Forests contain nearly all of the natural resources required by humans. Apart from food, the community makes use of forest products for medicinal purposes. Betel (Piper betle L.) is one of the numerous forest plants that thrive in the forests of North Sulawesi. The leaves and fruits are used by indigenous people as anti-inflammatory medications, deodorizing body odors, and for maintaining health. Natural medicine has recently been included in clinical trials as immunomodulators in COVID-19 patients. This study aimed to identify novel immunomodulatory compounds derived from betel leaf for the treatment of COVID-19 symptoms, particularly proinflammatory cytokines (tumor necrosis factor-alpha, interleukin-1beta, interleukin-6, and nuclear factor kappa B). These cytokines are critical in modulating immune responses. Bioactive compounds from betel leaves were extracted and identified using gas chromatography-mass spectrometry. These compounds were used as ligands for PyRx-based molecular docking. The admetSAR and SwissADME were used to predict ADMET (absorption, distribution, metabolism, excretion, and toxicity) and Lipinski's rule of five parameters of the studied compounds. This study discovered that 17 compounds exhibited higher binding energy than the control immunomodulatory agents (β-glucan and thiopurine). Only one of the compounds violated Lipinski's rule of five. ADMET predictions indicated that the compounds possess favorable and safe pharmacokinetic properties, making them suitable for development as drug candidates. The research findings suggest that bioactive compounds derived from betel leaf may prove beneficial in the treatment of COVID-19, particularly in the context of cytokine storms.
<p>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.</p><p>Keywords: bioactive compounds, medicinal plants, molecular docking, pharmacological properties</p><p> </p><p><strong>Abstrak</strong></p><p>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.</p><p>Kata kunci : penambatan molekuler, senyawa bioaktif, sifat farmakologi, tanaman obat</p><p> </p>
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