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Molecules 2016, 21(8), 1020; doi:10.3390/molecules21081020

X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2’-yl)-1H-pyrazol-1-yl) Ethanol

1
Laboratoire de Chimie Appliquée et Environnement (LCAE), Faculté des Sciences, Université Mohamed I, 60000 Oujda, Morocco
2
Laboratoire de Chimie du Solide Minéral et Analytique, Faculté des Sciences, Université Mohamed I, 60000 Oujda, Morocco
3
Institut Charles Gerhardt-AIME, UMR 5253, CC1502, Université de Montpellier, 2 place Eugène Bataillon, 34095 Montpellier Cedex 5, France
4
Department of Chemistry, Faculty of Science, King Saud University, P.O. Box 2455, 11451 Riyadh, Saudi Arabia
*
Authors to whom correspondence should be addressed.
Academic Editors: Luis R. Domingo and Alessandro Ponti
Received: 19 July 2016 / Revised: 31 July 2016 / Accepted: 2 August 2016 / Published: 5 August 2016
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Abstract

A pyridylpyrazole bearing a hydroxyethyl substituent group has been synthesized by condensation of (Z)-4-hydroxy-4-(pyridin-2-yl)but-3-en-2-one with 2-hydroxyethylhydrazine. The compound was well characterized and its structure confirmed by single crystal X-ray diffraction. Density functional calculations have been performed using DFT method with 6-31G* basis set. The HOMO-LUMO energy gap, binding energies and electron deformation densities are calculated at the DFT (BLYP, PW91, PWC) level. The electrophilic f(−) and nucleophilic f(+) Fukui functions and also the electrophilic and nucleophilic Parr functions are well adapted to find the electrophile and nucleophile centers in the molecule. The title compound has been tested for its DPPH radical scavenging activity which is involved in aging processes, anti-inflammatory, anticancer and wound healing activity. Compound is also found with a significant antioxidant activity, probably due to the ability to donate a hydrogen atom to the DPPH radical. View Full-Text
Keywords: pyridylpyrazole; single-crystal; DFT calculations; reactivity indices; Fukui functions; Parr functions; biological activity pyridylpyrazole; single-crystal; DFT calculations; reactivity indices; Fukui functions; Parr functions; biological activity
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Radi, S.; Attayibat, A.; El-Massaoudi, M.; Salhi, A.; Eddike, D.; Tillard, M.; Mabkhot, Y.N. X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2’-yl)-1H-pyrazol-1-yl) Ethanol. Molecules 2016, 21, 1020.

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