Journal of Cellular Biochemistry 2023
Toward α‐1,3/4 fucosyltransferases targeted drug discovery: In silico uncovering of promising natural inhibitors of fucosyltransferase 6
Jorge Samuel Leon Magdaleno, Ravneet K. Grewal, José L. Medina‐Franco, Romina Oliva, Abdul Rajjak Shaikh, Luigi Cavallo, Mohit Chawla
Fucosyltransferase 6 (FUT6) is over-active in several cancers, making it a drug target, but it lacks an experimental 3D structure. This study modelled FUT6 with AlphaFold, virtually screened a natural-product database for candidate inhibitors, and ran molecular dynamics to test how stably they bind. Three natural compounds showed binding comparable to known FUT6 inhibitors, offering promising leads for experimental follow-up.
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Jorge Samuel Leon Magdaleno, Ravneet K. Grewal, José L. Medina‐Franco, Romina Oliva, Abdul Rajjak Shaikh, Luigi Cavallo, Mohit Chawla (2023) Toward α‐1,3/4 fucosyltransferases targeted drug discovery: In silico uncovering of promising natural inhibitors of fucosyltransferase 6. Journal of Cellular Biochemistry. https://doi.org/10.1002/jcb.30440
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