Old drugs for emerging diseases:
computational chemistry as a core engine

José Pedro Cerón-Carrasco
Bioinformatics and High Performance Computing Research Group (BIO-HPC), Universidad Católica San Antonio de Murcia (UCAM), Espagne
Mercredi 3 Octobre 2018, 14h00
bibliothèque LCT, tour 12 - 13, 4ème étage

We will discuss together how computational methods may cross theoretical borders to reach medical applications. We will be first focused on the use of Herceptin, an antibody that recognizes breast cancer cells, as a novel drug-carrier molecule [1]. Next, we will touch up other strategies to do less damage in normal cells, as photoactivated chemotherapy, with the aim of controlling the drug activation process [2-4]. Other successful case in the anti-Zika framework will be also presented (Scheme 1), including our recently patented molecule, which is indeed an old drug under licensing step now [5]. We will also present our last contribution to the field of metallo-drugs based on mono-valent platinum compounds [6].

[Picture]

Scheme 1. We illustrate here a well-known statement by Sir James Black, Nobel Prize 1988: "The most fruitful basis of the discovery of a new drug is to start with an old one".



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References :
[1] J.P. Cerón-Carrasco, H. Pérez-Sánchez, J. Zúñiga, and A. Requena, J. Phys. Chem. B 2018, 122, 2064.
[2] J.P. Cerón-Carrasco, Dyes and Pigments 2017, 142, 530.
[3] J.P. Cerón-Carrasco and D. Jacquemin, ChemPhotoChem 2017, 1, 504.
[4] J.P. Cerón-Carrasco, J. Ruiz, C. Vicente, C. de Haro, D. Bautista, J. Zúñiga, and A. Requena, J. Chem. Theory Com put. 2017, 13, 3898.
[5] Therapeutic Use of Compounds for Zika Virus Infection. US PATENT 62487856
Zika Virus Protease Inhibitors and Methods of Use. INTERNATIONAL PATENT PCT/CN2017/088420 [6] D. Veclani, A. Melchior, M. Tolazzi, and J.P. Cerón-Carrasco, J. Am. Chem. Soc. 2018, DOI: 10.1021/jacs.8b07875.