Interaction of bioactive drugs, Glimepiride and Sitagliptin with copper clusters: DFT, SERS, docking and MD analyses

Abstract

Glimepiride (GPE) and Sitagliptin (SPN) are medications used for diabetes. This study examines the theoretical outcomes of GPE and SPN. The electronic properties of copper nanocages containing GPE and SPN have exhibited a notable enhancement. Electronic properties such as molecular electrostatic potential (MEP), Frontier molecular orbitals (FMOs) analysis of GPE, SPN, GPE-Cu₄ and SPN-Cu₄ were investigated at two most reactive sites for each molecule. The chosen inhibitors of human glucose transporter and human aldose reductase seem to respond well to GPE and SPN, based on their binding affinities and the production of a substantial number of H-bonds. The molecular dynamics (MD) simulations were performed for the proteins 7VSI for GPE and 2R24 for SPN giving maximum affinity. Also MD simulation studies of the GPE and SPN ligands in water were reported.