Synthesis, biological evaluation and X-ray crystallographic analysis of novel (E)-2-cyano-3-(het)arylacrylamides as potential anticancer agents

Supramolecular structure, Hirshfeld surface analysis, optical study and DFT calculations of a new chlorostannate(II) hybrid material

Broad-band luminescence involving fluconazole antifungal drug in a lead-free bismuth iodide perovskite: Combined experimental and computational insights.

Synthesis, crystal structure, DFT calculations, NBO, Fukui function, NCI-RDG, Hirshfeld surface analysis, NLO properties and molecular docking analysis on (E)-N'-(3-methoxybenzylidene)-2-(quinolin-8-yloxy) acetohydrazide

Integrated insights into the structure, spectroscopy, and reactivity of a novel Brucinium Tetraphenylborate: A comprehensive computational and experimental study

Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach

Structural characterizations, Hirshfeld surface analyses, and third-order nonlinear optical properties of two novel chalcone derivatives

1,2-Benzothiazines are bioactive compounds with diverse pharmacological properties. We report here the synthesis of a series of dimers containing 1,2-benzothiazine scaffolds as potential pharmacophores. The characterization of compounds was done using analytical techniques such as FT-IR, 1H NMR, and elemental analyses. The molecular structures of the compounds (5-8) were confirmed by X-ray crystallography. The molecular interactions in compounds (5-8) were determined by Hirshfeld Surface Analysis (HSA). Density functional theory (DFT) investigations were carried out to calculate vibrational properties, NMR behaviour, dipole moments, molecular electrostatic potential (MEP), frontier molecular orbital (FMO), natural bonding orbital (NBO) analysis and global reactivity descriptors. The global reactivity descriptors indicated the charge transfer reactions and stabilized as follows: 8 > 7 > 6 > 5. In FMO analysis a substantial HOMO-LUMO gap, ranging from 4.43 to 5.12 eV, with high LUMO values was observed for all compounds, while the highest value for linear polarizability was found in compound 8. The in vitro and in silico studies confirm that compound 8 is more active toward AChE and BChE enzymes.

Synthesis, molecular structure, Hirshfeld surface analysis, NCI-RDG, spectral characterization analysis, nonlinear optical properties, and in silico molecular docking of (E)-3-(3-(2-methoxyphenyl)-4-methylthiazol-2(3H)-ylidene) benzo[4,5] imidazo [1,2-c] thiazole-1(3H)-thione

Stabilization of supramolecular network of fluconazole drug polyiodide: Synthesis, computational and spectroscopic studies

Urolithins (Uro) are human microflora-derived metabolites of ellagic acid and ellagitannins. It has been shown to be a powerful modulator of oxidative stress, agents with potential anti-inflammatory, antiproliferative, and antiaging properties. The present study aimed to explore the drug-likeness, toxicity, and bioactivity score of urolithins that were required to be considered oral drug-active using the web-based softwares, Molinspiration, and protox_II. In addition, the chemical reactivity descriptors of the urolithins (Uro A, Uro B, Uro, C, Uro D) were also determined through density functional (DFT) calculations. Furthermore, electrostatic potential (MEP), natural bonds orbitals (NBO), HOMO–LUMO energies, chemical reactivity descriptors, dipole moment, and Fukui functions of all the urolithins were investigated by resorting the conceptual of DFT at the M06-2X/6-311++G (d, p) basis set as a tool to analyse and comprehend the molecular interaction. The results showed that all the urolithins comply with the Lipinski's rule of five and have biological activity. According to the toxicity predictions, Uro A, Uro C, and Uro D belong to class 4 while Uro B belongs to class 6. The chemical reactivity and stability features of the investigated compounds were evaluated using global chemical reactivity descriptors calculated from the Frontier Molecular Orbitals (FMOs) energies gap, which revealed that the stability order of the molecules was Uro B > Uro C > Uro D > Uro A. The present findings indicate that the urolithins could be a promising candidate for development into a therapeutic medication. Communicated by Ramaswamy H. Sarma

Mixed-ligand complexes of copper(ii) with thienoyltrifluoroacetonate (TTA-H), 2,2′-bipyridine (bipy), 1,10-phenanthroline (phen), and tetramethylethylenediamine (tmen), associated with counter ions such as Cl−, and NO3− have been synthesized and characterized by molar conductance measurements, elemental analysis, mass spectrometry, IR and UV-Vis spectroscopy, antimicrobial activity, cytotoxicity assay studies, and single-crystal X-ray diffraction. The UV-Vis spectra and crystal structures are consistent with the adoption of square pyramidal geometry for all of the complexes except [Cu(TTA)tmen]NO3 and [Cu(TTA)2tmen] which have square planar and octahedral geometries, respectively. Conductance measurements of the mixed-ligand complexes indicated that they were all non-electrolytes, with the ligands and anions being coordinated to Cu except [Cu(TTA)tmen]NO3 which is a 1 : 1 electrolyte. All of the complexes were moderately active on all the fungi tested (Candida albicans, Aspergillus niger, Penicillium notatum, Rhizopus stolonifer) except [Cu(TTA)bipyCl] which showed increased activity in Candida albicans and Aspergillus niger. All of the compounds tested showed LC50 values greater than 100 with [Cu(TTA)(phen)NO3] being the least toxic of the compounds. Molecular geometries of the complexes were optimized at the PBE1PBE/def2SVP and PBE1PBE/6-311g(d,p) level of theory and the results were compared with the single-crystal X-ray diffraction data. Electronic properties such as HOMO, LUMO, HOMO–LUMO gaps and global reactivity descriptors are reported at the PBE1PBE/6-311g(d,p) level of theory. Hirshfeld surface analysis was carried out to investigate the cooperative non-covalent supramolecular interactions within the various complexes.

