Biomedical Letters

Molecular docking studies elucidate potential hydroxyproline dehydrogenase compounds for schizophrenia inhibition

Syed Atta-ul-Mubeen Shah 1,*, Jonathan Javid 1, Haseeb Akram 2

1 Department of Bioinformatics and Biotechnology, Government College University Faisalabad, Pakistan

2 District Head Quarter Hospital, Chiniot, Pakistan

Abstract

Hydroxyl Proline dehydrogenase HYPDH is an enzyme used in the dehydrogenation of proline and is involved in the conversion of trans-4hydroxy proline to ?-1- pyrroline-3-hydroxy-5-carboxylate oxidized to glutamate. PRODH2 is involved schizophrenia through microdeletion results in the loss of gene sequence. Consequently, the production of glutamate effected lead to a neurodegenerative disorder called schizophrenia which affects 1% of the population and is characterized by several behavioral abnormalities and lack of social behavior. Bioinformatics techniques were used for the prediction of 3D structures and protein-protein molecular docking studies of PRODH2. Threading and homology modeling approaches were employed for 3D structure prediction of PRODH2. STRING database was used and ALDH4A1 was observed as the interacting partner of PRODH2. Protein-protein docking studies of PRODH2 against ALDH4A1 were done to analyze the interacting potential residues. Virtual screening was performed against FDA library from ZINC database and molecular docking was done by AutoDock Vina. It was observed that ZINC000016 molecule has least binding energy of -12.2 kcal/mol. The scrutinized compound may have potential for further drug discovery processes. The observed results of this research may help in designing the novel therapeutic targets against PRODH2.