Novel inhibitors design through structural investigations and simulation studies for human PKMTs (SMYD2) involved in cancer

SET and MYND domain-containing protein 2 (SMYD2) is a lysine methyltransferases (PKMTs) from family SMYD. It can regulate gene transcription by catalysing the methylation of residues substrates that play significant role in oncogenesis. Inhibition SMYD2 could lead to proposal new drugs for cancers, where it involved. In this study, structure-based virtual screening was carried out identification potential inhibitors. A subset natural compounds (n = 98,071) ZINC database screened using consensus docking approach identified 391 potent then evaluated based on ADMET parameters. Nine were selected chase line drug-likeness criteria re-docking. Based score protein–ligand interaction analysis, three (ZINC03844862, ZINC08490711 ZINC08764231) as Finally, these employed 100 ns molecular dynamics simulation analysis examine structural stability with SMYD2. Moreover, RMSD, RMSF, H-bond, SASA PCA indicated stable binding structure. Computational approaches incorporated study provide novel putative These inhibitors be leads develop cancer therapeutics after vivo vitro studies.