New paper in JCC – drug delivery agents

Today, on the last day of 2015, we have received great news that our latest paper regarding thr study of calixarenes as drug delivery agents has been published in the Journal of computational chemistry (10.1002/jcc.24281)  

This work represents the continuation of our previous paper published last year in JCTC regarding the use of delivery agents for drugs used in the treatment of chronic myeloid leukemia; this time, two drugs were studied simultaneosly -sorafenib and bosutinib- increasing the chemical space by two. Once again the methodology for designing a suitable carrier employed a mixture of quantum mechanical calculations -in order to get that interaction energy between hosts and guests- and molecular dynamics simulations (1 microsecond) to assess the release of both drugs into thr aqueous media. 

I want to thank my co-authors for all the hard work invested in this publication: Mr. Luis Enrique Afuilar Who is currently getting a masters degree in the Netherlands, and Dr. Rodrigo Galindo from Utah University white whom a fruitful cooperation has evolved for good. 

I’d also like to take this opportunity to thank all the readers of this blog for their ongoing support throughout this year and to wish them all a successful and happy new year! 


About joaquinbarroso

Computational and theoretical chemist in his early forties, in love with life, science, baseball, and literature. Science literacy makes us responsible citizens, it is therefore a scientific duty to talk, write, and engage with the general public; as Feynman said, if you find science boring, your learning from the wrong teacher. "Make like a molecule and react!"

Posted on December 31, 2015, in Uncategorized. Bookmark the permalink. Leave a comment.

Leave a Reply

Fill in your details below or click an icon to log in: Logo

You are commenting using your account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s

%d bloggers like this: