![]() Thus, they function by hijacking the host ubiquitin enzyme that is responsible for the host defence mechanism. The papain-like protease discharge several diUbLys48 products by cleaving ISG15, a two-domain Ub-like protein, and Lys48-linked polyUb chains. Among them two key proteases essential for viral replications are papain-like protease (PLpro) and 3C like protease (3CLpro). ![]() Studies on COVID-19 revealed that beta-coronaviruses also known as SARS-CoV-2 usually produce several proteases during their life cycle. To date over 120 million confirmed cases along with near 3 million COVID-19-related mortalities were reported worldwide. World Health Organization (WHO) has declared COVID-19 disease as a global pandemic. Furthermore, the identified fragments could be implemented in the medicinal chemistry endeavors of COVID-19 drug discovery. Moreover, distinguishing the key molecular features (with respect to ECFP_6 fingerprint) revealed good or bad influences for the SARS-CoV protease inhibitory activities. These comprehensive approaches have advantages since fragments are straight forward to interpret. A robust and predictive SARpy based fragments identification was performed which have been validated further by Laplacian-corrected Bayesian model. In this work, two fragment identification tools namely SARpy and Laplacian-corrected Bayesian analysis were used for previous SARS-CoV PLpro and 3CLpro inhibitors. ![]() The merits of employing these methods, in place of other conventional molecular modelling techniques, endorsed clear detection of the possible structural fragments present in diverse set of investigated compounds and can create alternate possibilities of lead optimization in drug discovery. Fragment based drug discovery (FBDD) by the aid of different modelling techniques have been emerged as a key drug discovery tool in the area of pharmaceutical science and technology.
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