Crystal structure and Hirshfeld surface analyses, crystal voids, inter-molecular inter-action energies and energy frameworks of 3-benzyl-1-(3-bromoprop-yl)-5,5-di-phenyl-imidazolidine-2,4-dione.

The title mol-ecule, CHBrNO, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions form helical chains of mol-ecules extending along the -axis direction that are linked by additional weak C-H⋯π(ring) inter-actions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.

A Sustainable Solution for the Adsorption of C.I. Direct Black 80, an Azoic Textile Dye with Plant Stems: in an Aqueous Solution.

The presence of pollutants in water sources, particularly dyes coming by way of the textile industry, represents a major challenge with far-reaching environmental consequences, including increased scarcity. This phenomenon endangers the health of living organisms and the natural system. Numerous biosorbents have been utilized for the removal of dyes from the textile industry.

Crystal structure, Hirshfeld surface analysis, and calculations of inter-molecular inter-action energies and energy frameworks of 1-[(1-hexyl-1-1,2,3-triazol-4-yl)meth-yl]-3-(1-methyl-ethen-yl)-benzimidazol-2-one.

The benzimidazole moiety in the title mol-ecule, CHNO, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into a network structure. There are no π-π inter-actions present but two weak C-H⋯π(ring) inter-actions are observed.

An Investigation of Novel Series of 2-Thioxo-1,3-dithiol-carboxamides as Potential Antispasmodic Agents: Design, Synthesis via Coupling Reactions, Density Functional Theory Calculations, and Molecular Docking.

This study reports the synthesis of 2-thioxo-1,3-dithiol-carboxamides () under mild conditions at room temperature using HBTU as a coupling agent, which significantly improved amide bond formation. The synthesized compounds were characterized using several analytical techniques, including H and C NMR spectroscopy, and HRMS, confirming their intended structures and structural integrity. A DFT computational study at the B3LYP/6-31G(d,p) level was conducted on the four synthesized compounds to compare their electronic properties and molecular structures.

Synthesis and In Silico Analysis of New Polyheterocyclic Molecules Derived from [1,4]-Benzoxazin-3-one and Their Inhibitory Effect against Pancreatic α-Amylase and Intestinal α-Glucosidase.

This study focuses on synthesizing a new series of isoxazolinyl-1,2,3-triazolyl-[1,4]-benzoxazin-3-one derivatives -. The synthesis method involves a double 1,3-dipolar cycloaddition reaction following a "click chemistry" approach, starting from the respective [1,4]-benzoxazin-3-ones. Additionally, the study aims to evaluate the antidiabetic potential of these newly synthesized compounds through in silico methods.