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Rational Drug Design Paradigms: The Odyssey for Designing Better Drugs

[ Vol. 18 , Issue. 3 ]


Tahsin Kellici, Dimitrios Ntountaniotis, Eleni Vrontaki, George Liapakis, Panagiota Moutevelis-Minakakis, George Kokotos, Sotiris Hadjikakou, Andreas G. Tzakos, Antreas Afantitis, Georgia Melagraki, Sharon Bryant, Thierry Langer, Vincenzo Di Marzo and Thomas Mavromoustakos   Pages 238 - 256 ( 19 )


Due to the time and effort requirements for the development of a new drug, and the high attrition rates associated with this developmental process, there is an intense effort by academic and industrial researchers to find novel ways for more effective drug development schemes. The first step in the discovery process of a new drug is the identification of the lead compound. The modern research tendency is to avoid the synthesis of new molecules based on chemical intuition, which is time and cost consuming, and instead to apply in silico rational drug design. This approach reduces the consumables and human personnel involved in the initial steps of the drug design. In this review real examples from our research activity aiming to discover new leads will be given for various dire warnings diseases. There is no recipe to follow for discovering new leads. The strategy to be followed depends on the knowledge of the studied system and the experience of the researchers. The described examples constitute successful and unsuccessful efforts and reflect the reality which medicinal chemists have to face in drug design and development. The drug stability is also discussed in both organic molecules and metallotherapeutics. This is an important issue in drug discovery as drug metabolism in the body can lead to various toxic and undesired molecules.


AT1R, AT2R, Drug design, LigandScout, MAGL, metallotherapeutics, molecular docking, olmesartan, pharmacophore screening, virtual screening.


Department of Chemistry, Laboratory of Organic Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis, Zografou 15771, Greece.

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