Pharmacophore-Based Virtual Screening and Result Analysis of Histone Methyltransferase SMYD3 Inhibitors

Histone methyltransferase SMYD3 is a kind of protease relating to different kinds of tumors, which makes it a promising target for anticancer drugs. In order to find new small molecule inhibitors of SMYD3 for oncotherapy, a pharmacophore was created based on the crystal structure of SMYD3 with sinefungin (SFG) from Protein Data Bank (PDB ID: 3PDN) by using the software of Ligand Scout 3.1. The virtual screening of ZINC database was conducted with the pharmacophore using MOE software. Two hundred and four hits which meet at least five pharmacophore characteristics were obtained and four structural characteristics were summarized from these hits, which have laid a data foundation for the discovery of novel SMYD3 inhibitors.