Comprehensive Study of a Mercaptopyridine Derivative: Single Crystal Structure, Spectral Characterization, DFT, In silico Studies, and Biological Activity

ChemistrySelect, Год журнала: 2025, Номер 10(2)

Опубликована: Янв. 1, 2025

Abstract In this present study, a new compound 2‐{[(2,3,5,6‐tetramethylphenyl)methyl]sulfanyl}pyridin‐1‐ium bromide (MCPD1) was synthesized from mercaptopyridine and mono bromo durene. Single crystal X‐ray diffraction, 1 H NMR, 13 C FT‐IR were used to characterize the structure. The single diffraction results indicated that title crystallizes in monoclinic system with P 21/c space group lattice parameters of = 12.806(4) Å,b 9.266(3) Å, c 14.919(4) Å is stabilized by strong intermolecular hydrogen bond. Hirshfeld surface analysis, technique for quantifying molecular interactions, employed investigate Theoretical studies done density function theory using B3YLP method 6–311 ++ G(d,p) basis set firefly program. SCXRD Experimental are confirmed theoretical structural physicochemical features compound. silico including docking ADME analysis revealed drug‐likeness higher binding affinity less cytotoxic nature. DNA ability studied. exhibits significant activity against SK‐MEL‐2 melanoma cells moderate MCF‐7 breast cancer cells, demonstrating its potential as versatile anticancer agent.

Язык: Английский

---

Novel third order nonlinear optical stilbazolium crystal replaced with 3-methoxy benzaldehyde as donor for optical device applications

Journal of Molecular Structure, Год журнала: 2024, Номер 1311, С. 138396 - 138396

Опубликована: Апрель 18, 2024

Язык: Английский

---

Synergistic studies on stilbazolium derivative crystal with a 4-ethylbenzaldehyde donor group for nonlinear optical systems

Journal of Materials Science Materials in Electronics, Год журнала: 2025, Номер 36(6)

Опубликована: Фев. 1, 2025

Язык: Английский

---

Synthesis, Characterization, Crystal Structure, Computational And Biological Evaluation of 2-{[(2,3,5,6-Tetramethylphenyl)Methyl]Sulfanyl}Pyridin-1-ium Bromide

Опубликована: Янв. 1, 2024

Язык: Английский

---

An extensive investigation on the structural, optical, electrical, and mechanical properties of semiorganic NLO single crystal: Cesium fumaric monohydrate

Inorganic Chemistry Communications, Год журнала: 2024, Номер 173, С. 113796 - 113796

Опубликована: Дек. 25, 2024

Язык: Английский

---