aims: This study aims to evaluate the quantum calculations of 7-Chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2(3H)-one (Oxazepam) in an Alginic acid substrate using the M06-2X/6-31+G* level of theory. background: Oxazepam is a benzodiazepine drug with significant pharmacological applications. Alginic acid, a natural polysaccharide, has been explored for drug delivery due to its biocompatibility. Understanding the interaction between Oxazepam and Alginic acid at the molecular level is essential for potential pharmaceutical applications. objective: The study investigates the non-bonded interactions between Oxazepam and Alginic acid and their effects on electronic properties, chemical shift tensors, and natural charge distribution. method: Quantum chemical calculations were performed using the M06-2X/6-31+G* level of theory. Natural Bond Orbital (NBO) analysis was conducted to determine electron donor-acceptor interactions. Time-Dependent Density Functional Theory (TD-DFT) was employed to analyze the electronic spectra. Quantum Theory of Atoms in Molecules (QTAIM), Electron Localization Function (ELF), and Localized Orbital Locator (LOL) analyses were used to study non-covalent interactions. result: The results revealed that Oxazepam acts as an electron donor, while Alginic acid functions as an electron acceptor in the Oxazepam/Alginic acid complex. TD-DFT calculations demonstrated the adsorption effect of Oxazepam on Alginic acid by analyzing the maximum absorption wavelength. QTAIM, ELF, and LOL analyses confirmed that non-covalent interactions are the primary driving force in the complex formation. conclusion: The findings suggest that Alginic acid can be a suitable carrier for Oxazepam delivery, enabling potential applications in targeted drug delivery to diseased cells. other: This study provides a theoretical framework for further experimental validation of the Oxazepam/Alginic acid interaction in drug delivery systems
Shahi et al. (Sat,) studied this question.