Oumayma Abdessadak

Title : 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

Abstract:

A study was carried out on 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 regioselectivity of reaction, as well as the transition state. We carried out this study by using DFT method on the one hand, on the other hand we studied 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.

Audiuence Take Away:

• Importance of five-chain heterocyclic compounds in drug discovery
• Synthesis strategy analysis applying quantum chemistry approaches
• Binding analysis of bioactive compounds
• How to predict the most favorable reactional path.

Biography:

Oumayma Abdessadak, from Morocco, she completed her Master of Materials and Molecular engineering in 2019. Currently she is a PhD student in fourth year, laboratory of Molecular chemistry and natural substances from University of sciences Moulay Ismail Meknes. Her research is about analysis methods of computational chemistry for prediction of reactional path concerns 1.3 dipolar cycloaddition strategy, binding analysis by molecular docking for bioactive compounds and MD simulation studies. Her current research interests are analysis of synthesis strategy of heterocyclic compounds by different quantum chemistry approaches and drug discovery.