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All Journal Indonesian Journal of Global Health research Medfarm: Jurnal Farmasi dan Kesehatan
Addawiyyah, Muniroh
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Chemistry Education Health Professions Languange, Linguistic, Communication & Media Medicine & Pharmacology Nursing Public Health

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UJI IN SILICO TOKSISITAS SENYAWA DERIVAT FLAVONOID BESERTA MODIFIKASI SENYAWA BARU Listyani, Tiara Ajeng; Addawiyyah, Muniroh; Raharjo, Danang
MEDFARM: Jurnal Farmasi dan Kesehatan Vol 13 No 2 (2024): Medfarm: Jurnal Farmasi dan Kesehatan
Publisher : LPPM Akafarma Sunan Giri Ponorogo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.48191/medfarm.v13i2.336

Abstract

Obat yang menggunakan bahan alam sebagai bahan baku harus dilakukan uji terhadap efek toksisitas dari senyawa yang terkandung, sehingga dapat digunakan menjadi sediaan oral yang memenuhi persyaratan keamanan. Penelitian ini bertujuan untuk mengetahui aktivitas toksisitas pada senyawa derivat flavonoid dan rancangan senyawa baru yang memiliki prediksi profil toksisitas lebih baik. Penelitian ini menggunakan metode in silico yaitu software Toxtree dengan parameter yang digunakan yaitu carcinogenicity (genetox and nongenotox) and mutagenicity rule base by ISS, cramer rules dan in vitro mutagenicity (Ames test) alert by ISS. Hasil prediksi toksisitas senyawa derivat flavonoid bersifat high III, bersifat karsinogen mutagen pada senyawa luteolin, luteolin 7 glukosidase dan rutin, tetapi senyawa afzelechin, epicatechin, epicatechin 3 gallat, quersetin tidak bersifat karsinogen mutagen. Hasil modifikasi senyawa baru luteolin 7 glukosidase dapat menurunkan toksisitas berupa termasuk kategori kelas II, tidak bersifat karsinogen dan mutagen. Kata kunci : Derivat flavonoid, In silico, Toksisitas, Toxtree, Modifikasi senyawa.
Docking and Structural Modification of Flavonoid Derivative Compounds as Cycloxygenas-2 Enzyme Inhibitors Listyani, Tiara Ajeng; Addawiyyah, Muniroh; Raharjo, Danang; Chyang, Pang Jyh
Indonesian Journal of Global Health Research Vol 7 No 1 (2025): Indonesian Journal of Global Health Research
Publisher : GLOBAL HEALTH SCIENCE GROUP

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37287/ijghr.v7i1.4041

Abstract

Seven flavonoid compounds have the activity of inhibiting the cyclooxygenase-2 (COX-2) enzyme, thus providing an anti-inflammatory effect. Molecular docking analysis is needed to determine the binding interaction between flavonoid compounds and the cyclooxygenase-2 (COX-2) enzyme. Objective: This study aims to determine the interaction of flavonoid compounds with the cyclooxygenase-2 (COX-2) enzyme along with the modification of the flavonoid compound structure to increase the binding energy to the cyclooxygenase-2 (COX-2) enzyme. Method: Flavonoid derivative compounds were geometry optimized using VegaZZ software, then target preparation, ligand preparation, docking method validation, and docking analysis were carried out to obtain the interaction between flavonoid compounds and the cyclooxygenase-2 (COX-2) enzyme which is expressed as ∆G and interaction patterns, which include hydrogen bonds, amino acids and functional groups involved, using the program using PyRx-Python 0.8 - AutoDock Vina. Results: The interaction pattern of seven flavonoid derivative compounds with COX-2 enzyme showed hydrogen bonds with amino acids ARG 121, ILE 113, LEU 93, VAL 117. The interaction is similar to the interaction of protoporphrin ix containing co which is the original ligand of the target protein. There is no relationship between the inhibitory activity of flavonoid derivatives and the free energy value of binding (∆G). Modification of the new compound luteolin 7 glucosidase has a better amino acid interaction pattern, namely PRO 155, 154, ARG 44, TYR 131, LEU 153. Conclusions: The binding profile of flavonoid derivatives has the potential to be a candidate for oral cyclooxygenase-2 (COX-2) inhibitor compounds as an anti-inflammatory.
Co-Authors Chyang, Pang Jyh Danang Raharjo Listyani, Tiara Ajeng