Single crystals of 3-Nitroacetanilide, an organic NLO material, were successfully prepared through slow evaporation solution growth method. The crystal structure (space group – P21), determined by single crystal X-ray diffraction (XRD) analysis, and exhibited a non-centrosymmetric arrangement. The functional groups were identified using FTIR analysis. The optimized structure and geometry parameters of the title compound were analyzed with B3LYP method and 6–311 g++(d, p) basis set. The chemical properties such as frontier orbital analysis, the molecule reactivity region (MEP) coloring map were analyzed. The thermal analysis may reveals the thermal stability upto 300o C. The UV-Vis spectrum of the material exhibited a lower optical cut-off at 400 nm, indicating transparency in the visible region. The second harmonic generation (SHG) efficiency was determined using the Kurtz powder technique. Additionally, the dielectric behavior crystals were measured as functions of frequency and temperature, and the obtained results are thoroughly discussed.
Bromodomain-mediated recognition of acetylated lysine couples histone acetylation to oncogenic transcription, and the CREB-binding protein (CBP) bromodomain has become a target of interest in prostate cancer and acute myeloid leukaemia. Inhibitors such as CCS1477 have reached clinical trials, but selectivity over the BET family remains difficult to achieve, in part because several reported chemotypes engage both families. Here we take the CBP bromodomain co-crystal structure with the sulfonamide-indole ligand YF2-23 (PDB 7JUO) as a starting point and ask whether substitution on this scaffold can be biased toward CBP. A two-dimensional structural similarity search of the PubChem Compound database returned 392 analogs, which were docked against the acetyl-lysine recognition site. Three compounds, CID135236185, CID66966190 and CID135236309, were the only members of the set to score at or below − 10.0 kcal/mol and were carried forward to duplicate 1 µs all-atom molecular dynamics simulations. CID135236309 formed the most stable complex, with the lowest backbone RMSD (0.233 nm) and RMSF (0.140 nm) and hydrogen bond occupancy comparable to the reference, whereas CID66966190, which lacks a sulfonamide N-H donor, maintained no persistent hydrogen bond to the protein across either replicate. MM-GBSA rescoring over the final 10 ns of each replicate ranked all three analogs below YF2-23, at -34.98, -32.97 and − 25.60 kcal/mol against − 37.26 kcal/mol. Because the configurational entropy term is omitted these values are comparative rankings rather than affinity predictions, and no compound is proposed as more potent than the reference. The study is computational and its predictions are untested experimentally; all structures, poses and simulation inputs are deposited to enable experimental follow-up.
The current research aims to evaluate the yield and chemical composition of coriander (Coriandrum sativum) essential oils extracted from the two States of India by hydro-distillation. The fresh aerial parts collected from the cultivated fields of Mangoli (Uttarakhand, UK) and Bareilly (Uttar Pradesh, UP) were followed by hydrodistilation, analysis through GC and GC–MS to determine and quantify the essential oil compounds. The comparison showed that there were phytochemical variations between the samples. UK coriander oil had 23 identified compounds with a preponderance of n-tetradecanol, (2E)-decenal, and (2E)-dodecanal, whereas UP coriander oil had thirty-two identified constituents which had n-decanal in dominance along with (2E)-decenal, cyclooctanol, (2E)-dodecanal and n-decanol. These results lead to the picture of the phytochemical diversity of Indian coriander and enable further usage of region-specific chemotypes as a potential source of bioactivity and market utility. This study presents the first GC-MS characterization of C. sativum aerial parts essential oil from Uttar Pradesh and compares its volatile composition with Uttarakhand populations and its potential significance for cultivation, quality evaluation, and future chemotype-based studies.
A chromone derivative (P1) was isolated from the chloroform extract of Cassia fistula fruits through silica gel column chromatography and characterized by FTIR, 1H NMR, 13C NMR, DEPT-135, HMBC, and LC-MS/MS analyses. Spectroscopic data confirmed the presence of a hydroxylated 2-substituted chromone skeleton with the molecular formula C₁₈H₂₄O₄. The antimicrobial activity of P1 was evaluated against selected bacterial and fungal strains using the agar disc diffusion method, where the compound exhibited moderate antibacterial activity against Staphylococcus aureus, Bacillus subtilis, Salmonella typhimurium, and Escherichia coli, with inhibition zones ranging from 12.3 ± 0.6 to 18.3 ± 0.6 mm, while significant antifungal activity was observed against Trichoderma harzianum and Aspergillus niger, showing inhibition zones of 27.7 ± 0.6 and 19.3 ± 0.6 mm, respectively. Molecular docking studies further demonstrated favorable binding affinities (-6.2 to -8.3 kcal/mol) against antibacterial, antiviral, and antifungal target proteins through hydrogen bonding, π–π stacking, alkyl, and π-alkyl interactions with key amino acid residues. Among the investigated targets, the strongest binding interaction was observed with the viral protein 9 × 2O (-8.3 kcal/mol). These findings suggest that the isolated chromone derivative possesses promising broad-spectrum antimicrobial potential and may serve as a potential lead compound for future drug development.
Vanadium is substituted into the primary structure of tungstophosphoric acid and subsequently dispersed on different supports. The physicochemical properties of vanadium-containing tungstophosphoric acid (TPAV) catalyst are derived from various spectroscopic methods. FT-IR and Raman analysis suggest that vanadium is present in the primary structure of heteropolytungstate. The TPAV retained its Keggin ion structure after dispersing on various supports. The catalytic activity of these catalysts was investigated for the oxidative amination of 2-cyclohexenone with aniline. The catalyst's activity depends on the number of vanadium ions present in the heteropolytungstate and the nature of the support. The silica-supported TPAV catalyst provides higher activity than niobia and zirconia supports. The catalyst’s elevated catalytic activity is due to its suitable acidity and redox properties. The reaction was studied under different conditions, and the optimal parameters were established. The catalyst is stable and shows consistent activity upon reuse.
