Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations.
Comput Biol Chem
; 86: 107268, 2020 Jun.
Article
en En
| MEDLINE
| ID: mdl-32380384
ABSTRACT
The present work undertakes the structural and electronic properties of 3-thiophene acetic acid (abbreviated as 3-TAA) monomer and dimer. DFT calculations were performed using B3LYP functional in combination with the aug-cc-pVTZ basis set. The optimized structural parameters were found to be in a good agreement with experimental molecular geometry. The stability of the crystal packing was ensured by OHâ¯O, C-Hâ¯O and CHâ¯S intermolecular interactions. All the Non covalent interactions were deeply studied in terms of their topological parameters, Hirshfeld surface (HS) analysis and reduced density gradient (RDG) analysis. The electronic properties of the investigated compound have been performed using time dependent density functional theory (TD-DFT) and discussed through its correspondant HOMO, LUMO and excitation energy values. Likewise, the reactivity of 3-TAA was discussed in terms of several thermodynamic parameters. In addition, the molecular electrostatic potential (MEP) surface has been performed and discussed in terms of color distribution. In addition, the natural bond orbital (NBO) analysis was used to investigate the electronic charge transfer into the molecule. Harmine, Clorgyline, Isatin, zonisamide and our title compound including are known with their competitive inhibitory activity on Human monoamine oxidase, commonly named MAO A and B. This enzyme is a critical enzyme in the degradative deamination of biogenic amines throughout the body. Thus, molecular docking behaviors of 3-TAA are computed and compared to the results found for Harmine, Clorgyline, Isatin, zonisamide ligands.
Palabras clave
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Tiofenos
/
Acetatos
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Inhibidores de la Monoaminooxidasa
Idioma:
En
Revista:
Comput Biol Chem
Asunto de la revista:
BIOLOGIA
/
INFORMATICA MEDICA
/
QUIMICA
Año:
2020
Tipo del documento:
Article
País de afiliación:
Túnez