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All Journal JURNAL KIMIA SAINS DAN APLIKASI Journal of Mathematical and Fundamental Sciences Indonesian Journal of Pharmaceutical Science and Technology Jurnal Penelitian Pendidikan IPA (JPPIPA) Indonesian Journal of Chemistry JSFK (Jurnal Sains Farmasi & Klinis) PHARMACY: Jurnal Farmasi Indonesia (Pharmaceutical Journal of Indonesia) JFIOnline Jurnal Ilmu Kefarmasian Indonesia Berkala Ilmiah Mahasiswa Farmasi Charity : Jurnal Pengabdian Masyarakat Jurnal Farmasi dan Sains Indonesia (JFSI) Medical Sains : Jurnal Ilmiah Kefarmasian Pharmaceutical Sciences and Research (PSR) Makara Journal of Science Eduvest - Journal of Universal Studies Borneo Journal of Pharmacy Medical Sains : Jurnal Ilmiah Kefarmasian Kesmas: Jurnal Kesehatan Masyarakat Nasional (National Public Health Journal)
Arry Yanuar
Departemen Farmasi Universitas Indonesia
Aerospace Engineering Agriculture, Biological Sciences & Forestry Arts Humanities Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Earth & Planetary Sciences Education Electrical & Electronics Engineering Engineering Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience Physics Public Health Social Sciences

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Analisis Penambatan dan Simulasi Dinamika Molekular Komplex Siklookgesinenase-2 dengan Beberapa Senyawa Turunan Kuinazolinon Yanuar, Arry; Setiajid, Muhammad Aditya; Hayun, .
JFIOnline | Print ISSN 1412-1107 | e-ISSN 2355-696X Vol 7, No 1 (2014)
Publisher : Indonesian Research Gateway

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (559.87 KB)

Abstract

The aims of this research is to observe the inhibition activity of sulfonamides or sulfacetamides substituted of 3-Phenyl-2-styril-4(3H)-quinazolinones with COX-2. The study of COX-2, binding inhibition and dynamics interaction was done with in silico method by molecular docking with Auto Dock 4.0 and molecular dynamics in 2 nanoseconds with Amber 11. Those compound could be divided into 3 groups, based on ΔG scores of docking result: very selective group (-10.92 to -11.33 kcal/mol) compared to SC-558 (-10.90 kcal/mol); selective group compound (-9.22 to -10.68 kcal/mol) compared to celecoxib (-10.63 kcal/mol); non selective group, compound (-6.48 to -6.98 kcal/mol) compared to aspirin (-4.82 kcal/mol). Molecular dynamics simulation of 6COX complex with several quinazolinon derivates showed number and stability of hydrogen bond.Keywords : COX-2, anti-inflammatory, molecular docking, molecular dynamics.
Analisis Penambatan dan Simulasi Dinamika Molekular Komplex Siklookgesinenase-2 dengan Beberapa Senyawa Turunan Kuinazolinon Yanuar, Arry; Setiajid, Muhammad Aditya; Hayun, .
Jurnal Farmasi Indonesia Vol 7, No 1 (2014)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (559.87 KB) | DOI: 10.35617/jfi.v7i1.156

Abstract

The aims of this research is to observe the inhibition activity of sulfonamides or sulfacetamides substituted of 3-Phenyl-2-styril-4(3H)-quinazolinones with COX-2. The study of COX-2, binding inhibition and dynamics interaction was done with in silico method by molecular docking with Auto Dock 4.0 and molecular dynamics in 2 nanoseconds with Amber 11. Those compound could be divided into 3 groups, based on Î?G scores of docking result: very selective group (-10.92 to -11.33 kcal/mol) compared to SC-558 (-10.90 kcal/mol); selective group compound (-9.22 to -10.68 kcal/mol) compared to celecoxib (-10.63 kcal/mol); non selective group, compound (-6.48 to -6.98 kcal/mol) compared to aspirin (-4.82 kcal/mol). Molecular dynamics simulation of 6COX complex with several quinazolinon derivates showed number and stability of hydrogen bond.Keywords : COX-2, anti-inflammatory, molecular docking, molecular dynamics.
Co-Authors . Hayun Abdul Mun’im Ahdyani, Risa Amarila Malik Ambarsari, Christy Anandayu Nurfachtiyani Andika Andika Andry Nur Hidayat Andry Nur-Hidayat Anton Bahtiar Anton Bahtiar Arba, Muhammad Arfan Arfan Ari Wibisono Ari Wibisono Ariestanti, Donna M Arif Arrahman Arif Arrahman Asmiyenti Djaliasrin Djalil Azminah Azminah Bambang Wispriyono Bustamam, Alhadi Cahaya Azzahra Rahmadhani Chun Wu Claus, Matheus Prayoga Daryono Hadi Tjahjono Donna M. Ariestanti Donny Risnanda Herdien Dylan James Brunt Effionora Anwar Erlina, Linda Firdayani Firdayani Gilbert Fleischer Hariyanti Hariyanti Haviani Rizka Nurcahyaningtyas Hayun Hayun Hayun Hayun Hayun Herman Suryadi Hertono, Gatot Fatwanto Heru Suhartanto Ida Usman Illahi, Adha Dastu Joko Tri Wibowo, Joko Tri Joshita Djajadisastra Joshita Djajadisastra, Joshita Kusmadi Kurmardi Laila Fitria LARASATI, ANNISA LAZUARDI Leonardus Broto Sugeng Kardono Maksum Radji Malik Malik, Malik Masteria Yunovilsa Putra Maulana, Irvan Mohamad Kashuri Muhammad Hanafi Muhammad Sulaiman Zubair Munaya Azizah Nadhifatul Aslikah Nur Hasanah Nurfachtiyani, Anandayu Nursanti Nursanti Nursanti Nursanti Putra, Masteria Yunovilsa Rani Sauriasari, Rani Retnosari Andrajati Richa Mardianingrum Rizna Triana Dewi Ruslin Ruslin Ruswanto, Ruswanto Sanang Nur Safitri Septia Nurmala Setiajid, Muhammad Aditya Setiajid, Muhammad Aditya Setyanto Tri Wahyudi Silvia Surini Siwi, Inas Priasti Sutriyo Sutriyo, Sutriyo Teni Ernawati Wening Lestari Yohanes Gultom Yona Harianti Putri YUDI SRIFIANA