Acute inflammation is a very important host defense mechanism against infection, disrupted homeostasis or injury, consisting of an initiation phase, followed by a resolution phase. This resolution phase is regulated by a series of specialized pro-resolution lipid mediators (SPMs) produced by human cells called macrophages. If resolution does not work well, acute inflammation progresses to chronic inflammation. Inappropriate biosynthesis of SPMs is associated with chronic inflammation (the secret killer) and a wide variety of human diseases, eg, amyotrophic lateral sclerosis, multiple sclerosis, cancer (COX-2 is overexpressed in most solid tumors and promotes metastasis), asthma, Alzheimer’s and Parkinson’s, cardiovascular disease or even COVID-19. In fact, chronic inflammatory diseases have been recognized as the leading cause of death in the world today, with more than 50% of all deaths attributable to inflammation-related diseases.
Josep M. Lluch – RQTC-SCQ, Barcelona
We are currently using QM/MM (Quantum Mechanics/Molecular Mechanics) and Molecular Dynamics methods for the design (and the design of their biocatalytic production in some cases) of two different types of drugs that can play a particularly important role in the control and treatment of several potentially fatal human diseases: Drugs related to lipoxygenases and cyclooxygenases for diseases of an inflammatory basis, and photoswitch drugs, and their transfer to the productive sector (Biotechnology and Pharmaceutical Industry).
In this contribution I will briefly explain the horizon of application of Theoretical Chemistry in this subject, I will give some concrete examples on which we are working and I will present some results regarding cyclooxygenases, lipoxygenases, the pharmacology of the resolution of inflammation, and multiphoton stimulation of cellular activity in vivo.
