A cheminformatics and DFT exploration of a brominated sulfonamide with nonlinear optical response and preliminary in silico bioactivity assessment.

Structure-Property Relationships in Acylhydrazone-Based Molecules: Photophysics, Aggregation, and Metal-Binding Limitations.

This study investigates structure-property and structure-limitation relationships in a series of newly synthesised low-molecular-weight acylhydrazone derivatives obtained via ultrasonic-assisted condensation of heterocyclic aldehydes (pyrimidine, morpholine, and imidazole derivatives) with 4-methyl-1,2,3-thiadiazole-5-...

Computational Exploration of the Structural, Electronic and Nonlinear Optical Properties of Substituted Piperidine Scaffold: A DFT and Molecular Docking Approach

An investigation into the structural, electronic and reactive properties of a substituted piperidine scaffold were conducted using density functional theory (DFT) at the B3LYP/6-31 G(d) level of theory. Molecular geometry optimization established a stable equilibrium structure. Frontier molecular orbital (FMO) analysis...

Synthesis, Structural Elucidation and DFT Studies of Novel Coumarin Derivative with Docking, ADMET Analysis and Antibacterial Activities

Elucidation of the spectral and structural characteristics of nitrofurantoin-4-hydroxybenzamide cocrystal.

Cocrystallization has emerged as an important strategy in supramolecular chemistry for tuning the physicochemical properties of active pharmaceutical ingredients (APIs). In this study, a cocrystal composed of nitrofurantoin (NF) and 4-hydroxybenzamide (4HBAM) is systematically investigated using combined experimental a...

Synthesis and multimodal characterization of flavonols: electrochemical, spectroscopic, and DFT approaches.

Five flavonols bearing electron-donating and electron-withdrawing substituents were synthesized and characterized by NMR spectroscopy, mass spectrometry, UV-Vis spectroscopy, and cyclic voltammetry. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed to investigate their molecular...

A novel pyridine-functionalized naphthoxazine: thermal stability, proton and metal ion-responsive optical sensing, and biological activity with DFT validation

A novel pyridine-functionalized naphthoxazine monomer synthesized via a one-pot Mannich condensation and fully characterized by 1D/2D NMR, FTIR, and HRMS is reported, establishing a versatile platform for naphthoxazine-based multifunctional materials with potential applications in flame-retardant coatings, optical sens...