Docking (animal)

A Novel Class of Functionally Tuneable Star-Shaped Molecules for Interaction with Multiple Proteins

Debashis Barik, Geethanjali Anand, Subba Rao Cheekatla & Mintu Porel · Organics · 2023

Molecules with tuneable properties are well known for their applications in the material and bio-medical fields; nevertheless, the structural and functional tunability makes them more significant in diverse applications. Herein, we designed and synthesized a novel class of star-s...

Open access Research Article 10.3390/org4020018

Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions

Mohammed El Idrissi, Mohamed El Ghozlani, Asli Eşme, Mar Ríos Gutiérrez, Anas Ouled Aitouna, Mohammed Salah, Habib El Alaoui El Abdallaoui, Abdellah Zeroual, Noureddine Mazoir & Luis Domingo · Organics · 2021

The regioselectvity and the mechanism of the (32CA) cycloadditions reactions of 1-bromo-4-vinylbenzene 1 and 1-chloro-4-vinylbenzene 2 with benzonitrile oxide 3 were investigated under the molecular electron density theory (MEDT) at the B3LYP/6-311++G(d,p) computational level. Ev...

Open access Research Article 10.3390/org2010001