Molecular modelling of 6-oxo-5-Sulfanyl-1H-Pyridine-3-Carboxylic acid and its adsorption with the silver complex: Structural, optical, charge transference, dynamics and docking to nipah virus.

• Tác giả: S Mahalakshmi, S Sakthivel, R Sravanthi, Jayavelu Udaya Prakash
• Ngôn ngữ: eng
• Ký hiệu phân loại: 155.412 Sensory perception, movement, emotions, physiological drives
• Thông tin xuất bản: United States : Journal of molecular graphics & modelling , 2025
• Bộ sưu tập: NCBI
• ID: 199262

Tóm tắt

This investigation employs DFT to evaluate the structural, molecular, and electronic feature variations of 6-oxo-5-sulfanyl-1H-pyridine-3-carboxylic acid in gas alongside various solvent media. The complex interactions occurring within the molecule are recognised using the Independent gradient model. The application of various electric fields are used to determine the electrical properties of the compound. The topographical inspection shows extreme electron-dense zones to display a good electron reception character of the molecule. The intense covalence nature is maximal between the aromatic zone's C-C and C-N regions. The compound possesses a maximum interaction with the (LP) → π∗ and π → π∗ transitions. The optical and absorbance property shows an upright enhancement in the addition of the solvents. The significant transference of charges inside the compound is signified using the D and H index values and heat maps. The thermal assessment established that the compound is sustainable at varied temperatures with the pressure at 1 atm. The carboxylate ion of 6O5S1HP3CA interacts with the Ag + clusters and its adsorption characteristics are confirmed by the SERS spectrum. The complex's stability is determined by the MD simulations at various speeds. The physiological scrutiny demonstrates that both the compound and complex are benign and the antiviral activities were studied for Nipah virus for the proteins 7pno and 7skt.