BioSIM is glad to announce the awarding of a grant from the Centre for Effective Altruism to its member Pedro J. Silva, to work on the computational identification of the molecular targets of several new antibiotic molecules with unknown mechanisms of action (gliotoxin, fumitremorgin C, helvolic acid, CJ-16264, and merochlorin A , kocumarin and 1-acetyl-beta-carboline).
The innovative approach financed by this grant will use molecular docking, molecular dynamics, and umbrella sampling simulations to probe the complete proteomes of B. subtilis, Mycobacterium tuberculosis and Staphylococcus aureus and find, for each antibiotic, the 10-12 proteins most likely to strongly bind them. We expect this exciting project to offer important insight regarding the hitherto unsuspected pathways responsible for the bactericidal activity of these antibiotics, for later experimental validation and clinical improvement.
The significant upgrade of our computational resources provided by this grant will also ensure the competitiveness of our computational research lines long past the completion of this project.
