Parkinson's disease (PD) is the second most common neurodegenerative disorder, affecting 1.5% of the global population over 65 years of age. Levodopa (LD), a phenolic compound, is the most frequently prescribed drug for the treatment of PD. In this work, we have studied the LD adsorbed covalently and non-covalently on M41-APTES using B3LYP and M06-2X method and 6-31G * * at different distances. The 1 H and 13 C, 17 O and 15 N nuclear magnetic resonance (NMR), ChelpG and NBO were carried out by DFT method for M41-APTES-LD at 1.5 and 3.5 Å. Density functional theory (DFT) calculations were performed using GAMESS-US package of program. In this work the 1H, 13 C, NMR parameters and iso , aniso , and , for M41-APTES-LD at 1.5 Å and 3.5 Å have been calculated. We have shown the N11-N92 and N92-N95 bond has high hyper-conjugation energy than other bonds.

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