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

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 = Pengenalpastian in-silico yang berpotensi sebagai perencat protin arginina deiminase IV (PAD4)). Malaysian Journal of Analytical Sciences, 20 (6). pp. 1269-1277. ISSN 1394-2506

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Abstract

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.

Item Type:	Article (Journal)
Additional Information:	7854/57350
Uncontrolled Keywords:	protein arginine deiminase IV, PAD4, virtual screening, NCI diversity set, structure-based protin arginina deiminase IV, PAD4, pencarian maya, set beraneka NCI, struktur berasas
Subjects:	Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Pharmacy > Department of Pharmaceutical Chemistry
Depositing User:	Asst. Dr. Zalikha Ibrahim
Date Deposited:	21 Jun 2017 09:21
Last Modified:	21 Jun 2017 09:21
URI:	http://irep.iium.edu.my/id/eprint/57350

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