In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors

In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors

Protein Arginine Deiminase IV (PAD4) is a promising target for treating rheumatoid arthritis. Here, an in-silico screening was performed using PAD4 crystal structure against National Cancer Institute Diversity Set III compounds. Results obtained from the docking studies showed that the compounds hav...

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Bibliographic Details
Main Authors: Ibrahim, Zalikha, Tejo, Bimo Ario, Mohammad Latif, Muhammad Alif, Karjiban, Roghayeh Abedi, Salleh, Abu Bakar, Abdul Rahman, Mohd Basyaruddin
Format: Article
Language:English
Published: Malaysian Analytical Sciences Society 2016
Subjects:
Protein arginine deiminase IV; PAD4; Virtual screening; NCI diversity set; Structure-based
Online Access:http://psasir.upm.edu.my/id/eprint/54579/1/In-silico%20analysis%20and%20mRNA%20modulation%20of%20detoxification%20enzymes%20GST%20delta%20.pdf
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Summary:Protein Arginine Deiminase IV (PAD4) is a promising target for treating rheumatoid arthritis. Here, an in-silico screening was performed using PAD4 crystal structure against National Cancer Institute Diversity Set III compounds. Results obtained from the docking studies showed that the compounds have high affinity towards the protein. Visual inspections of the top compounds indicated that they preferred to bind at the front door of the catalytic pocket instead of the back door. The current results from this screening could provide a basis for the development of new PAD4 inhibitors.

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