IDENTIFICATION OF POTENT INHIBITORS AGAINST POTENTIAL DRUG TARGET FOR SCHIZOPHRENIA THROUGH VIRTUAL SCREENING APPROACH
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Author:
HIFZA SALEEM
Citable URI :
https://vspace.vu.edu.pk/detail.aspx?id=239
Publisher :
Virtual University
Date Issued:
8/20/2019 12:00:00 AM
Abstract
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
URI :
https://vspace.vu.edu.pk/details.aspx?id=239
Citation:
Saleem, H(2018). IDENTIFICATION OF POTENT INHIBITORS AGAINST POTENTIAL DRUG TARGET FOR SCHIZOPHRENIA THROUGH VIRTUAL SCREENING APPROACH. Virtual University of Pakistan.(Lahore, Pakistan).
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Final Version
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