A crystallography-based investigation of weak interactions for drug design against COVID-19
Nayim Sepay, Pranab Chandra Saha, Zarrin Shahzadi, Aratrika Chakraborty, Umesh Chandra Halder · Physical Chemistry Chemical Physics · 2021
was designed: docking studies showed that the designed molecule has strong binding affinity towards the protein. The non-covalent interactions in the protein-ligand complex are in good agreement with the results obtained from X-ray crystallography. Moreover, the present study focused on weak forces and their influence on protein inhibition, henceforth shedding much light on the essential requirements for moieties that should be present in a good inhibitor and their orientations at the ligand binding site.