Investigation of the energy barrier to the rotation of amide C N bonds in ACE inhibitors by NMR, dynamic HPLC and DFT

Bouabdallah, Sondes; Dhia, M. T. Ben; Driss, Mohamed Ridha; Touil, Soufiane

doi:10.1016/j.jpba.2016.05.049

Cited by 4 publications

(1 citation statement)

References 51 publications

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“…Untreated PKU causes some mental and so the social problems in following ages (Demirkol et al, 2011;Rocha and Martel, 2009). Density functional theory (DFT) is a computational method which is widely used for identification and preevaluation of different types of compounds and molecular systems (Alver and Parlak, 2010;Bouabdallah et al, 2016;Jadoo et al, 2018). DFT is considered as an alternative for the solution of many-electron problems instead of wave function methods.…”

Section: Introductionmentioning

confidence: 99%

Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes

Kaya

Alver

Parlak

et al. 2019

Main Group Metal Chemistry

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Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.

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