课程文献中心 更多>>

关键词： Hydrazone synthesis   Antioxidant activities   Enzymatic   DFT calculation   Molecular docking  

摘要：

• •
  Novel brominated hydrazone-Schiff base was successfully synthesized.
• •
  Structure confirmed by FTIR, LC-MS, 1D/2D NMR, and UV–vis analyses.
• •
  HSBr exhibited strong antioxidant and enzyme inhibitory activities.
• •
  DFT and docking studies supported experimental biological results.

关键词： Benzo[g]indole scaffolds   [4 + 1] annulation   [2 + 1] annulation   Cyclopropa[c]coumarins   α-bromomalonates  

摘要： Herein, we disclose an efficient [4 + 1] annulation of tetralone-based chalconimines with α-bromomalonates promoted by NaOH under mild conditions. This method delivers a diverse library of functionalized benzo[g]indole derivatives in high yields (up to 95% yields), complete regiocontrol, and broad compatibility toward a wide scope of sensitive functional groups. Notably, a completely divergent reactivity pattern was observed when switching the substrates to 3-acyl-2H-chromenones and their imine derivatives, where the reaction exclusively proceeds through a [2 + 1] annulation to furnish cyclopropa[c]coumarin scaffolds in good yields with excellent regio- and diastereoselectivities (all cases >25:1 dr). Furthermore, the high practical value of this protocol is further showcased by its successful application in further synthetic elaboration and the late-stage functionalization of a pharmaceutical compound. The molecular structure and relative configuration of typical products were unambiguously confirmed by single-crystal X-ray crystallographic analysis.

关键词： 1-benzyl-3-methylimidazolium chloride   Ionic liquid   DFT   RDG   IR   NMR  

摘要：

• •
  All possible conformers of [Bzmim][Cl] were fully optimized using quantum chemical methods in gas phase and various dielectric environments.
• •
  Vibrational spectra were predicted in gas phase and its native environment; UV–Vis and NMR spectra were calculated with solvation effects.
• •
  Structural, electronic, and reactivity features, as well as interionic interactions of the most probable conformer were analyzed in gas phase and its native environment.

关键词： Microwave Synthesis   Antimicrobial assay   Antioxidant assay   Docking   Molecular dynamics   ADMET  

摘要：

• •
  Fabrication of pyrrole linked 1,3,4 thiadiazole derivatives by microwave assisted synthesis.
• •
  In vitro anti-microbial assay for derivatives (5a-5o), 5n was found to be most active derivative against Gram-positive & Gram-negative bacteria.
• •
  Derivative 5c with electron rich (-OH) showed potent free radical scavenging effect against standard.
• •
  Studied the polarization, Interaction energy, HOMO – LUMO orbital energy gap using (DFT calculations) using Gaussian09 at the M06-2X /6-31+G (d, p) level of theory and also perform ADMET study for synthesized derivative.
• •
  The molecular docking results revealed Favorable binding interactions of the newly synthesized derivatives with both DNA gyrase and DHFR enzymes.

关键词： Corrosion inhibitors   Triazole derivatives   DFT   E24 steel   Adsorption   Electrochemical impedance spectroscopy  

摘要：

• •
  NPTA showed the best inhibition efficiency, reaching 89.56% by PDP at 10⁻³ M.
• •
  EIS confirmed strong protection, with Rct reaching 472.21 Ω cm² for NPTA.
• •
  Adsorption followed a predominantly Langmuir-like mixed adsorption mechanism.
• •
  SEM/EDS analysis confirmed protective film formation on inhibited steel surfaces.
• •
  DFT and MD results supported the stronger adsorption tendency of NPTA.

关键词： 1,3,4-thiadiazole ligands   Gold (II) complex   Ligand transformation   Divergent reaction pathways   Hirshfeld surface analysis   Single-crystal X-ray diffraction  

摘要：

• •
  Au(III) promotes both ionic assembly and chemical remodeling of the ligand.
• •
  Minor ligand modifications significantly influence behavior towards Au(III).
• •
  Competing pathways, including Au(III)/Au(II) redox processes, have been identified.
• •
  A dinuclear Au(II) complex resulting from the reduction of Au(III) has been isolated.
• •
  Crystal structures and packing were elucidated by SC-XRD and Hirshfeld analysis.

关键词： Mild steel corrosion   Pyridazinone derivatives synthesis   Mixed-type inhibitors   EIS   Density functional theory (DFT)   Monte Carlo simulation  

摘要：

• •
  Successful synthesis and characterization of two novel pyridazinone derivatives.
• •
  Maximum inhibition efficiency reached 95.98% for PPT and 92.4% for PTD in 1 M HCl.
• •
  Mixed-type inhibition behavior confirmed via potentiodynamic polarization (PDP).
• •
  Adsorption follows the Langmuir model, indicating spontaneous monolayer formation.
• •
  DFT and Monte Carlo studies correlate molecular structure with inhibition potency.

关键词： 9-Anthryl enones   XRD studies   Hirshfeld surface analysis   DFT   Protein-ligand interaction   ADME  

摘要：

• •
  Fifteen (E)-3-(anthracen-9-yl)-1-(substituted aryl) prop-2-en-1-ones were synthesized.
• •
  All enones were analyzed with their spectroscopical and analytical data.
• •
  Enone 14 obtained as single crystal and showed the monoclinic, having space group as $C2/c$.
• •
  Density Functional Theory (DFT) computations study was done for the above enones.
• •
  In-silico and in-vitro properties of the above enones were assessed.

关键词： Colorectal cancer   FGFR2   HIF-1α   PI3K/AKT/mTOR   Tumor progression  

摘要：

• •
  FGFR2 mediates HIF-1α expression through the PI3K/AKT/mTOR pathway in CRC.
• •
  The FGFR2/HIF-1α axis drives CRC malignant behaviors including proliferation, migration, and invasion.
• •
  HIF-1α level is elevated in CRC tissues and positively correlates with FGFR2 expression.
• •
  This axis represents a promising therapeutic target for CRC intervention.

关键词： Biosurfactants   Waste valorization   Circular bioeconomy   Resource recovery   Prickly pear peels   Hydrocarbon remediation   Process kinetics   Techno-economic assessment  

摘要：

• •
  First comparative evaluation of prickly pear peels, sardine heads, chicken feet, and ripened dates as alternative feedstocks for rhamnolipid-type biosurfactant production by Pseudomonas aeruginosa.
• •
  Prickly pear peel waste achieved a record substrate-to-product conversion yield (YP/S = 0.346 g g⁻¹) surpassing literature values for comparable waste-derived feedstocks.
• •
  Predominantly growth-associated production kinetics identified across all substrates, supporting high-productivity bioprocess strategies.
• •
  Preliminary techno-economic assessment at 1000 L pilot scale indicates that extraction yield and energy costs, not substrate price, are the key economic drivers for waste-based biosurfactant production.