In silico structural, functional and virtual screening study against proteasome subunit alpha of Mycobacterium abscessus subsp. bolletii as a drug target

Abstract

Many studies and observations suggest proteasomes are multimeric proteolytic enzyme complexes that play a central role in degradation of protein in animal cells. Several basic cellular processes such as the cell cycle, apoptosis, the stress response, and also the regulation of immune and inflammatory responses are concerned with it. In one of the studies, it was found that proteasome subunit alpha was identified as a drug target in Mycobacterium abscessus subsp. bolletii 50594. So we have predicted the proteasome subunit alpha structure of Mycobacterium abscessus subsp. bolletii in the present analysis via a Swiss-prot server. The primary and secondary structure analysis was performed through several webserver. The stereochemical quality of the model was evaluated by SAVES server. The compound ligand library was prepared with the help of the JSCG database and the Drug Bank. With the assistance of iGEMDock and AutoDock Vina tools, these ligands are used for virtual screening via protein-ligand docking. The result obtained by docking shows that there are several ligands from the prepared library, showing a much better interaction based on binding affinity. The pharmacokinetic analysis was also performed to predict out the ADMET properties and bioactivity of lead compound. It was noticeable from this outcome that there are certain ligands that could be used as a medication to treat the disease. These studies also enable us to discover a new potent anti-disease drug caused by Mycobacterium abscessus subsp. bolletii 50594.