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Journal : PROSIDING SEMINAR NASIONAL

PREDIKSI 3D-MOLEKULAR AKTIVITAS TURUNAN SENYAWA POLIHIDROKSI ZERUMBON TERHADAP GLIKOGEN SINTASE KINASE-3 BETA (GSK-3) MENGGUNAKAN DOCK6 Broto Santoso; Dedi Hanwar; Andi Suhendi
PROSIDING SEMINAR NASIONAL & INTERNASIONAL 2015: Prosiding Bidang MIPA dan Kesehatan The 2nd University Research Colloquium
Publisher : Universitas Muhammadiyah Semarang

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Abstract

Insulin resistance causes 90% of type 2 diabetes mellitus (DM) cases and this is due to an increase in the activity of glycogen synthase kinase-3 (GSK-3). Dephosphorylation and activation of glycogen synthase prevent type 2 diabetes by inhibiting the work of GSK-3 beta isoform primarily. The study was done in unix (mac and linux) operating system with the sequence of steps were optimization of geometry of ligand, ligand and protein preparation, validation of docking methods, molecular docking and analysis, and 3D modeling of ligand-protein interactions. Optimization of target ligand geometry using Gaussian showed that molecular docking score increased 62.5% compared with geometry optimization using MarvinSpace. Polyhydroxy compound zerumbon derivats: ZER04, ZER05 and ZER06 potential to be tested further in the laboratory as an anti- type 2 diabetes both in vitro and in vivo. This is based on the ability of the compounds in term of molecular interactions that better than the native ligand of target protein 4PTE, 4AFJ, 3ZRK, 3GB2, 3DU8 and 1Q3W (60% of the total protein targets tested) as an inhibitor of glycogen synthase kinase- 3 types of beta (GSK-3b).Keywords: polyhydroxyzerumbone, glycogen synthase kinase-3 beta, docking molecular, DOCK6
Co-Authors Abidi, Subhan R Aflit Nuryulia Praswati Afzalur Rahman Agustina, Rinna Ahmad, Farhand Ahsaninnisa, Azizah Alfarizky, Mustaqim Ananta, Karunia Dinda Andi Suhendi Annisa Wifa Rizqi Madjid Arifa Nursayyida Aulia Rahman Aulia Rahman Auliya, Dhiyahul Bella Permatasani Bintari, Iin Chintika Irianti Dani Cantika Nukitasari Choirulisa, Nur Dwi Dedi Hanwar Dedy Priyatama Dewi, Monarita Puspita Dewi, Triana Ariska Diah Mukti Sari Dimas Satrio Utomo Diva Ratna Shabrina Erwinda Kusumaningtyas Fabiola Irianty Atmaja Fakhmi, Nurul Farras, Naufal Fauzi Ahmad Muda Fauziyah Ardli Oktavianingrum Fitri Kusvila Aziz Fortuna, Tista Ayu Ghiyats Ramadhan Hafid Nugroho Hanidya Fidela Ulayya Haryoto Haryoto Haryoto, H Hidayah Karuniawati Iin Chintika Irianti Dani Bintari Ika Trisharyanti Dian Kusumowati Karisma Enggar Saputri Karunia Dinda Ananta Kasful Asra Sakika Keisya, Aulita Kusumaningtyas, Erwinda Lestari, Susi Indah Lita Windy Aryati M. Kuswandi M. Kuswandi, M. Madjid, Annisa Wifa Rizqi Monarita Puspita Dewi Muhammad Haqqi Hidayatullah Mustaqim Alfarizky Mustika, Yurnanda Ambar Naufal Farras Nur Cholis Endriyatno Nur Dwi Choirulisa Nurul Fakhmi Permatasani, Bella Prastiwi Wulaning Tyas Priyatama, Dedy Pujiastuti, Nurkholifah Rahman, Afzalur Ramadhan, Ghiyats Rani Wulandari Rani Wulandari Ratna Yuliani Ratna Yuliani Rinna Agustina Riyanto, R Rizkiananda Wardani Saputri, Karisma Enggar Sari, Diah Mukti Shabrina, Diva Ratna Subhan R Abidi Susi Indah Lestari Tyas, Prastiwi Wulaning Utomo, Dimas Satrio Wardani, Rizkiananda Wathony, Al Y Yuliansah Yuliansah, Y Yurnanda Ambar Mustika Zafarani Azzuhra, Alifia