Work

Structural elucidation, Hirshfeld surface analysis, DFT, and molecular docking studies of puckered compound: (6aS,12aR)-9-bromo-7,7-dimethyl-6a,7,12,12a-tetrahydro-6H,13H-thiochromeno[3′,4′:5,6]thiopyrano[4,3-b]quinoline

Year: 2025

Type: article

Abstract: The pursuit of effective and non-toxic anti-COVID medicines is a pressing topic in modern medicine and pharmacy. This study synthesizes and characterizes the thiopyrano-pyridine derivative (6a S, 12a R )-9‑bromo-7,7-dimethyl-6a,7,12,12a-tetrahydro-6 H ,13 H -thiochromeno [3′,4′:5,6]thiopyrano[4,3-b]quinoline 8 using 1 H NMR, 13 C NMR and mass spectroscopy. The crystal structure is elucidated using single crystal X-ray diffraction study and the structure is reinforced by intermolecular and C H⋅⋅⋅π interactions. The geometrical parameters using density functional theory (DFT) are consistent with experimental results. Furthermore, the optimized structure was used to examine the compound's electrical characteristics. The molecular electrostatic potential map (MEP) analysis identified the most active locations. In-silico investigations, including molecular docking, were conducted on the spike protein of the SARS-CoV-2 Omicron variant to help develop better medicinal drugs.

Source: Journal of Molecular Structure

DOI: 10.1016/j.molstruc.2025.142135