Pharmacoinformatics and molecular docking studies reveal potential novel Proline Dehydrogenase (PRODH) compounds for Schizophrenia inhibition

Studies on Schizophrenia, so far reveal a complex picture of neurological malfunctioning reported to be strongly associated with proline dehydrogenase (PRODH). This study employs in silico hybrid approach for virtual screening and molecular docking followed by pharmacophore identification and structural modeling. Docking studies revealed critical residues for receptor-ligand interaction. Virtual screening approach coupled with docking energies and drug likeness rules, suggested that of 8 compounds, Clozapine, MCULE-1620364835-0 (Drug Score 88 %) and PB-752728400 (Drug Score 85 % and Binding energy 8.1 kcal/mol) observed as potential inhibitor compounds for targeting PRODH. Energy score of selected compounds were better than the previous listed drug analogs. ALDH4A1, functional partner of PRODH showed strong interactions with PRODH.