Comparison of computational and experimental protein structures for drug discovery

Abstract

My thesis work was focused on comparison of experimantal and computational protein structures for drug discovery. By targeting two proteins such as SARS-CoV-2 Main Protease and ADRB2-G-coupled human receptor. These proteins play a crucial role in pharmacology since SARS-CoV-2 Main Protease is the main reason for viral replication especially for SARS-CoV-2 virus whereas ADRB2-human receptor plays essential role in converting extracellular signals into the introcellular signals within the cell. In this study I have applied state-of-the-art artificial intelligence models such as Chai-1 and AlphaFold3 in order to elaborate different protein conformations.