Fig. 3 | Scientific Reports

Fig. 3

From: Identification of novel small molecule inhibitors targeting multiple methyltransferase like proteins against hepatocellular carcinoma

Fig. 3

Generated pharmacophore model paved the way to predict SAM-competitive inhibitors. (A) Frontier molecular orbital analysis of 5 compounds with the highest softness and chemical potential. HOMO (Highest occupied molecular orbitals) are in green while LUMO (Lowest unoccupied molecular orbitals) are in blue. (B) Generated ligand structure-based pharmacophore model which was used for virtual screening of ZINC database with 230 million compounds. The generated model has a four aromatic ring structure (violet). (C) Molecular docking results of top scored ZINC compounds with five METTL family proteins. Chemical structure of (D) ZINC70666503, and (E) ZINC13000658.

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