The method, which uses physical techniques of mechanical quantum and has been led by researchers from Council for Scientific Research (CSIC) in collaboration with the company technological base Biomol-Informatics, published in the journal Biochemistry.
"The advantage of the new computational method is that we can begin to make new molecules that fit like a glove in the protein simulated and thus modulate their activity. This we did with a protein bacterial and design three new molecules that will probably the germ of a new family of antibiotics " explains Paulino Gómez-Puertas, CSIC researcher at the Center Bilogía Molecular "Severo Ochoa" (CSIC-Universidad Autónoma de Madrid).
proteins involved in many processes related to health and disease. The intelligent design of drugs is based on knowing the structure of proteins atomic detail levels to accurately adjust the new chemical compounds become medicine.
The new method has already been successfully used by this group of scientists with the human HRAS oncogene implicated in cancer. Now they have repeated F1-ATPase protein, which is responsible for providing Energya cells and is involved in processes diseases, including certain types of cancer.
Fernando Martín-García, Jesús I. Mendieta-Moreno, Iñigo Marcos Mayor, Paulino Gómez-Puertas, and Jesus Mendieta. Water Catalytic Activation simulation of F1-ATPase in Mitochondrial Using a Hybrid Quantum Mechanics / Molecular Mechanics Approach: An Alternative Role for ß-Glu 188. Biochemistry. DOI: 10.1021/bi301109x.
Photography By Azatoth (self made based on PDB entry) [Public domain], via Wikimedia Commons