In Silico Study of Vacuolin-1 as an Inhibitor of HSP27 for Precancerous Treatment of Breast Cancer

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.

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In silico study: Potential prediction of Curcuma longa and Cymbopogon citratus essential oil as Lipoxygenase inhibitor

JSMARTech ◽

10.21776/ub.jsmartech.2021.002.02.75 ◽

2021 ◽

Vol 2 (2) ◽

pp. 075-080

Author(s):

Yohanes Bare ◽

◽

Lilin Indahsari ◽

Dewi Sari ◽

Theopilus Watuguly ◽

...

Keyword(s):

Essential Oil ◽

Curcuma Longa ◽

Chemical Compounds ◽

Amino Acid Residues ◽

Cymbopogon Citratus ◽

Lipoxygenase Inhibitor ◽

Discovery Studio ◽

Pubchem Database ◽

In Silico Study ◽

Body Response

Abstract: Inflammation is the human body response by the injure as a results the inflammation will release LOX. To curve the conditions we use the bioactive from the nature are essential oil from Curcuma longa and Cymbopogon citratus because has a potential has pharmacologist activity. The purpose of this research to investigate the role essential oil from Curcuma longa and Cymbopogon citratus through LOX gene. Several chemical substances, including 3,7-dimethyl-1,3,6-octatriene, camphor, eugenol, curzerene and isoborneol were retrivied from PubChem database. The PyRx 0.8 was used to minimize and convert the sdf file to pdb format file of ligands. Those compounds were predicted their interaction using STITCH online server. Ligands and protein were docked by HEX Cuda 8.0.0 program, 3D and 2D views were evaluated using Discovery studio ver.19.0.0 and LigPlot+ ver 2.2, respectively. We found fourteen amino acid residues from LOX which bound the chemical compounds. Those interaction was supported by hydrogen bond with variety energy binding. To sum up, the essential oil from Curcuma longa and Cymbopogon citratus has a potential function as inhibitor LOX by inhibiting fourteen active side of the LOX gene.

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In silico study: Potential prediction of Curcuma longa and Cymbopogon citratus essential oil as Lipoxygenase inhibitor

JSMARTech ◽

10.21776/ub.jsmartech.2021.002.02.81 ◽

2021 ◽

Vol 2 (2) ◽

pp. 081-086

Author(s):

Yohanes Bare ◽

◽

Lilin Indahsari ◽

Dewi Sari ◽

Theopilus Watuguly ◽

...

Keyword(s):

Essential Oil ◽

Curcuma Longa ◽

Chemical Compounds ◽

Amino Acid Residues ◽

Cymbopogon Citratus ◽

Lipoxygenase Inhibitor ◽

Discovery Studio ◽

Pubchem Database ◽

In Silico Study ◽

Body Response

Inflammation is the human body response by the injure as a results the inflammation will release LOX. To curve the conditions we use the bioactive from the nature are essential oil from Curcuma longa and Cymbopogon citratus because has a potential has pharmacologist activity. The purpose of this research to investigate the role essential oil from Curcuma longa and Cymbopogon citratus through LOX gene. Several chemical substances, including 3,7-dimethyl-1,3,6-octatriene, camphor, eugenol, curzerene and isoborneol were retrivied from PubChem database. The PyRx 0.8 was used to minimize and convert the sdf file to pdb format file of ligands. Those compounds were predicted their interaction using STITCH online server. Ligands and protein were docked by HEX Cuda 8.0.0 program, 3D and 2D views were evaluated using Discovery studio ver.19.0.0 and LigPlot+ ver 2.2, respectively. We found fourteen amino acid residues from LOX which bound the chemical compounds. Those interaction was supported by hydrogen bond with variety energy binding. To sum up, the essential oil from Curcuma longa and Cymbopogon citratus has a potential function as inhibitor LOX by inhibiting fourteen active side of the LOX gene.

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The Potential of Acetylfuran and Furfural from Tamarindus indica as Lipoxygenase Inhibitor: In Silico Study

JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA ◽

10.20473/jfiki.v8i22021.139-142 ◽

2021 ◽

Vol 8 (2) ◽

pp. 139

Author(s):

Apriani Herni Rophi ◽

Yohanes Bare ◽

Dewi Ratih Tirto Sari

Keyword(s):

Arachidonic Acid ◽

Amino Acid ◽

Protein Interactions ◽

Amino Acid Residues ◽

Tamarindus Indica ◽

Lipoxygenase Inhibitor ◽

Discovery Studio ◽

Pubchem Database ◽

In Silico Study ◽

Action Methods

Background: Tamarindus indica is a type of plant sub-family Caesalpinioideae, which is predicted to have anti-inflammatory properties. When inflammation occurs, arachidonic acid will undergo metabolism, the LOX pathway will release 5-lipoxygenase (5-LOX). Objective: This study aimed to analyze the potential of acetylfuran and furfural compounds on LOX action. Methods: The compound Acetylfuran (CID 14505), Furfural (CID 7362) were downloaded from the PubChem database. The 5-LOX protein was obtained from PDB (6N2W), preparation by removing ligands and molecules that bind to Discovery Studio V19.1.0.18287. Compound and protein interactions have interacted with the Vina autodock software integrated into the PyRX software and analyzed by Discovery Studio V19.1.0.18287. Results: The results showed that the content of Acetylfuran and Furfural compounds in Tamarindus indica is predicted to have the potential as an inhibitor of the LOX gene on different amino acid residues, namely 3 amino acid residues and 4 amino acid residues, respectively and produce binding energy. In addition, van der Waals forces, hydrogen and hydrophobic bonds were found, giving the strength of the bonds formed. Conclusion: Bioactive acetylfuran and furfural have the potential as a drug to curve inflammation in the human body.

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