Analisis In Silico Inhibisi Molekuler Neuraminidase Influenza dengan Senyawa Aktif Hasil Fermentasi dari Campuran Madu Hutan dan Bawang Putih

Abstract

Neuraminidase merupakan struktur enzim membran pada influenza yang membantu menginfeksi sel inang. Neuraminidase diduga dapat diinhibisi oleh fermentasi madu hutan dan bawang putih. Penelitian ini bertujuan menentukan senyawa bioaktif fermentasi madu dan bawang putih dengan analisis Liquid Chromatography Mass Spectrometry (LC-MS) dan mengidentifikasi interaksi inhibisi molekuler senyawa bioaktif terhadap neuraminidase melalui molecular docking. Madu hutan dan bawang putih difermentasi selama 31 hari, diekstraksi dengan etanol 70%, dianalisis dengan LC-MS, dan dianalisis secara in silico dengan parameter Lipinski Rules of 5, ADMET, dan prediksi bioaktivitasnya terhadap influenza. Diperoleh 36 senyawa dari analisis LC-MS, dengan senyawa 5-(diaminomethylideneamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarb onylamino]pentanoic acid; 4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl) amino]-4-oxobutanoic acid; dan Trimethylenglykol-digalloat memiliki kemampuan inhibisi terbaik terhadap neuraminidase

Neuraminidase is a membrane enzyme structure of influenza that facilitates infection of the host cell. It is suspected that neuraminidase can be inhibited by the fermentation of forest honey and garlic. This study aimed to determine the bioactive compounds present in fermented forest honey and garlic using Liquid Chromatography–Mass Spectrometry (LC-MS) analysis and to identify molecular inhibition interactions between the bioactive compounds and neuraminidase through in silico molecular docking. Forest honey and garlic were fermented for 31 days, extracted with 70% ethanol, analyzed by LC-MS, and evaluated in silico parameters on Lipinski’s Rule of 5, ADMET, and bioactivity prediction against influenza. A total of 36 compounds were identified by LC-MS analysis, including 5-(diaminomethylideneamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxyca rbonylamino]pentanoic acid; 4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo [1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid; and Trimethyleneglycol-digalloate demonstrated the best inhibitory potential against neuraminidase.