On September 28^th, 2017, research collaborators of ICST's Laboratory of Life Science (Nguyen Quoc Thai, Kiet Ho, Nguyen Quy Ngan, Mai Xuan Ly) has just published the article of Screening potential inhibitors for cancer target LSD1 from natural products by steered molecular dynamics on Journal of Molecular Simulation.
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LSD1 is one of the important proteins which help transcriptional machine to access to DNA though open or close DNA around histone. It can also demethylate p53 at specific lysines altering the p53-mediated transcriptional process which could lead to the inhibition of the role of p53 in promoting apoptosis. Thus, inhibition of LSD1 activity by small compounds becomes a promising cancer therapy. Combining the Lipinski’s rule with docking and steered molecular dynamics simulation we have found from the traditional Chinese medicine database four compounds that are good candidates for inhibiting LSD1 activity.
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Fig.3. (colour online) Position dependence of the force experienced by nine
ligands during SMD simulation for target lSD1.
 

Read full article here.