Theoritecal Evaluation of Ibuprofen and Paracetamol by Fukui and Parr Fonctions Descriptors: DFT Study

Ouafy, Hayat El; Amini, Latifa; Zouitina, Said; Chraka, Anas; Moubarik, Amin; harfi, K. El; M’barki, Mohamed Amine; Idrissi, Mohammed El

doi:10.1109/icoa49421.2020.9094523

Cited by 1 publication

(1 citation statement)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…(1)-(3), to calculate the reactivity index of the molecules, as well as to know the reactive sites (areas where the molecules would interact more easily with another). These functions are based on the formalism of the conceptual DFT; in the present work, we obtained them from the analysis of natural orbitals (NBO) (Fukui & Pullman, 1980;Yang, Parr & Pucci, 1984;El Ouafy et al, 2020). 2023), PeerJ Physical Chemistry, DOI 10.7717/peerj-pchem.27 4/20…”

Section: Fukui Condensed Functionsmentioning

confidence: 99%

In-silico assay of a dosing vehicle based on chitosan-TiO₂ and modified benzofuran-isatin molecules against Pseudomonas aeruginosa

Castro-Velázquez

Díaz-Cervantes

Rodríguez-González

et al. 2023

PeerJ Physical Chemistry

View full text Add to dashboard Cite

A high priority of the World Health Organization (WHO) is the study of drugs against Pseudomonas aeruginosa, which has developed antibiotic resistance. In this order, recent research is analyzing biomaterials and metal oxide nanoparticles, such as chitosan (QT) and TiO2 (NT), which can transport molecules with biological activity against bacteria, to propose them as drug carrier candidates. In the present work, 10 modified benzofuran-isatin molecules were studied through computational simulation using density functional theory (DFT) and molecular docking assays against Hfq and LpxC (proteins of P. aeruginosa). The results show that the ligand efficiency of commercial drugs C-CP and C-AZI against Hfq is low compared with the best-designed molecule MOL-A. However, we highlight that the influence of NT promotes a better interaction of some molecules, where MOL-E generates a better interaction by 0.219 kcal/mol when NT is introduced in Hfq, forming the system Hfq-NT (Target-NT). Similar behavior is observed in the LpxC target, in which MOL-J is better at 0.072 kcal/mol. Finally, two pharmacophoric models for Hfq and LpxC implicate hydrophobic and aromatic-hydrophobic fragments.

show abstract

Section: Fukui Condensed Functionsmentioning

confidence: 99%

In-silico assay of a dosing vehicle based on chitosan-TiO₂ and modified benzofuran-isatin molecules against Pseudomonas aeruginosa

Castro-Velázquez

Díaz-Cervantes

Rodríguez-González

et al. 2023

PeerJ Physical Chemistry

View full text Add to dashboard Cite

show abstract

Theoritecal Evaluation of Ibuprofen and Paracetamol by Fukui and Parr Fonctions Descriptors: DFT Study

Cited by 1 publication

References 23 publications

In-silico assay of a dosing vehicle based on chitosan-TiO₂ and modified benzofuran-isatin molecules against Pseudomonas aeruginosa

In-silico assay of a dosing vehicle based on chitosan-TiO₂ and modified benzofuran-isatin molecules against Pseudomonas aeruginosa

Contact Info

Product

Resources

About

Theoritecal Evaluation of Ibuprofen and Paracetamol by Fukui and Parr Fonctions Descriptors: DFT Study

Cited by 1 publication

References 23 publications

In-silico assay of a dosing vehicle based on chitosan-TiO2 and modified benzofuran-isatin molecules against Pseudomonas aeruginosa

In-silico assay of a dosing vehicle based on chitosan-TiO2 and modified benzofuran-isatin molecules against Pseudomonas aeruginosa

Contact Info

Product

Resources

About

In-silico assay of a dosing vehicle based on chitosan-TiO₂ and modified benzofuran-isatin molecules against Pseudomonas aeruginosa

In-silico assay of a dosing vehicle based on chitosan-TiO₂ and modified benzofuran-isatin molecules against Pseudomonas aeruginosa