title: Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.
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.
authors.affiliation: Department of Pharmacy, University of Naples "Federico II", Via D. Montesano 49, 80131, Napoli, Italy.|Italian Malaria Network - Centro Interuniversitario di Ricerche Sulla Malaria (CIRM), Department of Experimental Medicine and Biochemical Sciences, Via Del Giochetto, 06126, Perugia, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Persico
authors.affiliation: Department of Pharmacy, University of Naples "Federico II", Via D. Montesano 49, 80131, Napoli, Italy.|Italian Malaria Network - Centro Interuniversitario di Ricerche Sulla Malaria (CIRM), Department of Experimental Medicine and Biochemical Sciences, Via Del Giochetto, 06126, Perugia, Italy.
authors.forename: Antonio
authors.initials: A
authors.lastname: Di Dato
authors.affiliation: Department of Pharmacy, University of Naples "Federico II", Via D. Montesano 49, 80131, Napoli, Italy.|Italian Malaria Network - Centro Interuniversitario di Ricerche Sulla Malaria (CIRM), Department of Experimental Medicine and Biochemical Sciences, Via Del Giochetto, 06126, Perugia, Italy.
authors.forename: Nausicaa
authors.initials: N
authors.lastname: Orteca
authors.affiliation: Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084, Fisciano, Salerno, Italy.
authors.forename: Paola
authors.initials: P
authors.lastname: Cimino
authors.affiliation: Department of Pharmacy, University of Naples "Federico II", Via D. Montesano 49, 80131, Napoli, Italy.
authors.forename: Ettore
authors.initials: E
authors.lastname: Novellino
authors.affiliation: Department of Pharmacy, University of Naples "Federico II", Via D. Montesano 49, 80131, Napoli, Italy. caterina.fattorusso@unina.it.|Italian Malaria Network - Centro Interuniversitario di Ricerche Sulla Malaria (CIRM), Department of Experimental Medicine and Biochemical Sciences, Via Del Giochetto, 06126, Perugia, Italy. caterina.fattorusso@unina.it.
authors.forename: Caterina
authors.initials: C
authors.lastname: Fattorusso
mesh_terms: D000818:Animals; D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology / Q000627:therapeutic use; D019295:Computational Biology / Q000379:methods; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods; D006801:Humans; D010084:Oxidation-Reduction / Q000187:drug effects; D060066:Protein Interaction Maps / Q000187:drug effects
chemical_list: D000962:Antimalarials
keywords: Allosteric inhibitors; Computer aided drug design; Protein dynamics; Redox-active antimalarials