From malaria to cancer: Computational drug repositioning of amodiaquine using PLIP interaction patterns.

ABSTRACT: Drug repositioning identifies new indications for known drugs. Here we report repositioning of the malaria drug amodiaquine as a potential anti-cancer agent. While most repositioning efforts emerge through serendipity, we have devised a computational approach, which exploits interaction patterns shared between compounds. As a test case, we took the anti-viral drug brivudine (BVDU), which also has anti-cancer activity, and defined ten interaction patterns using our tool PLIP. These patterns characterise BVDU's interaction with its target s. Using PLIP we performed an in silico screen of all structural data currently available and identified the FDA approved malaria drug amodiaquine as a promising repositioning candidate. We validated our prediction by showing that amodiaquine suppresses che

SUBMITTER: Salentin S 

PROVIDER: S-EPMC5595859 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature