QUERCETIN DERIVATIVES DOCKING BASED ON STUDY OF FLAVONOIDS INTERACTION TO CYCLOOXYGENASE-2
Due to their ability to inhibit cyclooxygenase-2 (COX-2), certain flavonoids show anti-inflammatory effects. Quercetin is a flavonoid suitable to be chosen as the lead compound for development of safe anti-inflammatory agent, because in addition to its anti-inflammatory effect, quercetin shows also...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Universitas Gadjah Mada
2010-06-01
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| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21545 |
| _version_ | 1818727349161558016 |
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| author | Rahmana Emran Kartasasmita Rina Herowati Nuraini Harmastuti Tutus Gusdinar |
| author_facet | Rahmana Emran Kartasasmita Rina Herowati Nuraini Harmastuti Tutus Gusdinar |
| author_sort | Rahmana Emran Kartasasmita |
| collection | DOAJ |
| description | Due to their ability to inhibit cyclooxygenase-2 (COX-2), certain flavonoids show anti-inflammatory effects. Quercetin is a flavonoid suitable to be chosen as the lead compound for development of safe anti-inflammatory agent, because in addition to its anti-inflammatory effect, quercetin shows also protective effect in gastrointestinal track. The objective of this research is to study the binding modes of certain flavonoids and predict the quercetin derivatives inhibiton activity on COX-2 by means of docking method using ArgusLab 4.0.1 software. Some flavonoids (7-hydroxyflavone, apigenin, galangin, kaempferol, quercetin, naringenin and daidzein) and quercetin derivatives were used as ligands for docking study. The COX-2 structure was obtained from Brookhaven protein databank. After assigning hydrogen atoms and charges, computational docking was performed. The docking results were evaluated based on the binding energy and hydrogen bonding of the ligands on binding site of COX-2. A curve constructed by plotting binding energy versus logarithm of IC50 of flavonoids shows a good correlation with a regression equation of log IC50 = 0.8069 ΔGbind + 9.4456 (r = 0.9226; P |
| first_indexed | 2024-12-17T22:12:41Z |
| format | Article |
| id | doaj.art-933847b23a1040b8bcf1f91b846417ef |
| institution | Directory Open Access Journal |
| issn | 1411-9420 2460-1578 |
| language | English |
| last_indexed | 2024-12-17T22:12:41Z |
| publishDate | 2010-06-01 |
| publisher | Department of Chemistry, Universitas Gadjah Mada |
| record_format | Article |
| series | Indonesian Journal of Chemistry |
| spelling | doaj.art-933847b23a1040b8bcf1f91b846417ef2022-12-21T21:30:42ZengDepartment of Chemistry, Universitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782010-06-019229730210.22146/ijc.2154514643QUERCETIN DERIVATIVES DOCKING BASED ON STUDY OF FLAVONOIDS INTERACTION TO CYCLOOXYGENASE-2Rahmana Emran Kartasasmita0Rina Herowati1Nuraini Harmastuti2Tutus Gusdinar3School of Pharmacy, Bandung Institute of Technology, Jl. Ganesha 10 Bandung 40132School of Pharmacy, Bandung Institute of Technology, Jl. Ganesha 10 Bandung 40132Faculty of Pharmacy, Setia Budi University, Jl. Letjen Sutoyo Solo 57127School of Pharmacy, Bandung Institute of Technology, Jl. Ganesha 10 Bandung 40132Due to their ability to inhibit cyclooxygenase-2 (COX-2), certain flavonoids show anti-inflammatory effects. Quercetin is a flavonoid suitable to be chosen as the lead compound for development of safe anti-inflammatory agent, because in addition to its anti-inflammatory effect, quercetin shows also protective effect in gastrointestinal track. The objective of this research is to study the binding modes of certain flavonoids and predict the quercetin derivatives inhibiton activity on COX-2 by means of docking method using ArgusLab 4.0.1 software. Some flavonoids (7-hydroxyflavone, apigenin, galangin, kaempferol, quercetin, naringenin and daidzein) and quercetin derivatives were used as ligands for docking study. The COX-2 structure was obtained from Brookhaven protein databank. After assigning hydrogen atoms and charges, computational docking was performed. The docking results were evaluated based on the binding energy and hydrogen bonding of the ligands on binding site of COX-2. A curve constructed by plotting binding energy versus logarithm of IC50 of flavonoids shows a good correlation with a regression equation of log IC50 = 0.8069 ΔGbind + 9.4456 (r = 0.9226; Phttps://jurnal.ugm.ac.id/ijc/article/view/21545 |
| spellingShingle | Rahmana Emran Kartasasmita Rina Herowati Nuraini Harmastuti Tutus Gusdinar QUERCETIN DERIVATIVES DOCKING BASED ON STUDY OF FLAVONOIDS INTERACTION TO CYCLOOXYGENASE-2 Indonesian Journal of Chemistry |
| title | QUERCETIN DERIVATIVES DOCKING BASED ON STUDY OF FLAVONOIDS INTERACTION TO CYCLOOXYGENASE-2 |
| title_full | QUERCETIN DERIVATIVES DOCKING BASED ON STUDY OF FLAVONOIDS INTERACTION TO CYCLOOXYGENASE-2 |
| title_fullStr | QUERCETIN DERIVATIVES DOCKING BASED ON STUDY OF FLAVONOIDS INTERACTION TO CYCLOOXYGENASE-2 |
| title_full_unstemmed | QUERCETIN DERIVATIVES DOCKING BASED ON STUDY OF FLAVONOIDS INTERACTION TO CYCLOOXYGENASE-2 |
| title_short | QUERCETIN DERIVATIVES DOCKING BASED ON STUDY OF FLAVONOIDS INTERACTION TO CYCLOOXYGENASE-2 |
| title_sort | quercetin derivatives docking based on study of flavonoids interaction to cyclooxygenase 2 |
| url | https://jurnal.ugm.ac.id/ijc/article/view/21545 |
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