Study of dipolar 1.3 cycloaddition reaction by DFT method, as well as study of antibacterial activity of two isomers 1.4 and 1.5 on two therapeutic targets E. coli and Helicobacter pylori, by molecular docking

Year 2021, , 46 - 55, 15.12.2021

Mohammed Aziz Ajana , Abdessadak Oumayma , Halima Hajjı , Yassıne Koubı , Tahar Lakhlıfı , Mohammed Bouachrıne

https://doi.org/10.33435/tcandtc.1020278

Cited By: 3

Abstract

A study was carried out on the 1.3 dipolar cycloaddition reaction between Phenylethyne and Benzyl (diazyn-1-ium-1-yl) azanide, using the different theoretical approaches, to know precisely the reaction path, and the regioselectivity of reaction, as well as the transition state. We carried out this study by using the DFT method on the one hand, on the other hand we studied the antibacterial activity of two isomers 1.4 and 1.5 obtained from cycloaddition reaction on two therapeutic targets E. coli and Helicobacter pylori, using Molecular docking.

Keywords

Cycloaddition, Isomer, Transition state, DFT, Molecular Docking.

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