Modern laboratory medicine relies on analytical instruments for bacterial detection, focusing on biosensors and optical sensors for early disease diagnosis and treatment. Thus, Density Functional Theory (DFT) was utilized to study the reactivity of glycine interacted with metal oxides (ZnO, MgO, and CaO) for bacterial detection. Total dipole moment (TDM), frontier molecular orbitals (FMOs), FTIR spectroscopic data, electronic transition states, chemical reactivity descriptors, nonlinear optical (NLO) characteristics, and molecular electrostatic potential (MESP) were all investigated at the B3LYP/6–31G(d, p) level using DFT and Time-Dependent DFT (TD-DFT). The Coulomb-attenuating approach (CAM-B3LYP) was utilized to obtain theoretical electronic absorption spectra with the 6-31G(d, p) basis set to be more accurate than alternative quantum chemical calculation approaches, showing good agreement with the experimental data. The TDM and FMO investigation showed that glycine/CaO model has the highest TDM (10.129Debye) and lowest band gap (1.643 eV). The DFT computed IR and the experimental FTIR are consistent. The calculated UV-vis spectra showed a red shift with an increase in polarity following an increase in the absorption wavelength due to the interaction with ZnO, MgO, and CaO. Among the five solvents of water, methanol, ethanol, DMSO and acetone, the water and DMSO enhances the UV-Vis absorption. Glycine/CaO model showed high linear polarizability (14.629 × 10−24esu) and first hyperpolarizability (23.117 × 10−30esu), indicating its potential for nonlinear optical applications. The results showed that all model molecules, particularly glycine/CaO, contribute significantly to the development of materials with potential NLO features for sensor and optoelectronic applications. Additionally, MESP confirmed the increased electronegativity of the studied structures. Additionally, glycine/ZnO nanocomposite was synthesized and characterized using IR and UV-visible spectroscopy to determine their structural and spectroscopic features. It was discovered that there was good agreement between the DFT computed findings and the related experimental data. The antibacterial activity of glycine/ZnO nanocomposites against Staphylococcus aureus (S. aureus) and Pseudomonas aeruginosa were studied in terms of concentration and time. The results showed that increasing the concentration of glycine/ZnO nanocomposite significantly enhanced its antibacterial efficacy by lowering optical density. Notably, Pseudomonas aeruginosa exhibited lower susceptibility to the nanocomposite compared to S. aureus, requiring higher concentrations for effective bactericidal action. In summary, this study contributes novel insights into the dual functionality of glycine-metal oxide complexes, with significant implications as optical biosensor for microbial detection.

In the present work 4,6-bis(4-fluorophenyl)-5,6-dihydropyrimidin-2(1H)-one was synthesized by condensation of (2E)-1,3-bis(4-fluorophenyl)prop-2-en-1-one with urea in basic medium. The synthesized compound was characterized by using FT-IR and 1H NMR spectroscopic techniques. To determine the molecular structure of synthesized molecule some quantum chemical calculations were carried out by density functional theory (DFT) with employing B3LYP level at 6-311++G(d,p) basis set in gas phase, water and CCl4 solvents by using Gaussian-03 package. The optimized geometrical parameters, thermochemical parameters and global reactivity descriptors have been computed. The frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analysis also performed to explore the reactivity of title molecule at same level of theory. The vibrational frequencies of title molecule were analysed and compared with the corresponding experimental data. The results show fair correlation between the calculated frequencies in gas phase and experimental frequencies. The effect of water and CCl4 solvents on vibrational frequencies and global chemical reactivity descriptors were also examined. Obtained results show that polar solvent water decreased the carbonyl stretching frequency largely while other frequencies in water and CCl4 are slightly different than gas phase. There is no significant change by solvents were observed on energy gap (∆E) and global reactivity descriptors of studied molecule.

A green, microwave-assisted synthetic route was developed for the efficient preparation of 4-(4-methylphenyl)−1,3-thiazole-2-amine (MPTAA), offering a rapid and environmentally benign alternative to conventional methods. The molecular structure was unambiguously confirmed by IR, NMR, and single-crystal X-ray diffraction (SC-XRD) analyses. To provide deeper structural insight beyond experimental characterization, density functional theory (DFT) calculations were performed using the B3LYP/6-311++G(d,p) level of theory, enabling detailed evaluation of electronic structure, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), and chemical reactivity descriptors. Hirshfeld surface analysis and 2D fingerprint plots further elucidated the nature of intermolecular interactions in the crystal lattice. Biological evaluation revealed that MPTAA exhibits superior antibacterial activity against E. coli and B. subtilis (MIC = 500 µg/mL) compared to streptomycin (1000 µg/mL), while showing moderate antifungal activity against C. albicans and S. cerevisiae (1250 µg/mL) relative to fluconazole (1000 µg/mL). Notably, the compound demonstrated significant antibiofilm activity against E. coli (IC₅₀ = 99.25 µg/mL) and promising anticancer activity against the human colon cancer HT-29 cell line (IC₅₀ = 71 µg/mL). The combined green synthetic strategy, comprehensive experimental – theoretical structural correlation, and multipronged biological evaluation distinguish this study and highlight MPTAA as a promising scaffold for further pharmaceutical development.

Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine: A combined experimental and theoretical study