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All Journal JSMARTech : Journal of Smart Bioprospecting and Technology
Pertiwi, Kadita Octavia
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Biochemistry, Genetics & Molecular Biology Chemistry Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

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IN-SILICO ANALYSIS OF METHOXYL PECTIN COMPOUNDS FROM BANANA PEELS AS HMG-COA REDUCTASE INHIBITOR COMPLEXES Tapiory, Adelia Adrianne; Pertiwi, Kadita Octavia; Fadilla, Khalisa; Reyhanditya, Davy; Fatchiyah, Fatchiyah
JSMARTech: Journal of Smart Bioprospecting and Technology Vol 1, No 2 (2020)
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (360.419 KB) | DOI: 10.21776/ub.jsmartech.2020.001.02.5

Abstract

Cardiovascular disease (CVD) is one of the most important health problems that emerge in the last decade. The major factor of the disease is by the high level of cholesterol in blood. Several ways can be used to reduce the amount of cholesterol in blood, as using HMGR treatment. This enzyme acts as catalyst in the initial step and limits the cholesterol biosynthesis. Pectin is a polysaccharide compound that used as an agent to reduce the total cholesterol in bloods. In this research, we aim to analyze the function of methoxyl pectin in inhibiting excessive cholesterols in blood by binding with the HMGR. The method we used in this research, first step searching data mining from database and preparation of protein and ligands using discovery studio. Molecular docking analyzed via HEX software. The result of molecular docking is visualized using discovery studio to analyze the energy binding level, also the bonds that formed and the impact that comes from the bonds. The results show that HMGR binding energy for native ligand (HMGCoA) as control ligand was -450,2 kJ/mol, methoxyl pectin was -177,3 kJ/mol and atorvastatin, a group of drugs commonly used for CVD treatment was -386,6 kJ/mol. HMGR binds to HMGCoA with 7 hydrogen bonds and a hydrophobic bond. Methoxyl pectin binds to HMGR with residue Glu700 and His625. Atorvastatin binds to HMGR with residue Lys633 and Leu634. It is known that native ligands bind to HMGR when cholesterol goes down. Based on research, methoxyl pectin bond with HMGR is the same as the HMGCoA native ligand with HMGR, namely His635. This shows that methoxyl pectin is predicted to inhibit HMGR and resulting LDL cholesterol decrease. Methoxyl pectin is indicated to be an alternative drug for cardiovascular disease considering that atorvastatin has several side effects. While methoxyl pectin, which is derived from natural ingredients with minimum side effect.
In Silico Study of Vacuolin-1 as an Inhibitor of HSP27 for Precancerous Treatment of Breast Cancer Agustin, Diah Eka; Ulfah, Mumtaz Nabila; Aisyah, Siti Nur; Arumsari, Pamuji Lestari; Pertiwi, Kadita Octavia; Fatchiyah, Fatchiyah
JSMARTech: Journal of Smart Bioprospecting and Technology Vol 2, No 3 (2021)
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jsmartech.2021.002.03.107

Abstract

Breast cancer has a great chance of being cured if it is diagnosed and treated properly in its early stage. The pre-cancer stage is an early stage of cancer development characterized by the overexpression of HSP27. Therefore, HSP27 can be a therapeutic target of cancer. This study aims to analyze whether vacuolin-1, a small drug compound known for its ability to inhibit metastasis, can inhibit HSP27 to prevent precancerous development in breast cancer, as well as its ADME and biosafety aspects. Protein & ligand structures were obtained from RCSB PDB and PubChem database. Preparation was performed with Discovery Studio and PyRx. Drug-likeness/ADME analysis was performed in Swiss-ADME web server. Biosafety analysis was performed in MetaTox web server. Molecular docking was performed using PyRx. The visualization of docking results was performed using Discovery Studio. The docking result between vacuolin-1 and HSP27 showed that vacuolin-1 can act as an HSP27 inhibitor by interacting with S78 residue of HSP27 and blocking its phosphorylation as well as depolymerization process. The drug-likeness characterization result of this compound showed that vacuolin-1 violates one of the four Lipinski's Rule of Five. Biosafety analysis showed that vacuolin-1 has a low toxicity level with an estimated LD50 around 13,016.65 mg/kg.
Co-Authors Agustin, Diah Eka Arumsari, Pamuji Lestari Fadilla, Khalisa Fatchiyah Fatchiyah Reyhanditya, Davy Siti Nur Aisyah Tapiory, Adelia Adrianne Ulfah, Mumtaz Nabila