Use of Integrated Computational Approaches in the Search for New Therapeutic Agents. Issue 8 (25th July 2016)

• Record Type: Journal Article
• Authors: Persico, Marco; Di Dato, Antonio; Orteca, Nausicaa; Cimino, Paola; Novellino, Ettore; Fattorusso, Caterina
• Is Part Of: Molecular informatics. Volume 35:Issue 8/9(2016)
• Page Start: 309
• Page End: 325
• Publication Date: 2016-07-25
• Subjects: Computer aided drug design -- Protein dynamics -- Allosteric inhibitors -- Redox-active antimalarials; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201501028
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract: Computer‐aided drug discovery plays a strategic role in the development of new potential therapeutic agents. Nevertheless, the modeling of biological systems still represents a challenge for computational chemists and at present a single computational method able to face such challenge is not available. This prompted us, as computational medicinal chemists, to develop in‐house methodologies by mixing various bioinformatics and computational tools. Importantly, thanks to multi‐disciplinary collaborations, our computational studies were integrated and validated by experimental data in an iterative process. In this review, we describe some recent applications of such integrated approaches and how they were successfully applied in i) the search of new allosteric inhibitors of protein‐protein interactions and ii) the development of new redox‐active antimalarials from natural leads. Abstract :