Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies.

This paper delves into the polymorphism of 2-[3-(trifluoromethyl)anilino]benzoic acid, commonly referred to as flufenamic acid (FA), a pharmaceutical agent employed in treating inflammatory conditions. The central focus of the study is on a newly unearthed solvatomorphic structure of FA in methanol (FAM), and a thorough comparison is conducted with the commercially available standard structure. Employing a comprehensive approach, including X-ray crystallography, Hirshfeld surface analysis, density functional theory (DFT), molecular docking, and molecular dynamics (MD) simulations, the research aims to unravel the structural and functional implications of solvatomorphism. The X-ray crystal structure analysis brings to light notable differences between the standard FA and solvatomorphic FAM, showcasing variations in intermolecular interactions and crystal packing. Key features such as hydrogen bonding, π···π stacking, and C-H···π interactions are identified as influential factors shaping the stability and conformation of the compounds. Hirshfeld surface analysis further quantifies the nature and contribution of intermolecular interactions, providing a comprehensive perspective on molecular stability. Density functional theory offers valuable electronic structure insights, highlighting disparities in frontier molecular orbitals between FA and FAM. Molecular docking studies against prostaglandin D2 11-ketoreductase explore potential drug interactions, unveiling distinct binding modes and hydrogen bonding patterns that shed light on how the solvatomorphic structure may impact drug-target interactions. In-depth molecular dynamics simulations over 100 ns investigate the stability of the protein-ligand complex, with root mean square deviation and root mean square fluctuation analyses revealing minimal deviations and affirming the stability of FAM within the active site of the target protein.

Redefining Chalcone Synthesis: Aldol Adduct Elimination for the Rapid Access to Thienyl Chalcones.

This paper introduces a unique and novel method for synthesizing thienyl chalcones using iron oxide nanoparticles (FeONPs) as a heterogeneous catalyst. It stands out as a rare example in the literature for the synthesis of these chalcones from 1,3-diketones and various aromatic aldehydes. The magnetic FeONPs employed as the catalyst bring several advantages, including their efficiency, affordability, and ecofriendly nature, making them an attractive choice for producing thiophene chalcones. One noteworthy aspect of this methodology is the utilization of mild reaction conditions, which greatly simplify the operational aspects of the reaction. Synthesized chalcones were confirmed through the application of various techniques, proton-NMR, 13C NMR, mass spectrometry, and single-crystal X-ray diffraction analysis. These analyses provide valuable insights into the chemical compositions and structural characteristics of the synthesized compounds. Significantly, this methodology is reported for the first time in the literature, indicating its novelty and contribution to the field of chalcone synthesis.

Flake-like structure of SrTiO3 nanoparticles dispersed on graphene oxide: A selective and sensitive electrochemical sensor for determination of chloramphenicol in milk and honey samples.

The use of Chloramphenicol (CAP), a potent antibiotic with broad-spectrum capabilities in food-producing animals has been restricted by the European Union and several other countries due to its severe side effects. Thus, CAP must be detected quickly and sensitively. In this investigation, the preparation of SrTiO3 nanoparticles was carried out utilizing a hydrothermal technique. The as-synthesized strontium titanate was decorated on the graphene oxide (SrTiO3/GO) using an ultrasonication method. An electrochemical sensor was developed by employing a modified electrode consisting of SrTiO3/GO, which can accurately detect CAP in food samples. The synergistic effect of SrTiO3 and GO could improve the peak current response. Remarkably, the SrTiO3/GO-modified glassy carbon electrode has a LOD and sensitivity of 6.08 µM nM and 2.771 µA·µM-1·cm-2, respectively. This modified electrode was evaluated in food samples and had an outstanding reaction with a high percentage of recovery, which makes it a potential electrocatalyst for CAP detection.