amino) benzenesulfonamide (M2) was synthesized by the reaction between 4-bromobenzaldehyde and sulfanilamide followed by characterization using IR, Raman, UV–Visible, 1HNMR, and 13CNMR spectral techniques. This was followed by electronic structure studies using DFT and TD-DFT. We simulated the IR spectrum using B3LYP/6-31+G(d,p) level of theory, followed by a comparison with experimental spectra and detailed potential energy distribution and vibrational assignment analysis. The comparison of experimental UV and simulated UV spectrum using TD-DFT B3LYP/6-31+G(d,p) in DMSO solvent atmosphere gave good agreement. As Schiff bases are biologically active, we checked for the potential activity of the synthesized compound with the help of ADMET prediction and found it to be active. Wavefunctions related properties like ELF, LOL, and ELF are also reported. Prediction of biological activity spectrum study indicated possible antibacterial activity against bacteria, which is supported by molecular docking against Staphylococcus aureus (3U2D) protein with a docking score of ?7.1 kcal/mol. Experimental antibacterial study using the compound and standard drugs confirmed this prediction. 相似文献
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AgNO3 Catalyzed Regio‐Selective Synthesis of 3‐Alkyl/Aryl‐idene‐3,4‐dihydro‐4‐tosyl‐2H‐1,4‐Benzoxazine: Novel Anti‐Tubercular Scaffolds 下载免费PDF全文
Sivanandhan Karunanidhi Rajshekhar Karpoormath Milan Bera Rajesh A. Rane Mahesh B. Palkar 《Journal of heterocyclic chemistry》2016,53(5):1611-1616
A facile and efficient method for the construction of 3‐alkyl/aryl substituted 1,4‐benzoxazine and benzoxazepine via AgNO3 catalyzed cyclization of propargyloxy sulfonamides and their anti‐tubercular activity against Mycobacterium tuberculosis H37RV is described. This cyclization proceeds through 6‐exo‐dig manner to generate the products in moderate to good yields. 相似文献
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A facile, efficient, three-component reaction of 2,3,4,9-tetrahydro-1H-carbazol-1-one, malononitrile, and aromatic/heteroaromatic aldehydes in dimethylformamide (DMF) gave pyrano[2,3-a]carbazoles in good yields, at reflux condition, using a catalytic amount of piperidine. 相似文献
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Ganeshan Sivanandhan Muthukrishnan Arun Subramanian Mayavan Manoharan Rajesh Murugaraj Jeyaraj Gnanajothi Kapil Dev Markandan Manickavasagam Natesan Selvaraj Andy Ganapathi 《Applied biochemistry and biotechnology》2012,168(3):681-696
Adventitious root cultures derived from leaf derived callus of Withania somnifera (L.) Dunal were treated with methyl jasmonate and salicylic acid independently. Biomass accumulation, culture age, elicitation period, and culture duration were optimized for higher withanolides production in the two best-responding varieties collected from Kolli hills (Eastern Ghats) and Cumbum (Western Ghats) of Tamil Nadu, India. Between the two elicitors, salicylic acid (SA) improved the production of major withanolides (withanolide A, withanolide B, withaferin A, and withanone) as well as minor constituents (12-deoxy withastramonolide, withanoside V, and withanoside IV) in the Kolli hills variety. Treatment of root biomass (11.70?g FW) on 30-day-old adventitious root cultures with 150???M SA for 4?h elicitor exposure period resulted in the production of 64.65?mg?g?l dry weight (DW) withanolide A (48-fold), 33.74?mg?g?l DW withanolide B (29-fold), 17.47?mg?g?l DW withaferin A (20-fold), 42.88?mg?g?l DW withanone (37-fold), 5.34?mg?g?l DW 12-deoxy withastramonolide (nine fold), 7.23?mg?g?l DW withanoside V (seven fold), and 9.45?mg?g?l DW withanoside IV (nine fold) after 10?days of elicitation (40th day of culture) when compared to untreated cultures. This is the first report on the use of elicitation strategy on the significant improvement in withanolides production in the adventitious root cultures of W. somnifera. 相似文献
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