Density functional theory and molecular docking studies on electronic and optical features of poly (lactic acid) interacting with celecoxib

Abstract

This study aims to clarify the molecular mechanism by which celecoxib (CXB) interacts with poly (lactic acid), (PLA), microparticles using calculations from density functional theory (DFT), time-dependent density functional theory (TDDFT), and molecular docking. Chemical reactivity and binding energy parameters indicate that the interaction of CXB through the pyrazole ring with PLA (state A: -1.52 eV) is stronger due to hydrogen bonding than in states B (-0.36 eV) and C (-0.44 eV) due to weak hydrogen bonding interactions. The infrared (IR) and Ultraviolet-Visible (UV–Vis) absorption spectra reveal that both pure PLA and CXB experience shifts as a result of the interaction between CXB and PLA. The interaction between CXB (5.07 Debye) and PLA (7.33 Debye) results in an increase in the dipole moment (B: 39.86 Debye), an improvement in solubility, and a reduction in the energy gap (Eg). In comparison to free molecules, the designed models, including CXB and PLA, showed greater stability in the protein's active pocket based on molecular docking calculations. Therefore, CXB interacting with PLA acts as a potent inhibitor of tumor necrosis factor-alpha (TNF-α), cyclooxygenase-2 (COX-2), and human epidermal growth factor receptor-2 (HER2).and can be used to treat breast cancer patients as well as immune-inflammatory diseases like rheumatoid arthritis (RA).

Keywords

• Celecoxib
• PLA
• Adsorption
• Anti-inflammatory activity
• DFT