Vibrational spectra of second generation antidiabetic drug gliquidone exhibiting anticancer activity, antioxidant activity using both the experimental and theoretical approach

Abstract

The prevalence of diabetes mellitus in world is hundreds of millions and still skyrocketing. Diabetes mellitus damages the entire vital system and leads to a mortality rate and it is a serious threat to human life. It is high time to develop an effective drug with desired and selective characteristics. GQD is a second generation FDA approved drug that evokes current research interest owing to its pharmaceutical application, such as antidiabetic activity, which is utilized to treat type 2 diabetes mellitus. An efficient approach for examining the physicochemical properties of the drug is Density Function Theory (DFT). Optimization of GQD has been carried out with the help of Becke 3- parameter Lee Yan Parr with 6–311 G** basis set. Stability, intramolecular interaction, intermolecular interaction, hyperconjugation, and delocalization of the system have been analysed using the Natural Bond Orbital (NBO) analysis. GQD has been subjected to FTIR and FT-Raman characterization, and MOLVIB 7 software has been utilized to assign the normal modes of vibrations. Frontier molecular study reveals a small energy gap, and this predicts the molecule to be more reactive. The molecular Electrostatic Potential (MEP) mapped surface shows the potential binding site, and this is responsible for the pharmaceutical activities. Mulliken population and Natural population analysis show the reactive sites of the molecule. GQD has been tested as a promising molecule with antioxidant and anticancer activity.