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All Journal Biofaal Journal Indonesian Biodiversity Journal Indonesian Biodiversity Journal
Taihuttu, Monalisa Pertiwi Jeriska
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Earth & Planetary Sciences Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience Public Health Veterinary

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BIOAKTIF ALAMI DARI TAPAK DARA (Catharanthus roseus) TERHADAP PENYAKIT HIPERTENSI DENGAN PENDEKATAN DASAR PENELITIAN IN SILICO Taihuttu, Monalisa Pertiwi Jeriska; Watung, Fernando A; Lathif, Yudrik
Biofaal Journal Vol 5 No 2 (2024): Biofaal Journal
Publisher : Pattimura University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30598/biofaal.v5i2pp116-122

Abstract

Ajmalicine is a natural secondary metabolite compound found in the Catharanthus roseus plant, which has potential as an antihypertensive agent. Docking simulations were used to explore the molecular interactions between Ajmalicine and its identified target protein, the Alpha-2A adrenergic receptor, using three servers: PharmMapper, SwissTargetPrediction, and SuperPred. The analysis was supported by software such as PyMOL and LigPlus, Discovery Studio 2016 Client, and PyRx 0.8. The results showed that Ajmalicine interacts with the target protein, and this interaction was compared with a control compound, Clonidine, a chemical already used as an antihypertensive drug. The findings revealed that Ajmalicine binds to the same site on the target protein as Clonidine.
Analysis Of The Potential Of Natural Sterol Compounds From Tin (Ficus carica) Leaves as Anti-Hypercholesterolemia with In Silico Tests Taihuttu, Monalisa Pertiwi Jeriska; Manurung, Brian Saputra; Simal, Rufiati; Watung, Fernando A.
Indonesian Biodiversity Journal Vol. 6 No. 1 (2025): April 2025 (In Progress)
Publisher : Universitas Negeri Manado

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.53682/ibj.v6i1.11961

Abstract

This study aims to determine the potential of natural sterol compounds from Tin (Ficus carica) leaves as anticholesterolemic using in silico test. This study employed an in silico approach using molecular docking methods to evaluate the potential of sterol compounds as anti-hypercholesterolemic agents, in comparison to other references compounds. Data processing and interpretation were conducted using molecular databases for both ligands and target proteins. The analysis utilized several computational tools, including PyRx 0.8, PyMOL, LigPlus, and Discovery Studio 2016 Client. The compounds used in this research  were sterol, fluvastatin and simvastatin (as control), with HMG CoA reductase as the target protein. The results showed that the highest binding affinity value was fluvastatin which is -8.3 kcal/mol. Sterol compounds are compounds with lower binding affinity which is -7.7 kcal/mol. From the visualization results, it is known that the binding distance between sterol compounds with target proteins (HMG CoA reductase) is between 2.69 to 5.49 Å, and the binding distance between simvastatin compounds with target proteins (HMG CoA reductase) is between 2.76 to 5.36 Å, and the binding distance between fluvastatin compounds with target proteins (HMG CoA reductase) is between 1.95 to 5.26 Armstrong. While based on the comparison of the binding side of strerol, simvastatin and fluvastatin, it is known that the three compounds have the same site because they bind to the same amino acid residues, namely ARG (B: 515), TYR (A: 533), TYR (B: 533), TYR (B: 517), PRO (A: 511). The results of this research indicate that the natural sterol compounds found in Tin (Ficus carica) leaves have potential as anti-hypercholesterolemic agents, based on reverse docking analysis. These sterol compounds bind to the same active site as the control drugs, simvastatin and fluvastatin, and exhibit comparable binding affinity values
Analysis Of The Potential Of Natural Sterol Compounds From Tin (Ficus carica) Leaves as Anti-Hypercholesterolemia with In Silico Tests Taihuttu, Monalisa Pertiwi Jeriska; Manurung, Brian Saputra; Simal, Rufiati; Watung, Fernando A.
Indonesian Biodiversity Journal Vol. 6 No. 1 (2025): April 2025 (In Progress)
Publisher : Universitas Negeri Manado

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.53682/ibj.v6i1.11961

Abstract

This study aims to determine the potential of natural sterol compounds from Tin (Ficus carica) leaves as anticholesterolemic using in silico test. This study employed an in silico approach using molecular docking methods to evaluate the potential of sterol compounds as anti-hypercholesterolemic agents, in comparison to other references compounds. Data processing and interpretation were conducted using molecular databases for both ligands and target proteins. The analysis utilized several computational tools, including PyRx 0.8, PyMOL, LigPlus, and Discovery Studio 2016 Client. The compounds used in this research  were sterol, fluvastatin and simvastatin (as control), with HMG CoA reductase as the target protein. The results showed that the highest binding affinity value was fluvastatin which is -8.3 kcal/mol. Sterol compounds are compounds with lower binding affinity which is -7.7 kcal/mol. From the visualization results, it is known that the binding distance between sterol compounds with target proteins (HMG CoA reductase) is between 2.69 to 5.49 Å, and the binding distance between simvastatin compounds with target proteins (HMG CoA reductase) is between 2.76 to 5.36 Å, and the binding distance between fluvastatin compounds with target proteins (HMG CoA reductase) is between 1.95 to 5.26 Armstrong. While based on the comparison of the binding side of strerol, simvastatin and fluvastatin, it is known that the three compounds have the same site because they bind to the same amino acid residues, namely ARG (B: 515), TYR (A: 533), TYR (B: 533), TYR (B: 517), PRO (A: 511). The results of this research indicate that the natural sterol compounds found in Tin (Ficus carica) leaves have potential as anti-hypercholesterolemic agents, based on reverse docking analysis. These sterol compounds bind to the same active site as the control drugs, simvastatin and fluvastatin, and exhibit comparable binding affinity values
Co-Authors Fernando Andre Watung Lathif, Yudrik Manurung, Brian Saputra Simal, Rufiati Watung, Fernando A.