UNRAVELING ANTI-DIABETIC AND PHARMACOLOGICAL PROPERTIES OF GREEN GEDI, LEILEM, AND SESEWANUA USING A PHARMACOINFORMATICS APPROACH

Billy Johnson Kepel, Fatimawali Fatimawali, Trina Ekawati Tallei, Marko Jeremia Kalalo

Abstract


Diabetes mellitus is characterized by a deficiency in insulin secretion, insulin action, or both, resulting in a chronic hyperglycemic condition. Recent studies showed that bioactive compounds from plants possess great anti-diabetic activity with less unfavorable side effects. Therefore, our study aims to evaluate several bioactive compounds from Green Gedi, Leilem, and Sesewanua against alpha-amylase and aldose reductase using a molecular docking approach and to assess their pharmacological properties. We used GC-MS to identify bioactive compounds from three species of Indonesian medicinal plants. Identified bioactive compounds along with bioactive compounds from the literature search were used as ligands targeting alpha-amylase and aldose reductase as protein targets using PyRx. The pharmacological evaluations were performed with SwissADME, ADMETlab, and PASS online. We found that ligands used in this study vary in pharmacological properties and had binding energy ranging from -3.7 kcal/mol to -10.8 kcal/mol and -4.5 kJ/mol to -11.3 kJ/mol against alpha-amylase and aldose reductase, respectively. To conclude, bioactive compounds in these plants have great anti-diabetic potential due to their pharmacological properties, binding energy, and interactions against alpha-amylase and aldose reductase.

Keywords: bioactive compounds, medicinal plants, molecular docking, pharmacological properties

 

Abstrak

Diabetes melitus dicirikan dengan kurangnya sekresi maupun kerja hormon insulin yang menyebabkan kondisi hiperglikemik kronis. Penelitian terdahulu menunjukkan potensi dari senyawa bioaktif dari tanaman yang memiliki aktivitas antidiates dengan tingkat efek samping yang rendah. Penelitian ini bertujuan untuk mengevaluasi beberapa senyawa bioaktif dari Gedi Hijau, Leilem, and Sesewanua terhadap alfa amilase dan aldos reductase menggunakan penambatan molekuler dan mengukur sifat farmakologinya. GC-MS digunakan untuk mengidentifikasi senyawa bioaktif dari beberapa tanaman Indonesia. Penelusuran literatur juga dilakukan untuk mengidentifikasi senyawa bioaktif yang berpotensi sebagai antidiabetes. Senyawa bioaktif yang teridentifikasi digunakan sebagai ligan dengan menargetkan alfa amilase dan aldos reduktase sebagai protein target dengan menggunakan PyRx. Evaluasi sifat farmakologi dilakukan dengan menggunakan SwissADME, ADMETlab, dan PASS online. Senyawa-senyawa bioaktif yang teridentifikasi menunjukkan sifat farmakologi yang bervariasi dan memiliki energi ikatan terhadap alfa amilase sebesar -3.7 kcal/mol sampai -10.8 kcal/mol dan terhadap aldos reduktase sebesar -4.5 kJ/mol sampai -11.3 kJ/mol. Senyawa bioaktif dari tanaman tersebut menunjukkan potensi antidiabetes yang baik berdasarkan sifat farmakologi, energi ikatan dan interaksi terhadap alfa amilase dan aldos reduktase.

Kata kunci : penambatan molekuler, senyawa bioaktif, sifat farmakologi, tanaman obat

 


Keywords


bioactive compounds, medicinal plants, molecular docking, pharmacological properties

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DOI: http://dx.doi.org/10.21082/jlittri.v28n1.2022.21-34

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