@misc{10481/92637,
year = {2024},
month = {1},
url = {https://hdl.handle.net/10481/92637},
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.},
publisher = {Elsevier},
keywords = {Sitagliptin},
keywords = {Topological},
keywords = {Docking},
title = {Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin},
doi = {10.1016/j.chphi.2024.100481},
author = {Venkatesh, G. and Haseena, S. and Vennila, P. and Sixto López, Yudibeth and Siva, V. and Cheerlin Mishma, J. N. and Azad, S. Abul Kalam and Mary, Y. Sheena},
}