| NIM | I1C022023 |
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| Namamhs | LOLIANA RISKI |
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| Judul Artikel | STUDI POTENSI METABOLIT SEKUNDER RIMPANG KUNYIT (Curcuma longa) SEBAGAI AGEN GASTROPROTEKTIF TERHADAP HRH2 SECARA IN SILICO |
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| Abstrak (Bhs. Indonesia) | Tukak peptik salah satunya disebabkan oleh hipersekresi asam lambung dengan protein yang berperan adalah HRH2. Curcuma longa telah digunakan secara empiris dalam berbagai penyakit salah satunya adalah mengobati asam lambung. Penelitian ini bertujuan untuk memprediksi senyawa apa saja dari C.longa yang berpotensi menargetkan HRH2 yang dilihat melalui seleksi ADMET, energi ikatan, RMSD dan RMSF yang dibandingkan dengan kompleks protein-ligan natif. Penelitian eksperimental ini menggunakan seleksi ADMET, molecular docking dan molecular dynamics. Data yang diperoleh berupa energi dan jenis ikatan, dan kestabilan berupa nilai RMSD dan RMSF. Pada penelitian ini, 5-hydroxyl-ar-turmerone merupakan senyawa terbaik dari 206 metabolit sekunder yang terdapat pada C.longa karena lolos seleksi ADMET dengan parameter berupa Lipinski’s rule of five, TPSA, Gastrointestinal (GI) absorption, ESOL Class, Bioavailability score dan human hepatotoxicity. Data molecular docking diperoleh energi ikatan kompleks protein-5-hydroxyl-ar-turmerone -6,7kkal/mol lebih rendah dari kompleks protein-ligan natif yaitu -6,5kkal/mol. Data molecular dynamics diperoleh rata-rata nilai RMSD protein-5-hydroxyl-ar-turmerone sebesar 2,6 Å dan nilai RMSF di bawah 2,5 Å pada setiap residu kunci. 5-hydroxyl-ar-turmerone merupakan senyawa terbaik berdasarkan seleksi ADMET, molecular docking dan molecular dynamics |
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| Abtrak (Bhs. Inggris) | Peptic ulcers are caused, among other things, by hypersecretion of gastric acid, with the protein involved being HRH2. Curcuma longa has been used empirically for various diseases, including treating gastric acid. This study aims to predict which compounds from C. longa have the potential to target HRH2, as determined thru ADMET screening, binding energy, RMSD, and RMSF, compared to the native protein-ligand complex. This experimental study utilizes ADMET screening, molecular docking, and molecular dynamics. The data obtained consisted of energy and bond type, and stability was measured based on RMSD and RMSF values. In this study, 5-hydroxy-ar-turmerone was the best compound out of 206 secondary metabolites found in C. longa because it passed ADMET screening with parameters including Lipinski's rule of five, TPSA, gastrointestinal (GI) absorption, ESOL class, bioavailability score, and human hepatotoxicity. Molecular docking data showed that the binding energy of the protein-5-hydroxy-ar-turmerone complex was -6.7 kcal/mol, which was lower than that of the native protein-ligand complex at -6.5 kcal/mol. Molecular dynamics data showed that the average RMSD value for protein-5-hydroxy-ar-turmerone was 2.6 Å, and the RMSF value was below 2.5 Å for each key residue. 5-hydroxy-ar-turmerone was the best compound based on ADMET screening, molecular docking, and molecular dynamics. |
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| Kata kunci | curcuma longa, HRH2, molecular docking, molecular dynamics |
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| Pembimbing 1 | Dr. Muhamad Salman Fareza, M.Si. |
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| Pembimbing 2 | apt. Nahrul Hasan, M.Si |
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| Pembimbing 3 | |
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| Tahun | 2026 |
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| Jumlah Halaman | 10 |
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| Tgl. Entri | 2026-01-13 15:05:17.977288 |
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