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All Journal Pharmaciana: Jurnal Kefarmasian Indonesia Natural Research Pharmaceutical Journal (INRPJ)
Bintang, Muhamad Ilham
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Biochemistry, Genetics & Molecular Biology Chemistry Immunology & microbiology Medicine & Pharmacology

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In silico study of Sambiloto (Andrographis paniculata) compounds from GC-MS and LC-MS/MS as alpha-glucosidase and DPP-4 enzyme inhibitor Kusriani, Herni; Purwaniati, Purwaniati; Bintang, Muhamad Ilham
Pharmaciana Vol. 14 No. 3 (2024): Pharmaciana
Publisher : Universitas Ahmad Dahlan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12928/pharmaciana.v14i3.26643

Abstract

Diabetes mellitus is a group of metabolic diseases characterized by hyperglycemia, impaired insulin secretion, and insulin action. To overcome this disease, some people treat it with natural ingredients. Sambiloto (Andrographis paniculata) is reported to have a wide range of pharmacological activities, one of which is anti-diabetic. Sambiloto showed activity in lowering blood glucose which has the potential as an antidiabetic. Computational methods, such as molecular docking, can increase the effectiveness and reduce the cost of searching for new active compounds. The purpose of this study was to determine the component compounds contained in the ethanol extract of Sambiloto and obtain the potential compounds to inhibit the alpha-glucosidase and DPP-4 enzymes as anti-diabetics with molecular docking method. Sambiloto leaves were macerated for 3 x 24 hours using ethanol 96% as a solvent and concentrated with an evaporator. Sambiloto extract was analyzed using LC-MS, and GC-MS. In-silico analysis includes geometry optimization and molecular docking methods. Preparation of the test ligands was carried out by the ChemBioDraw Ultra and ChemBio3D applications, then optimization by Gaussian 09 application. The crystal structures of the target proteins used were those with PDB ID 5NN8 for alpha-glucosidase and 2QOE for DPP-4. Molecular docking was performed using Autodock 4.2.3 application. From analysis with LC- MS/MS and GC-MS methods, 18 compounds were identified. Molecular docking was performed on the identified compounds. The results of molecular docking showed that the compound S17 (11-(P- Bromoanilino)-5H-Dibenzo [B,E] [1,4] Diazepine), S1 (andrographolide) and S2 (andrographanin) have the potential to inhibit the activity of alpha-glucosidase enzyme; on the other hand S17 (11-(P-Bromoanilino)-5H-Dibenzo [B,E][1,4]Diazepine) and S5 (andrographolactone) have the potential to inhibit the activity of DPP-4 enzyme. These compounds have the potential to inhibit alpha- glucosidase and DPP-4 enzymes which act as antidiabetics.
EVALUASI TURUNAN PHLOROTANNIN DALAM MAKROALGA COKELAT (Sargassum sp.) UNTUK POTENSI MODULASI HUMAN PPAR-GAMMA SEBAGAI INHIBITOR ANTI-DIABETES: KAJIAN PENAMBATAN MOLEKUL Silviana, Lilis; Bintang, Muhamad Ilham; Andriansyah, Ivan; Dinata, Deden Indra; Asnawi, Aiyi
INDONESIA NATURAL RESEARCH PHARMACEUTICAL JOURNAL Vol 9, No 1 (2024)
Publisher : Fakultas Farmasi Universitas 17 Agustus 1945 Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52447/inrpj.v9i1.7335

Abstract

Diabetes Mellitus merupakan masalah kesehatan global dengan jumlah kasus yang terus meningkat, khususnya Diabetes Mellitus Tipe 2. Salah satu intervensi pengobatannya melalui penghambatan PPAR (Peroxisome proliferator-activated receptor). Di sisi lain, penggunaan akarbosa jangka panjang dapat menyebabkan gangguan pencernaan, hati, dan ginjal. Makroalga cokelat, khususnya Sargassum sp., mengandung senyawa bioaktif florotanin yang berpotensi memberikan manfaat kesehatan, namun turunannya belum dilaporkan. Tujuan penelitian ini untuk menyelidiki potensi afinitas dan interaksi pengikatan senyawa turunan florotann dari makroalga cokelat dengan reseptor Human PPAR-Gamma melalui simulasi penambatan molekul. Prosedur penambatan molekul divalidasi secara cermat dengan melakukan penambatan molekul ulang ligan alami ((2S)-2-Etoksi-3-[4-(2-{4-[(Methylsulfonyl) oxy]Phenyl}Ethoxy)Phenyl]Propanoic Acid) ke dalam enzim situs aktif, menghasilkan nilai Root Mean Square Deviation (RMSD) rendah di bawah 2 Å. Langkah validasi ini memastikan keandalan algoritma penambatan molekul yang dipilih, AutoDock 4.2.6, dan parameternya untuk evaluasi penambatan ligan uji. Simulasi penambatan molekul selanjutnya dilakukan untuk sembilan ligan phlorotannin, mengungkapkan beragam afinitas pengikatan dan profil interaksi. Khususnya, senyawa seperti Dieckol, 7-phloroeckol, Phlorofucofuroeckol A, dan Eckol menunjukkan energi pengikatan yang kuat dan interaksi yang menjanjikan dengan residu utama, yang menunjukkan potensinya sebagai ligan efektif untuk enzim Human PPAR-Gamma. Analisis rinci ikatan hidrogen dan interaksi hidrofobik memberikan gambaran tentang mekanisme molekuler ligan dalam situs pengikatan enzim terutama residu B:Ser 289 dan B:His449, diidentifikasi sebagai kontributor penting dalam interaksi ligan-enzim. Dapat disimpulkan, Dieckol merupakan kandidat senyawa pemandu dari penambatan senyawa turunan florotanin dari makroalga cokelat dan Human PPAR-Gamma.
Co-Authors Aiyi Asnawi Andriansyah, Ivan Deden Indra Dinata, Deden Indra Purwaniati, Purwaniati Silviana, Lilis