title: X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2'-yl)-1H-pyrazol-1-yl) Ethanol.
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.
authors.affiliation: Laboratoire de Chimie Appliquée et Environnement (LCAE), Faculté des Sciences, Université Mohamed I, 60000 Oujda, Morocco. s.radi@ump.ac.ma.
authors.forename: Smaail
authors.initials: S
authors.lastname: Radi
authors.affiliation: Laboratoire de Chimie Appliquée et Environnement (LCAE), Faculté des Sciences, Université Mohamed I, 60000 Oujda, Morocco. attayibat@yahoo.fr.
authors.forename: Ahmed
authors.initials: A
authors.lastname: Attayibat
authors.affiliation: Laboratoire de Chimie Appliquée et Environnement (LCAE), Faculté des Sciences, Université Mohamed I, 60000 Oujda, Morocco. elmassaoudio@gmail.com.
authors.forename: Mohamed
authors.initials: M
authors.lastname: El-Massaoudi
authors.affiliation: Laboratoire de Chimie Appliquée et Environnement (LCAE), Faculté des Sciences, Université Mohamed I, 60000 Oujda, Morocco. amiinsalhii@gmail.com.
authors.forename: Amin
authors.initials: A
authors.lastname: Salhi
authors.affiliation: Laboratoire de Chimie du Solide Minéral et Analytique, Faculté des Sciences, Université Mohamed I, 60000 Oujda, Morocco. eddrisse@yahoo.fr.
authors.forename: Driss
authors.initials: D
authors.lastname: Eddike
authors.affiliation: Institut Charles Gerhardt-AIME, UMR 5253, CC1502, Université de Montpellier, 2 place Eugène Bataillon, 34095 Montpellier Cedex 5, France. mtillard@univ-montp2.fr.
authors.forename: Monique
authors.initials: M
authors.lastname: Tillard
authors.affiliation: Department of Chemistry, Faculty of Science, King Saud University, P.O. Box 2455, 11451 Riyadh, Saudi Arabia. yahia@ksu.edu.sa.
authors.forename: Yahia N
authors.initials: YN
authors.lastname: Mabkhot
mesh_terms: D018360:Crystallography, X-Ray; D000431:Ethanol / Q000737:chemistry* / Q000494:pharmacology; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D018384:Oxidative Stress / Q000187:drug effects; D011725:Pyridines / Q000737:chemistry* / Q000494:pharmacology; D055672:Static Electricity
chemical_list: D011725:Pyridines; D000431:Ethanol
keywords: DFT calculations; Fukui functions; Parr functions; biological activity; pyridylpyrazole; reactivity indices; single-crystal