Investigation on the Binding Affinity of Five Drug-Like Sulphonamides on SARS-CoV-2 Targets: A computational study

Binding Affinity of Five Sulphonamides on SARS-CoV-2 Targets

Abstract

Covid-19 is a dreadful pandemic of the 21^st  century. Many people lost their lives and those recovered are ailing from serious health issues. Even though preventive vaccinations are being carried out all over the world, lack of effective drugs to cure the patients increases the casualties. Scientists are in search of effective pharmaceuticals to fight against coronavirus. Computational methods are used for the discovery of new drugs. In the present course of investigation, we performed docking studies of fifteen molecules on various targets of SARS-CoV-2, and five drugs like molecules having high binding scores were selected and reported. The molecules under investigation were selected from spirochem and ChemBL databases. They were the derivatives of benzene sulphonamide and consisted of cubane or cyclopropane or cyclobutane ring systems. Web Servers like Swissdock and SwissADME were used for docking studies and ADME prediction respectively. Softwares such as Chimera and Biovia Discovery Studio were employed for the modeling of the protein ligand-complex. Structures of drug targets of coronavirus were downloaded from Protein Data Bank. Ligands w045 and 205920 were effective against the main protease of SARS-CoV-2. The nucleoprotein of the virus was well inhibited by 205913 and 2059020. The envelope protein of the virus showed great attraction to the molecule 2059020. The same ligand also showed better binding capacity on the surface of the spike protein of the covid-19 virus.