Molecular docking, expounding the regiospecificity, stereoselectivity, and the mechanism of [5+2] cycloaddition reaction between ethereal ether and oxidopyrylium

Aitouna, Anas Ouled; Mazoir, Noureddine; Zeroual, Abdellah; Syed, Asad; Bahkali, Ali H.; Elgorban, Abdallah M.; Verma, Meenakshi; idrissi, Mohammed El; Jasiński, Radomir

doi:10.1007/s11224-023-02239-4

Search citation statements

Order By: Relevance

Paper Sections

Select...

Fig 1 Triazoles and Isoxazoles Structures1

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

(1 citation statement)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is commonly used for modeling chemical reactions in addition to predicting chemical reactivity 8 . This concept has been applied in several surveys to explain how reactive cycloaddition mechanisms work [9][10][11][12][13][14][15][16][17][18][19][20] .…”

Section: Fig 1 Triazoles and Isoxazoles Structuresmentioning

confidence: 99%

Molecular docking, elucidating the regiospecificity and the mechanism of [3+2] cycloloaddition reaction between azidobenzene and propiolaldehyde

Ryachi,

Barhoumi,

Atifa

et al. 2024

10.5267/j.ccl

View full text Add to dashboard Cite

Molecular electron density theory has been performed with the B3LYP/6-31(d,p) method to study the [3+2] cycloaddition processes between azidobenzene and propionaldehyde, the reactivity indices, activation and reaction energies are computed. The reaction and activation energies indicate that this [3+2] cycloaddition reaction is regiospecific, in good agreement with the experimental results. ELF examination revealed that the mechanism of these cycloaddition reactions takes place in two steps. In addition, a docking approach was performed on the products investigated, and the interaction with the protein protease COVID-19 (PDB ID: 6LU7), the results confirm that the presence of triazole and isoxazole rings increases the affinity of these products.

show abstract