Identifying p56^lck SH2 Domain Inhibitors Using Molecular Docking and <i>In-silico</i> Scaffold Hopping.

ABSTRACT: Bacterial infections are the second-leading cause of death, globally. The prevalence of antibacterial resistance has kept the demand strong for the development of new and potent drug candidates. It has been demonstrated that Src protein tyrosine kinases (TKs) play an important role in the regulation of inflammatory responses to tissue injury, which can trigger the onset of several severe diseases. We carried out a search for novel Src protein TK inhibitors, commencing from reported highly potent anti-bacterial compounds obtained using the Mannich reaction, using a combination of e-pharmacophore modeling, virtual screening, ensemble docking, and core hopping. The top-scoring compounds from ligand-based virtual screening were modified using protein structure-based design approaches and their

SUBMITTER: Samanta P 

PROVIDER: S-EPMC11906178 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature