COMPPI
Research of cheminformatics and molecular modelling new methods for their application in protein complex with pharmacological relevance (DIN2024-013557)
The study of protein-protein interactions (PPIs) networks related to diverse cellular processes could be quite helpful in new therapeutic targets discovery, allowing the identification of the relation among several proteins and their presence in certain pathologies development, such as inflammation. Inflammatory processes are relevant points of study due to their transversal presence in different diseases, being, in some cases, the cause of such pathologies, in addition to their chronic occurrence in many of them.
At MolDrug, we carry out the COMPPI project as part of the grant DIN2024-013557, funded by MICIU/AEI/10.13039/501100011033, which will run from 2025 to 2028. In this project, inflammation-related PPIs are studied through in silico methods, including approaches as 3D structure prediction, molecular dynamics simulations, molecular docking, virtual screening and QSAR, so relevant proteins involved in inflammatory diseases can be identified, as well as the discovery of candidate compounds capable of modulating the activity of target proteins and producing an improvement in the studied pathologies.
Besides, this project is developed in collaboration with the groups directed by Dr. Yolanda Sanz (IATA-CSIC) and Dr. Piero Crespo (IBBTEC), with whom we will exchange data that will allow the progress of the project, and thanks to whom we will get in vitro validation of the early stages results.
The combination of experimental and computational techniques will lead to a wider analysis of the selected target proteins, as well as the effects produced by their modulation.
Period:
2025-2028
Financing agency:
