Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin

Abstract

Sitagliptin is a medication used to manage type-2 diabetes. The present study investigates the experimental and theoretical results of Sitagliptin (SG). Density functional theory (DFT) calculations were used to determine optimized parameters at the B3LYP functional /6-31++G(d,p) basis set. In addition Time-dependent DFT is used to compute excited states of SG and SG-Ag6 and predict UV spectra. The electronic properties of silver nano cages containing SG have exhibited a notable enhancement. Natural bond orbital (NBO) analysis was also used to determine charge transfer within the molecule and stabilization energy. Electronic properties such as molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis of SG and SG-Ag6 were investigated. The chemical significance of SG has been discussed using electron localization function (ELF) and local orbital locator functions (LOL) with contour images. Sitagliptin appears to have promise as a treatment for the chosen inhibitors, according to the docking binding affinities and the formation of a significant amount of hydrogen bonds. The molecular dynamics simulations were also performed using Gromacs 5.1.3 and discussed.

Keywords

• Sitagliptin
• Topological
• Docking
• MD simulation
• Metal clusters