Energy-based virtual screening of drugs documented for schizophrenia against DRD2 and HTR2A
by Sushma Rani Martha; Ganapati Panda; Manorama Patri
International Journal of Computational Vision and Robotics (IJCVR), Vol. 12, No. 1, 2022

Abstract: Schizophrenia is the most commonly known mental disorder with the number of reported cases increasing very fast. Drugs available for the disorder are unable to cure the disease completely and can only offer symptom-based treatment and relief. Therefore, it is attempted to find all possible drugs documented for schizophrenia in the DrugBank and perform virtual screening of these drugs against two widely known proteins, DRD2 and HTR2A to discover the drugs that have a higher affinity towards these proteins. After all the analysis, it is found that bromocriptine, paliperidone, perospirone, and risperidone were ranked as the best drugs by AutoDock Vina. 3D structures of the proteins were modelled using Modeller 9.19 taking three templates for each target protein which were obtained after five iterations of the Delta BLAST program.

Online publication date: Tue, 30-Nov-2021

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