Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran
10.22091/jaem.2024.9635.1003
Abstract
In this study, the interaction of naproxen molecule with poly lactic-co-glycolic acid (PLGA) has been investigated using density functional theory (DFT) calculations. In the first step, we studied the interaction energies and geometries of all interacting sites of a naproxen molecule with a monomer of lactic-co-glycolic acid (LGA) i.e. anhydride of lactic (LA) and glycolic acid (GA) and dimmer LGA. We found that the most stable interacting site appears when both naproxen and LGA interacts from the acidic side. This experience was used to find the interaction of naproxen and LGA oligomers up to hexamer. From the interaction energies and the vibrational spectra of naproxen-PLGA we found that this complex is highly stable and this is a reason for the stabilization of naproxen in the PLGA host. Using atom in molecule (AIM) critical points and bonding pathway calculations we concluded that the hydrogen bonds are very strong between naproxen molecule and polymer.
Abbasi, A., & Samadi, S. S. (2024). DFT study on interaction between naproxen and lactic-glycolic acid oligomers. Advances in Energy and Materials Research, 1(2), 27-31. doi: 10.22091/jaem.2024.9635.1003
MLA
Alireza Abbasi; Shima sadat Samadi. "DFT study on interaction between naproxen and lactic-glycolic acid oligomers". Advances in Energy and Materials Research, 1, 2, 2024, 27-31. doi: 10.22091/jaem.2024.9635.1003
HARVARD
Abbasi, A., Samadi, S. S. (2024). 'DFT study on interaction between naproxen and lactic-glycolic acid oligomers', Advances in Energy and Materials Research, 1(2), pp. 27-31. doi: 10.22091/jaem.2024.9635.1003
VANCOUVER
Abbasi, A., Samadi, S. S. DFT study on interaction between naproxen and lactic-glycolic acid oligomers. Advances in Energy and Materials Research, 2024; 1(2): 27-31. doi: 10.22091/jaem.2024.9635.1003
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