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

摘要

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 phar-macophore 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 phar-macophore 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.