Figure 1
From: Homopharma: A new concept for exploring the molecular binding mechanisms and drug repurposing
Overview of identification of Homopharma using serine/threonine-protein kinase Pim-1 and quercetin complex as query. (A) Search similar pharma-interface candidates of serine/threonine-protein kinase Pim-1 and quercetin complex. (B) The candidates with bound compounds and RMSD ≤ 3Å are used to generate multiple sequence alignment and the protein-compound interaction profile using iGEMDOCK. The interaction profile is clustered into several Homopharma groups based on interaction similarity scores. (C) Some superimposed complex structures of Homopharma 3. (D) The flavonoid derivative (JMY65) is tested against 32 selected protein kinases based on Homopharma concept. Among 32 bioassays, the IC50 of 11 and 18 kinase-JMY65 interactions are less than 1 μM (red) and 10 μM (blue), respectively. The green and dark denote the inhibition efficiency from high to low.