DFT Study of Molecular Stability and Reactivity on Some Hydroxamic Acids: An Approach by Hirshfeld Population Analysis

Doh Soro, Lynda Ekou, Mamadou Guy-Richard Koné, Tchirioua Ekou and Nahossé Ziao
Additional contact information
Doh Soro: Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire
Lynda Ekou: Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire
Mamadou Guy-Richard Koné: Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire
Tchirioua Ekou: Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire
Nahossé Ziao: Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire

European Journal of Engineering and Technology Research, 2019, vol. 4, issue 2, 45-49

Abstract: Several studies have been carried out on the structure of hydroxamic acids as histone deacetylase inhibitors. Scientists discovered that the (-CONHOH) moiety of hydroxamic acids was responsible for the chelation of the zinc ion into the active site of histone deacetylases thereby inhibiting the activity of these. In this work, we conducted a study using the new dual descriptor from the conceptual DFT to determine the atoms responsible for zinc chelation in order to propose new, more active molecules. The calculations were performed to determine the local reactivity of the hydroxamic acids studied using Fukui functions by the Hirshfeld method. Global parameters were also determined to predict the relative stability and reactivity of hydroxamic acids. The work was conducted at computational level B3LYP / 6-311G (d, p). The most polarizable compound has an energy gap of 3.933 eV. The analysis of the local indices of reactivity as well as the dual descriptors revealed that an oxygen of these compound is the most favorable site vis-à-vis electrophilic attack.

Keywords: Hydroxamic Acid; Conceptual DFT; Dual Descriptor; Hirshfeld Charges. (search for similar items in EconPapers)
Date: 2019
References: Add references at CitEc
Citations:

Downloads: (external link)
https://eu-opensci.org/index.php/ejeng/article/view/61121 Abstract page (text/html)
https://eu-opensci.org/index.php/ejeng/article/download/61121/12038 Full text (application/pdf)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:epw:ejeng0:v:4:y:2019:i:2:id:61121

DOI: 10.24018/ejeng.2019.4.2.1121

Access Statistics for this article

More articles in European Journal of Engineering and Technology Research from European Open Science
Bibliographic data for series maintained by Support ().