Exploration on natural bond orbitals, molecular electrostatic potential, drug likeness and Ramachandran plot of diethyl 3-hydroxyglutarate (C9H16O5): A potential ingredient for cancer treatment

The ester derivative of 3-hydroxyglutaric acid, diethyl 3-hydroxyglutarate (DE 3-HG; C 9 H 16 O 5 ), has shown promise in the search for new anticancer drugs because of its structural resemblance to α-ketoglutarate and ability to interfere with tumor-associated metabolic and epigenetic processes. We investigate the basic molecular properties of Diethyl 3-hydroxyglutarate in this work using Natural Bond Orbital (NBO) analysis, which sheds light on intramolecular interactions, hyperconjugation, and electron delocalization. Understanding the charge distribution and reactive sites within the molecule is essential for forecasting how it will interact with biological targets, and this is achieved by looking at the Molecular Electrostatic Potential (MEP). Its potential as a workable drug candidate is also evaluated by evaluating its drug-likeness characteristics using Lipinski's Rule of Five and additional pharmacokinetic parameters. These groups might contribute to the medicinal properties of the plant species. Evolvulus alsinoides' clinical application in traditional medicine is supported by the study's findings, which could lead to enhanced research on plant-based medications. Gas Chromatography–Mass Spectrometry (GC–MS) analysis was employed for the extract. The chemical bonding within fragments and interactions between the atoms are explained by the Electron Localization Function (ELF) and the Localized Orbital Locator (LOL) mapping. The strong attraction, strong repulsion, and weak interaction have all been calculated to be represented by the Reduced Density Gradient (RDG). Reactive analysis evaluates the molecule's reactivity profile, and Mulliken charge analysis displays the electronic distribution. Ramachandran plots are utilized to examine the stability and structural characteristics, highlighting the extract's potential use as a cancer treatment ingredient. We aim to establish a strong basis for assessing diethyl 3-hydroxyglutarate's reactivity and potential properties for therapeutic applications by integrating these analytical techniques. Graphical abstract of Diethyl 3-hydroxyglutarate (DE 3-HG) molecules