The two pyrazole derivatives have been regioselectively synthesized and characterized by single crystal X-ray diffraction study. The study revealed that the compounds crystallized in the monoclinic crystal system with the space group P21/n for A1 and P21/c for A2. The electronic structure of the two regioisomeric forms of pyrazole compounds A1 and A2 was predicted by the DFT calculations utilizing a M06-2X/def2-TZVP basis set. The molecular stability and reactivity have been evaluated using frontier molecular orbital analysis. Molecular electrostatic potential (MEP) analysis shows the sites of nucleophilic and electrophilic reactivity. In addition, Hirshfeld surface analysis was performed and two-dimensional fingerprint plots were calculated to visualise intermolecular interactions in the crystal structure. Hirshfeld analysis and fingerprint plots enable the identification of H & sdot;& sdot;& sdot;H and C & sdot;& sdot;& sdot;H contacts as major interactions with significant difference in percent contribution in the two molecules. Docking studies predicted that A1 and A2 have suitable structures to target SARS-CoV-2 protein (PDB ID: 2D2R), which was further validated using molecular dynamics studies.
A novel series of (S)-3-(5-fluoropyridin-2-yl)-5-(piperidin-3-yl)-1,2,4-oxadiazole derivatives (7a-s) was designed, synthesized, and evaluated for inhibitory activity against Vipera russellii venom phospholipase A2 fraction VIIIa (VRV-PL-VIIIa), a key enzyme implicated in inflammatory pathways. The structures of the synthesized compounds were confirmed by IR, 1H NMR, and 13C NMR spectral analyses. In vitro enzymatic assays demonstrated concentration-dependent inhibition of VRV-PL-VIIIa, with IC50 values ranging from 9.2 to 82 mu M. Among the series, compound 7k exhibited the most potent inhibitory activity (IC50 = 9.2 mu M). Furthermore, compound 7k displayed significant concentration-dependent inhibition of 5-lipoxygenase (5-LOX), indicating its potential as a dual anti-inflammatory agent. Molecular docking studies revealed favorable binding interactions within the sPLA2 active site, with binding affinities ranging from -5.39 to -7.65 kcal/mol. Density Functional Theory (DFT) calculations showed a moderate HOMO-LUMO energy gap (4.27 eV), suggesting an optimal balance between electronic stability and chemical reactivity. ADME predictions indicated favorable pharmacokinetic properties, including good oral bioavailability, membrane permeability, and compliance with Lipinski's rule of five. Additionally, 200 ns molecular dynamics simulations confirmed the stability of the 7k-sPLA2 complex, supported by persistent hydrogen-bonding and hydrophobic interactions within the active site. Collectively, these findings identify compound 7k as a promising lead scaffold for the development of potent sPLA2 inhibitors with potential anti-inflammatory activity.
An emerging sorbent citric acid-activated Lablab purpureus husk (CA-LLPh) was developed and tested as an affordable adsorbent for removing three anionic dyes namely, Eriochrome Black T (EBT), Eosin Yellow (EY) and Methyl Red (MR) from waste water using fixed bed column adsorption method. The adsorbent was characterised with Fourier Transformer Infrared Spectroscopy (FTIR) for spectral data and Scanning Electron Microscopy (SEM) which showed that adsorptive surface morphology. Experimental optimized factors such as initial dye concentration, adsorbent dose, pH, contact time and flow rate were optimized. The maximum dye removal occurred at 50 μg/mL for EBT and EY (98.2–98.8
Plant productivity is severely constrained by diverse pathogens, among which oomycetes represent some of the most destructive threats to global agriculture. These filamentous microorganisms cause devastating diseases, including potato late blight and downy mildew, leading to significant yield losses in major crops. Successful infection relies on the formation of haustoria through which oomycetes deliver numerous effector proteins that manipulate host cellular processes and suppress both pattern-triggered and effector-triggered immunity. To date, three major classes of oomycete effectors, including RXLR, Crinkler, and CHXC, along with a putative class YxSL [RK], have been identified in oomycetes. These effector molecules, along with the recently identified apoplastic effectors, play key roles in governing compatible and incompatible interactions and establishing disease in the host plant. Plants perceive these effectors by deploying multilayered immune strategies including plasma-membrane localized pattern-recognition receptors (PRRs) and intracellular NLR receptors that induce redox- and hormone-regulated defense pathways, and dynamic remodeling of transcriptional and metabolic networks. Understanding these effectors and how they manipulate host defense is a prerequisite for the generation of disease-resistant plants. In this review, we discuss the recent progress in the oomycete effectors, their secretion system, and their targets in the plant cells. By integrating pathogen strategies with host immune responses, we highlight how effector-mediated manipulation of plant signaling provides new opportunities for breeding and engineering broad-spectrum and durable resistance against oomycete pathogens.
A novel Schiff base derivative, (E)-N′-(2,6-dimethoxybenzylidene)-3-hydroxy-2-naphthohydrazide (F5), was synthesized and systematically investigated for its structural, electronic, and nonlinear optical (NLO) properties. The compound was characterized by FTIR and NMR spectroscopy, while single-crystal X-ray diffraction confirmed its orthorhombic Pbca crystal system stabilized by C–H···O and C–H···π interactions. Hirshfeld surface analysis revealed dominant H···H (44.5
