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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Malaysian Analytical Sciences Society
2016
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| Online Access: | http://psasir.upm.edu.my/id/eprint/54579/1/In-silico%20analysis%20and%20mRNA%20modulation%20of%20detoxification%20enzymes%20GST%20delta%20.pdf |
| _version_ | 1796976110738604032 |
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| author | Ibrahim, Zalikha Tejo, Bimo Ario Mohammad Latif, Muhammad Alif Karjiban, Roghayeh Abedi Salleh, Abu Bakar Abdul Rahman, Mohd Basyaruddin |
| author_facet | Ibrahim, Zalikha Tejo, Bimo Ario Mohammad Latif, Muhammad Alif Karjiban, Roghayeh Abedi Salleh, Abu Bakar Abdul Rahman, Mohd Basyaruddin |
| author_sort | Ibrahim, Zalikha |
| collection | UPM |
| description | 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. |
| first_indexed | 2024-03-06T09:21:05Z |
| format | Article |
| id | upm.eprints-54579 |
| institution | Universiti Putra Malaysia |
| language | English |
| last_indexed | 2024-03-06T09:21:05Z |
| publishDate | 2016 |
| publisher | Malaysian Analytical Sciences Society |
| record_format | dspace |
| spelling | upm.eprints-545792018-03-30T03:00:44Z http://psasir.upm.edu.my/id/eprint/54579/ In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors Ibrahim, Zalikha Tejo, Bimo Ario Mohammad Latif, Muhammad Alif Karjiban, Roghayeh Abedi Salleh, Abu Bakar Abdul Rahman, Mohd Basyaruddin 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. Malaysian Analytical Sciences Society 2016 Article NonPeerReviewed text en http://psasir.upm.edu.my/id/eprint/54579/1/In-silico%20analysis%20and%20mRNA%20modulation%20of%20detoxification%20enzymes%20GST%20delta%20.pdf Ibrahim, Zalikha and Tejo, Bimo Ario and Mohammad Latif, Muhammad Alif and Karjiban, Roghayeh Abedi and Salleh, Abu Bakar and Abdul Rahman, Mohd Basyaruddin (2016) In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors. Malaysian Journal of Analytical Sciences, 20 (6). pp. 1269-1277. ISSN 1394-2506 http://www.ukm.my/mjas/mjas2018/ Protein arginine deiminase IV; PAD4; Virtual screening; NCI diversity set; Structure-based 10.17576/mjas-2016-2006-05 |
| spellingShingle | Protein arginine deiminase IV; PAD4; Virtual screening; NCI diversity set; Structure-based Ibrahim, Zalikha Tejo, Bimo Ario Mohammad Latif, Muhammad Alif Karjiban, Roghayeh Abedi Salleh, Abu Bakar Abdul Rahman, Mohd Basyaruddin In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors |
| title | In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors |
| title_full | In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors |
| title_fullStr | In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors |
| title_full_unstemmed | In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors |
| title_short | In-silico identification of potential Protein Arginine Deiminase IV (PAD4) inhibitors |
| title_sort | in silico identification of potential protein arginine deiminase iv pad4 inhibitors |
| topic | Protein arginine deiminase IV; PAD4; Virtual screening; NCI diversity set; Structure-based |
| url | 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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