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Infections are difficult to treat because of their multidrug\u2010resistant (MDR) nature and their tendency to form biofilms. Therefore, it is essential to find alternative medicinal approaches to treatment. In this regard, targeting an important protein for drug development can be an alternative approach. Sortase A (SrtA) is an important enzyme involved in anchoring cell surface\u2010exposed proteins to the cell envelope. SrtA is present in Gram\u2010positive bacteria which catalyses the attachment of several virulence factors and other proteins to the cell membrane. It is involved in bacterial pathogenesis, therefore, it's a promising drug target for the development of anti\u2010microbial drugs targeting cell adhesion, evasion, and biofilm development. To identify SrtA potential inhibitors, we have expressed and purified <jats:italic>E. faecalis<\/jats:italic> Sortase A (<jats:italic>Ef<\/jats:italic>SrtA<jats:sub>\u0394N59<\/jats:sub>). Structural studies using homology modelling along with molecular docking of protein with selected ligand molecules were also done. The results were confirmed by MD simulation experiments. We have also performed functional validation of these compounds on bacterial growth, anti\u2010biofilm assays and inhibition assays of selected ligands were also done against <jats:italic>E. faecalis<\/jats:italic> individually and in synergistic combinations. Results indicated that both Eugenol and Ferulic acid bind to <jats:italic>Ef<\/jats:italic>SrtA<jats:sub>\u0394N59<\/jats:sub> with significant interactions and show promising results.<\/jats:p>","DOI":"10.1002\/cbic.202400554","type":"journal-article","created":{"date-parts":[[2024,10,6]],"date-time":"2024-10-06T22:19:52Z","timestamp":1728253192000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Computational Studies and Functional Validation of Eugenol and Ferulic Acid as Inhibitors of Against <i>Enterococcus faecalis<\/i> Sortase A"],"prefix":"10.1002","volume":"26","author":[{"given":"Prashant","family":"Sharma","sequence":"first","affiliation":[{"name":"Amity Institute of Biotechnology Amity University Rajasthan  Jaipur India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Akanksha","family":"Haldiya","sequence":"additional","affiliation":[{"name":"Amity Institute of Biotechnology Amity University Rajasthan  Jaipur India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saumya","family":"Dubey","sequence":"additional","affiliation":[{"name":"Department of Biosciences Manipal University Jaipur  Dehmi Kalan, Off Jaipur-Ajmer Expressway Jaipur, Rajasthan 303007 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Himanshi","family":"Kain","sequence":"additional","affiliation":[{"name":"Amity Institute of Biotechnology Amity University Rajasthan  Jaipur India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vijay Kumar","family":"Srivastava","sequence":"additional","affiliation":[{"name":"Institute of Science Nirma University S-G Highway  Ahmedabad 382481 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sandeep Kumar","family":"Srivastava","sequence":"additional","affiliation":[{"name":"Department of Biosciences Manipal University Jaipur  Dehmi Kalan, Off Jaipur-Ajmer Expressway Jaipur, Rajasthan 303007 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"S. 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