CARBON NANOTUBES (CNT'S) COMPLEXED WITH ATOMOXETINE BY MOLECULAR DOCKING.

Flávio Vinícius da Silva Ribeiro; Prof. Dr. Ricardo Morais De Miranda; Solange Maria Vinagre Corrêa

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Submission

Paper Title

CARBON NANOTUBES (CNT'S) COMPLEXED WITH ATOMOXETINE BY MOLECULAR DOCKING.

Authors

Flávio Vinícius da Silva Ribeiro
Prof. Dr. Ricardo Morais De Miranda
Solange Maria Vinagre Corrêa

Modality

Xpress presentation

Subject area

Structural Bioinformatics

Publishing Date

26/04/2022

Country of Publishing

Brasil

Language of Publishing

Inglês

Paper Page

https://www.even3.com.br/anais/xmeetingxp2021/420564-carbon-nanotubes-(cnts)-complexed-with-atomoxetine-by-molecular-docking

ISBN

978-65-5941-645-5

Keywords

Carbon Nanotubes, Molecular Docking, Atomoxetine, Free Energy, Chemical Interactions

Summary

Nanoscience is defined as the field of study of the elements of matter on the nano scale (10-9m), and has been increasingly applicable in the development of new materials, in so-called nanotechnology. On this scale, matter is described by quantum mechanics, and no longe by classical mechanics, which guarantees physical-chemical properties to these materials that make them cadied to many applications. Among these materials, carbon nanotubes (CNT’s) present properties that make them better conductors (up to 100 time more efficient than copper wire) or adsorbents. The CNT’s are formed by rolled sheets of graphene on a nanoscale, and can be classified according to their chirality or no cherality (in the latter, they are classified in zigzag and armchair), according to the organization of carbon atoms in their structure, can also be defined with the number of layers, being simple wall (SWCNT) or multiple walls (MWCNT) and with it‘s atomic composition, containing only carbon atoms or other atoms such as sulfur, fluor or bromine; it is worth remembering that such characteristics inflate directly in the properties of nanomaterial. Because they are excellent adsorbents, that is they can form many chemical interaction, CNT’s are of particular interest to biotechnology, complexing with therapeutic molecules, and improving their interaction in the biological evironment. From this perspective, this work analyzed the complexation/adsorption a Atomoxetine (C17H21NO), a selective norepinephrine recapture blocker used to treat TDHA and two carbon nanotubes, both aquiral (armchair 7,7) and SWCNT, however a doped with sulfur in it’s structure (SCNT) and another formed only by carbon atoms (CNT). Atomoxetine was chosen for it’s structural similarity to another neuroinhibitor: Fluoxetine (C17H18F3NO) which present pharmacokinetic problems in it’s absorption, causing a number of side effects. Thus, molecular docking by the AutoDock Tools 1.5.6 software for simulation, with 100 runs using the Lamarckian Genetic Algorithm (LGA). The results obtained, based on free bonding energy (?G), show promising potentials for complexation with nanotubes; thus, for the C17H21NO - CNT 7,7 complex, the LGA found a ?G of -22.20kJ/mol, resulting from 61 molecular interactions, among which stand ou non-classical hydrogen bonds, hydrophobic interactions and electrostatic interactions. For the C17H21NO - SCNT 7,7 complex, an ?G of -22.31 kJ/mol was obtained, with a total 57 molecular interactions. Although in the last a higher energy was associated with smaller interations, in the complex containing the sulfur atom, the existing interactions present smaller distance between intermolecular bonds, which contribute to the greater stability of the system, demonstrating the influence of doping to improve of carbon nanotubes. However, both CNT structures proved to be good adsorbents due to chemical interactions common to the biological environment (hydrogen bonds, hydrophobic and electrostatic interactions). Therefore, these results open future doors to continue studies with CNT’s, thinking of them as drugs deliverys systems, in controlled drug release mechanisms on their active site, developing less invasive and more efficient treatments.

Title of the Event: X-Meeting XPerience 2021
Title of the Proceedings of the event: X-Meeting presentations
Name of the Publisher: Even3
Means of Dissemination: Meio Digital

How to cite

RIBEIRO, Flávio Vinícius da Silva; MIRANDA, Prof. Dr. Ricardo Morais De; CORRÊA, Solange Maria Vinagre. CARBON NANOTUBES (CNT'S) COMPLEXED WITH ATOMOXETINE BY MOLECULAR DOCKING... In: X-Meeting presentations. Anais...São Paulo(SP) AB3C, 2021. Available in: https//www.even3.com.br/anais/xmeetingxp2021/420564-CARBON-NANOTUBES-(CNTS)-COMPLEXED-WITH-ATOMOXETINE-BY-MOLECULAR-DOCKING. Access in: 07/06/2025