นโยบายงานวิจัย /จรรยาบรรณนักวิจัย /ระดับคุณภาพบทความวิจัยตีพิมพ์ /ระดับคุณภาพผลงานวิชาการ /แหล่งทุน /ดาวน์โหลด /ฐานข้อมูลวิจัย /วิเคราะห์-สังเคราะห์งานวิจัย /ลิขสิทธิ์ /ข่าว


STRUCTURE BASED INHIBITOR DESIGN OF NOVEL ANTI-TUBERCULOSIS AGENTS OF 4-AMINOQUINOLINE DERIVATIVES IN DNA GYRASE B SUBUNIT (GyrB) USING MOLECULAR DOCKING STUDY  (Poster and Proceeding)


Author

-

Naruedon Phusi,1 Chayanin Hanwarinroj,1 Kampanart Chayaras,1 Pharit Kamsri,2 Auradee Punkvang,2 Patchareenart Saparpakorn, 3 Supa Hannongbua,3 Khomson Suttisintong, 4 Nitima Suttipanta,5 Ryosuke Takeda,6 Ittettsu Kobayashi,6 Noriyuki Kurita,6 and Pornpan Pungpo1,* 


Journal

- The 42nd Congress on Science and Technology of Thailand (STT 42)

Volume

- 42

Year

- 2016

Publication type

-

Page list

- 258-262

Abstract

   

Mycobacterial DNA gyrase B subunit has been identified to be one of the potentially underexploited drug targets in the field of anti-tuberculosis drug discovery. This research, molecular docking calculations using Autodock 4.2 program was used to study the binding interactions between 4-aminoquinoline derivatives and DNA gyrase B subunit. The obtained results showed that the molecular docking calculation was reliable to predict the binding mode and binding interactions with RMSD of 0.84 angstrom. The crucial interactions of 4-aminoquinoline derivatives in the binding pocket are hydrogen bond interaction between methoxyl (-OCH3) at R substituent with Val13 and Ile115 of DNA gyrase B subunit, hydroxyl at R1 substituent with Glu20. Two hydrogen bond interactions could be formed between carbonyl oxygen of carboxylic functional on quinoline with Ile48 and Thr113. Moreover, R, R1, X and Y substituents were benefit to hydrophobic interactions leading to increasing of DNA gyrase B subunit inhibitory activity. Therefore, molecular docking aids to a better understand the structural basis of 4-aminoquinoline derivatives to rational design more potent DNA gyrase B subunit inhibitors as potential anti-tuberculosis agents