Four-level levodopa adsorption on C60 fullerene for transdermal and oral administration: a computational study

Frazão, Nilton Ferreira; Albuquerque, E.L.; Fulco, U. L.; Azevedo, David L.; Mendonça, Glaydson L.F.; Lima‐Neto, Pedro de; Caetano, E. W. S.; Santana, Josias V.; Freire, V. N.

doi:10.1039/c2ra20606d

Cited by 16 publications

(10 citation statements)

References 47 publications

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“…In the presence of a solid surface, the preferred adsorption sites are the highly charged cationic metals due to the cation-π interactions according to previous studies. [37][38] This is further confirmed by the optimized adsorption geometry of the PdGa-A (111)-DOPA pairs using density functional theory (DFT) in this work. Both L-DOPA and D-DOPA are firmly adsorbed onto the Pd sites via the O atoms from the carboxyl group (Fig.…”

Section: Resultssupporting

confidence: 75%

Observation of asymmetric oxidation catalysis with B20 chiral crystals

Yang

Manna

et al. 2022

Preprint

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Heterogeneous processes for enantiomeric processes based on inorganic crystals have been a topic of resurgent interest. However, it remains a challenge to answer the question of what the driving forces for the emergence of homochirality in nature and chemical reactions are. Here, we propose one possible driver of enantioselectivity, namely orbital angular momentum (OAM) polarization. Enantioselective recognition of 3,4-dihydroxyphenylalanine (DOPA) was achieved by using B20 group PdGa crystals with different chiral lattices. Orbital textures of PdGa enantiomers (namely PdGa-A and PdGa-B) suggest large OAM polarization for the bands near the Fermi level and carrying opposite signs. This leads to the difference in adsorption energy between PdGa chiral crystals and DOPA molecules, depending on the pairing ability between the O 2p and Pd 4d orbital. These results provide a new route to achieving enantioselectivity with pure inorganic crystals and may hold an answer to the origin of chirality in nature.

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Section: Resultssupporting

confidence: 75%

Observation of asymmetric oxidation catalysis with B20 chiral crystals

Yang

Manna

et al. 2022

Preprint

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“…7 Recently, we presented a quantum chemistry theoretical work related with the levodopa adsorption on C 60 fullerene at the 2-8 pH range for transdermal and oral administration, looking for a more continuous dopamine stimulation and less side effects. 8 An alternative way to improve the efficiency of the levodopa is to consider it administered in combination with either the carbidopa, whose chemical formula is C 10 H 16 N 2 O 5 , or the entacapone molecules, with an empirical formula C 14 H 15 N 3 O 5 . Both molecules prevent the breakdown of levodopa in the bloodstream, and also delay its conversion into dopamine until it reaches the brain, reducing adverse side effects.…”

Section: Introductionmentioning

confidence: 99%

Conformational, Optoelectronic and Vibrational Properties of the Entacapone Molecule: A Quantum Chemistry Study

Frazão¹,

Albuquerque²,

Fulco³

et al. 2016

j nanosci nanotechnol

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A quantum chemistry study were carried out looking for the conformational, optoelectronic and vibrational properties of the entacapone molecule, an efficient drug used in the Parkinson's disease treatment. Classical annealing was performed to explore the entacapone's molecular configurations, searching for optimal geometries. The quantum optimization calculations were made using three different functional combination levels of the density functional theory (DFT). The structural data (bond length, bond and torsion angles), charge population analysis (absorption spectra) and molecular orbital study (HOMO and LUMO) were obtained considering the lower energy optimized conformation of the entacapone molecule. Furthermore, a complete assignment of the harmonic vibrational frequencies were achieved through their infrared (IR) and Raman spectra.

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“…On the other hand, the main techniques of drug delivery, including peptide drug delivery, can be divided into carriersbased delivery and direct delivery. 11 Although drug-conjugated carriers are mainly used to enhance the drug delivery efficiency, [12][13][14] direct delivery can further increase the transport efficiency of drug through controllable parameters such as magnetic or electrical force 11,15 etc. As one of the improvement strategies, external electric eld has been widely applied to study the interaction of nanoparticles with membrane due to its high efficiency and simplicity.…”

Section: Introductionmentioning

confidence: 99%