Solvent effects, chemical reactivity, docking and antimicrobial activity of silver and gold nanocages glimepiride: Experimental and theoretical calculations

Abstract

Glimepiride, a sulonylurea, is employed to treat type 2 diabetes. This activity discusses the indications, mode of action, and precautions of glimepiride as type 2 diabetes treatments. In this study, we investigated the loading of Glimepiride onto Silver and Gold nanocages in various states to enhance their solubility and stability. To accomplish this, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) models were employed, utilizing the B3LYP functional. In order to ascertain the primary changes resulting from the interactions between Glimepiride and silver (Ag) and gold (Au) nanocages, computational analysis was conducted to determine the infrared (IR) spectra and ultraviolet (UV) absorption spectra. Geometrical parameters such as bond length, angle, and dihedral angles were calculated and discussed. By examining the global chemical reactivity descriptors of the molecule, the most important electronic characteristics of the compounds are discovered. The present study has examined and assessed the antimicrobial properties of Glimepiride.

Keywords

• Glimepiride
• Solvent effects
• Docking
• MD simulations
• Absorption properties