α-Isopropylmalate Synthase (α-IPMS) encoded by leuA in Mycobacterium tuberculosis (M.tb) is involved in the leucine biosynthesis pathway and is extremely critical for the synthesis of branched-chain amino acids (leucine, isoleucine and valine). α-IPMS activity is required not only for the proliferation of M.tb but is also indispensable for its survival during the latent phase of infection. It i...

A new methodology termed Single Amino Acid Mutation based change in Binding free Energy (SAAMBE) was developed to predict the changes of the binding free energy caused by mutations. The method utilizes 3D structures of the corresponding protein-protein complexes and takes advantage of both approaches: sequence- and structure-based methods. The method has two components: a MM/PBSA-based componen...

In this study, two naturally occurred chromone derivatives obtained from Cassia nomame which are recently entered the literature, have been investigated computationally for their potential antiviral activity against SARS-CoV-2. first part of DFT calculations were performed on compounds. part, geometry optimizations, frequency analyses, molecular electrostatic map calculations, frontier orbital ...

The work attempts to recognise the possible inhibitors against Papain-like protease (PLpro) and 3-Chymotrypsin-like (3CLpro) of SARS-CoV-2 combat infectious COVID-19 virus using in silico studies. These two proteases are predominantly involved replication cycle; hence they considered as potential drug targets. virtual dock screening was performed for 53 selected drugs. drugs with higher binding...