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Home > Identification of Potent Inhibitors Against Potential Drug Target for Schizophrenia Through Virtual Screening Approach

Identification of Potent Inhibitors Against Potential Drug Target for Schizophrenia Through Virtual Screening Approach

Thesis Info

Access Option

External Link

Author

Hifza Saleem

Institute

Virtual University of Pakistan

Institute Type

Public

City

Lahore

Province

Punjab

Country

Pakistan

Thesis Completing Year

2018

Thesis Completion Status

Completed

Subject

Software Engineering

Language

English

Link

http://vspace.vu.edu.pk/detail.aspx?id=239

Added

2021-02-17 19:49:13

Modified

2024-03-24 20:25:49

ARI ID

1676721003878

Similar


Schizophrenia is related with physiological condition. It effects brain sections including the prefrontal cortex, the basal ganglia as well as limbic system. There are certain neurotransmitters present in the brain such as dopamine. When level of dopamine is disturbed it causes schizophrenia. Environmental factors like stress, depression and anxiety also contribute to schizophrenia. Several drugs including first and second generation are available to provide treatment against schizophrenia. Second generation drugs have better results and less side effects than first generation. Clozapine is second generation drug which was recommended as best drug for schizophrenia. It rebalances dopamine and helps to treat the patients of schizophrenia as well as diminishing of suicidal thoughts. Therapies and counselling also help to overcome this disorder. Dopamine Beta Hydroxylase catalyzes the synthesis of norepinephrine. Dopamine beta hydroxylase activity was suggested as a biological marker for schizophrenia alongside other psychiatric disorders. Here our goal is to design best inhibitor against schizophrenia with low cost and less side effects because the recommended drugs for schizophrenia are expensive and have many side effects. For this study, different databases were used. Structure and potential lead molecules were identified by the help of structure as well as ligand based virtual screening. AutoDock is used for virtual screening based on target. For ligand based virtual screening ZINC 15 database was used. Compounds were selected and further screened by using PyRx software. The ligands with less binding affinity were selected for analysis. Structure and interactions are viewed in DS visualizer tool and protein ligand explorer. Virtual screening is used for computational screening of huge library of chemicals for the compounds which supplement targets of known structure by testing them experimentally. Ligands were screened by using PyRx server and ZINC 15 server. Auto dock is used to dock ligands against drugs and display results. On the bases of binding energy and affinities ligands were Chosen. Top 10 potent inhibitors displayed high docking scores as well binding affinity and energy. Drugs can be further analyzed by use of vitro and in vivo analysis
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