Divulgación en los colegios

  • Después del parón obligado del año pasado, volvemos a compartir la magia de la ciencia en los colegios, con alumnos de todas las edades.
  • CEIP Público Antonio Machado como actividad final de la semana cultural con-CIENCIA-te. Haciendo experimentos a los niños de todos los cursos.
  • CEIP Ricardo Codorniú, para los tramos 1º, 2º, 3º y 4º.
  • Antes de que termine el curso, en los CEIP Sierra España y Ginés Díaz-San Cristobal.


Just accepted paper focused on anticancer prodrugs

  • We use chemical models to understand how to design novel prodrugs that could be activated by gut microorganisms
  • This contributions touches up azo‐bonded prodrugs
  • We propose to link 5–ASA to irsogladine
  • The reported data might help to find better treatments for  inflammatory bowel disease or colorectal cancer
  • Paper has been just published by ChemMedChem in collaboration with Prof. Denis Jacquemin, CEISAM lab at the Université de Nantes, France.

Graphical abstract for our last ChemMedChem


Participa en nuestro proyecto COVID19

  • El Laboratorio de Estructura Celular del Centro Nacional de Biotecnología del CSIC lanza un proyecto de crowdfunding para identificar antivirales frente al virus SARS-CoV2.
  • En el proyecto trabajan también científicos de otros centros españoles, entre ellos José Pedro Cerón Carrasco de la UCAM, Moisés García Serradilla, de la multinacional Eurofins, María del Carmen Martínez del Hospital Nuestra Señora de Sonsóles de Ávila, y Beatriz Pacheco de la Universidad Complutense de Madrid.
  • Participa en este proyecto respaldado por la PRECIPITA, la plataforma de mecenazgo de la FUNDACIÓN ESPAÑOLA PARA LA CIENCIA Y LA TECNOLOGÍA (FECYT).
  • Más información aquí:


New paper on anticancer drugs

  • Theory hints that oxoplatin might be assembled with aminolevulinic acid  to lead to a novel Pt(IV)-prodrug.
  • This new finding has been just published in the International Journal of Molecular Science (IF=4.556) as a article in there Special Issue entitled Conformations and Physicochemical Properties of Biological Ligands in Various Environments, edited by Prof. Dr. Jean-Yves Le Questel from Université de Nantes, France.
  • Free by clicking here:




Our contribution to COVID-19 emergency

  • As many groups these days, we are working with the new public health emergency too. Since the very beginning, we’re using most of our computational resources for screening drugs against COVID-19. We have identified some inhibitors that are currently under study in experiments. Hope we can help in the search of an efficient treatment as soon as possible.



1st Modelling Photoinduced Processes in Molecular Systems Workshop

MPPM was a conference focused on showcasing early-career research in the fields related to the modelling of photoinduced effects in molecular systems. See web site here.

This first edition was co-organised by Dr. Lara Martínez-Fernández and Dr. Javier Segarra-Martí and sponsored by the Molecular Graphics Modelling Society (MGMS) Early-Career Workshop initiative. The conference was hosted at the Molecular Sciences Research Hub, Imperial College London (UK). I was one of the speaker with a talk entitled:

Photoactivatable metallodrugs: absorption spectra vs. phototherapeutic window


1st Modelling Photoinduced Processes in Molecular Systems Workshop



Winners of the 2019 HiPEAC Technology Transfer Awards!

HiPEAC’s Tech Transfer Awards recognize successful examples of technology transfer, which covers technology licensing, providing dedicated services or creating a new company, for example. All applications are evaluated by an internal technology transfer committee. We are one of them!

  • Horacio Pérez-Sánchez, José Pedro Cerón Carrasco, Jorge de la Peña García and Helena den Haan Alonso, Universidad Católica San Antonio de Murcia (UCAM): Computational drug discovery of clinically approved drugs as potent in vitro and in vivo Zika virus inhibitors

Members of the BIO-HPC group at UCAM created a marketable solution using advanced computational drug discovery technologies to predict compounds that could inhibit the Zika virus. Following tests at the University of Hong Kong, one of the predicted compounds, novobiocin, was found to potentially inhibit the Zika virus. A patent was obtained and subsequently licensed to the pharmaceutical company Ennaid Therapeutics. Clinical trials will begin in 2020.

See more by clicking here:



Well done Antonio!

Congratulations to Antonio Banegas-Luna, our PhD student who has just defended his brilliant thesis with Horacio and me. Thanks also to tribunal members (Chema, Jose and Gonzalo) for coming to Murcia. Antonio (on the right in the picture) did a really hard/amazing work by implementing BRUSELAS server, a free tools for drug discovery. I’m positive that this is only the beginning of a very successful career in science. All the best for your professional and personal future!



Las enfermedades no entienden de fronteras. Nuestra ayuda tampoco debería hacerlo.

Gracias a Paco Espadas por esta reseña que aparece en La Verdad.

Artículo completo en:



Talk during “DNA damage and repair” workshop in Valencia

This is a series of workshops aimed to elucidate the structure of damaged oligonucleotides and the mechanisms leading to lesions and promoting repair. I was one of the invited speakers during the 1st edition was held in Lyon (France) in 2015, which had as title “DNA damages: Modeling and rationalize structure and reactivity”.  Now, I could present our last results during a talk in the 3rd edition with a focus on “Chemistry, biology, and medicine”. The meeting took place in Valencia last September 2019.



Our last Angewandte Communication is online!

It is our pleasure to share our first collaboration with Antonio Leyva’s group based at CSIC in Valencia. This is a nice example about how experimental and theoretical chemistry may be merged to resolve complex systems with a focus on catalysis. We’re already working together in our next paper 🙂

Artículo disponible en: Link to the publication



Thanks Brooklyn College!!!

It’s been my real pleasure to share with all Maria Contel’s group these months at the City University of New York, CUNY. My stay was supported by Fundación Séneca thanks to a Jiménez de la Espada program. We’ve been working hard in the design of novel metallodrugs with anticancer activities. All our efforts will appear soon in a first contribution shared between our groups. Hope seeing you soon!



Una molécula para nuevos tratamientos contra alzhéimer, diabetes y artritis

Muy contento de haber podido contribuir al descubrimiento del mecanismo que está detrás la acción de una molécula antiinflamatoria, denominada MCC950, que puede servir para desarrollar tratamientos más eficaces contra patologías relacionadas con la inflamación crónica, como artritis reumatoide, diabetes, alzhéimer o párkinson. Los resultados se publican en la revista Nature Chemical Biology.

Artículo disponible en:



Journal of Chemical Information and Modelling Cover

Orgulloso del gran trabajo de nuestro doctorando, Antonio Jesús Banegas-Luna, haya sido elegido para protagonizar la portada del último número de la prestigiosa revista especializada en química computacional, Journal of Chemical Information and Modeling.

En este trabajo presentamos un nuevo servidor web denominado Bruselas, que incorpora novedosas mejoras con un sistema basado algoritmos mucho más precisos y  personalizados. Además de ser completamente gratuito, el servidor web incorpora una técnica de prefiltrado de librerías de compuestos químicos que permite procesar miles de ligandos potenciales en un tiempo muy inferior al de otras herramientas similares.

Consultar el artículo completo en:

Keynote speaker at first Science World organized in Spain by Thermo Fisher

The event, hosted by Thermo Fisher Scientific, showcased the latest in laboratory innovations available through Fisher Scientific. Thousands of products were available for attendees to experience, making it an ideal event for anyone working in or around a laboratory. Highlights from Science World began with my keynote entitled “Molecular models applied to drug design world: How little we know, how much to discover”.

See more at and