In-silico identification of potential protein arginine deiminase IV (PAD4) inhibitors = Pengenalpastian in-silico yang berpotensi sebagai perencat protin arginina deiminase IV (PAD4))

In-silico identification of potential protein arginine deiminase IV (PAD4) inhibitors = Pengenalpastian in-silico yang berpotensi sebagai perencat protin arginina deiminase IV (PAD4))

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
English
Published: Faculty of Science and Technology, Universiti Kebangsaan Malaysia 2016
Subjects:
QD Chemistry
Online Access:http://irep.iium.edu.my/57350/
http://irep.iium.edu.my/57350/
http://irep.iium.edu.my/57350/
http://irep.iium.edu.my/57350/1/Zalikha_20_6_5_SKAM2015.pdf
http://irep.iium.edu.my/57350/2/57350-In-Silico%20identification%20of%20potential%20protein_SCOPUS.pdf
Description
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 Protin arginina deiminase IV (PAD4) adalah sasaran yang berharapan untuk merawat artritis reumatoid. Di sini, satu saringan insilico telah dilakukan menggunakan struktur kristal PAD4 terhadap molekul dari Set Beraneka Institut Kanser Nasional III. Keputusan dari pengdokan molekular menunjukkan molekul-molekul tersebut mempunyai daya tarikan yang tinggi terhadap protin. Pemeriksaan secara visual ke atas molekul teratas menunjukkan mereka mempunyai kecenderungan untuk terikat di pintu hadapan poket katalisis daripada di pintu belakang. Keputusan daripada pencarian ini boleh menjadi asas kepada penemuan perencat PAD4 yang baru.

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