Rodrigo Santos Aquino de Araújo, Edeildo Ferreira da Silva-Junior, Thiago Mendonça de Aquino, Marcus Tullius Scotti, Hamilton M. Ishiki, Luciana Scotti and Francisco Jaime Bezerra Mendonça-Junior* Pages 1673 - 1699 ( 27 )
Background: Computer-Aided Drug Design (CADD) techniques have garnered a great deal of attention in academia and industry because of their great versatility, low costs, possibilities of cost reduction in in vitro screening and in the development of synthetic steps; these techniques are compared with high-throughput screening, in particular for candidate drugs. The secondary metabolism of plants and other organisms provide substantial amounts of new chemical structures, many of which have numerous biological and pharmacological properties for virtually every existing disease, including cancer. In oncology, compounds such as vimblastine, vincristine, taxol, podophyllotoxin, captothecin and cytarabine are examples of how important natural products enhance the cancer-fighting therapeutic arsenal.Objective: In this context, this review presents an update of Ligand-Based Drug Design and Structure- Based Drug Design techniques applied to flavonoids, alkaloids and coumarins in the search of new compounds or fragments that can be used in oncology. Method: A systematical search using various databases was performed. The search was limited to articles published in the last 10 years. Conclusion: The great diversity of chemical structures (coumarin, flavonoids and alkaloids) with cancer properties, associated with infinite synthetic possibilities for obtaining analogous compounds, creates a huge chemical environment with potential to be explored, and creates a major difficulty, for screening studies to select compounds with more promising activity for a selected target. CADD techniques appear to be the least expensive and most efficient alternatives to perform virtual screening studies, aiming to selected compounds with better activity profiles and better “drugability”.
Cancer, Natural products, computer-Aided drug design, docking, ligand-based drug design, structure-based drug design.
Laboratory of Synthesis and Drug Delivery, State University of Paraiba, João Pessoa-PB, Laboratory of Medicinal Chemistry, Nursing and Pharmacy School, Federal University of Alagoas, Maceio-AL, Laboratory of Medicinal Chemistry, Nursing and Pharmacy School, Federal University of Alagoas, Maceio-AL, Laboratory of Medicinal Chemistry, Nursing and Pharmacy School, Federal University of Alagoas, Maceio-AL, University of Western São Paulo (Unoeste), Presidente Prudente- SP, Postgraduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, João Pessoa-PB, Laboratory of Synthesis and Drug Delivery, State University of Paraiba, João Pessoa-PB