Analysis Of In Silico Phenolic Compounds And Gepoids Of Gotuiatica Leaf (L.) Urban) To The Superoxide Dismutase (SOD) Enzyme As An Antioxidant In Gastric Ulcer Therapy

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Analysis of In Silico Phenolic Compounds and Gepoids of Gotu Kola Leaf (L.) Urban) to the Superoxide Dismutase (SOD) Enzyme as an Antioxidant in Gastric Ulcer Therapy

Introduction

Gastric ulcers are a serious health problem that affects millions of people worldwide, causing significant morbidity and mortality. In Indonesia, gastric ulcers are responsible for around 1,081 deaths, which is approximately 0.08% of total deaths in the country. One of the primary causes of stomach ulcers is oxidative stress, which can damage the stomach tissue and lead to chronic inflammation. The Superoxide Dismutase (SOD) enzyme plays a crucial role as an antioxidant that can reduce the negative effects of oxidative stress. Gotu kola leaves (Centella asiatica) are known to have high antioxidant content and have been empirically used to treat stomach ulcers.

In recent years, research in the fields of medicine and cosmetics has shifted towards the use of in silico methods due to their cost-effectiveness and efficiency. The In Silico method allows researchers to simulate molecular interactions and predict the behavior of compounds without the need for experimental animals. One of the commonly used in silico methods is molecular docking, which enables researchers to identify potential interactions between compounds and enzymes. This study aims to investigate whether phenolic and terpenoid compounds contained in gotu kola leaves can interact with the work site of the SOD enzyme.

Objective

The primary objective of this study is to determine whether phenolic and terpenoid compounds contained in gotu kola leaves can interact with the SOD enzyme. This study aims to provide insights into the potential of these compounds as activators of the SOD enzyme, which can be used as therapy in dealing with gastric ulcers caused by oxidative stress.

Method

The methods used in this study include:

  1. Test the Rules of Five Lipinski: This step involves identifying whether the compound meets the criteria for success as a drug. The rules of five lipinski include:
    • Molecular weight: less than 500 Da
    • Number of hydrogen bond acceptors: less than 5
    • Number of hydrogen bond donors: less than 5
    • Number of rotatable bonds: less than 10
    • Number of polar surface area: less than 140
  2. Recipe and Ligand Preparation: This step involves preparing molecular structures for testing. The molecular structures of the compounds were obtained from the PubChem database.
  3. Validation Method: This step involves guaranteeing the accuracy of molecular docking testing. The validation method used in this study is the RMSD (Root Mean Square Deviation) method.
  4. Molecular Docking: This step involves testing the interaction of compounds with the enzyme SOD. The molecular docking software used in this study is AutoDock Vina.
  5. Visualization of Docking Results: This step involves illustrating the interactions that occur between compounds and enzymes. The docking results were visualized using the PyMOL software.

Results

From the test results, it was found that eight of the 31 phenolic and terpenoid compounds in gotu kola leaves did not meet the rules of five lipinski. This suggests that these compounds may not be suitable as drugs. However, 18 compounds have a lower docking score than the rebamipide used as a comparison. This indicates that these compounds may have a higher affinity for the SOD enzyme than rebamipide. Furthermore, the 20 compounds tested indicate a binding hole or an active site for binding SOD protein, which forms hydrogen bonds and hydrophobic interactions similar to rebamipide comparative compounds.

Conclusion

This study shows that phenolic and terpenoid compounds contained in gotu kola leaves have the potential to interact with the work site of the SOD enzyme. This provides an opportunity for these compounds to act as an activator of the SOD enzyme, which can be used as therapy in dealing with gastric ulcers caused by oxidative stress. By utilizing the In Silico method, further research can be done more efficiently and ethically, opening the way for the development of plant-based treatment with tested effectiveness.

Future Directions

This study provides a foundation for further research into the potential of phenolic and terpenoid compounds contained in gotu kola leaves as activators of the SOD enzyme. Future studies can focus on:

  1. In Vitro and In Vivo Studies: Conducting in vitro and in vivo studies to validate the results of this study and to investigate the efficacy of these compounds as activators of the SOD enzyme.
  2. Mechanistic Studies: Investigating the mechanisms by which these compounds interact with the SOD enzyme and how they can be used to treat gastric ulcers.
  3. Development of Plant-Based Treatment: Developing plant-based treatment using these compounds as activators of the SOD enzyme.

Limitations

This study has several limitations, including:

  1. In Silico Method: The In Silico method used in this study is a simulation-based approach, which may not accurately reflect the behavior of compounds in vivo.
  2. Limited Compounds: This study only investigated 31 phenolic and terpenoid compounds contained in gotu kola leaves, which may not be representative of all compounds in the plant.
  3. Comparison with Rebamipide: This study used rebamipide as a comparison compound, which may not be the most suitable compound for comparison.

Conclusion

In conclusion, this study provides insights into the potential of phenolic and terpenoid compounds contained in gotu kola leaves as activators of the SOD enzyme. The results of this study suggest that these compounds may have a higher affinity for the SOD enzyme than rebamipide and may be used as therapy in dealing with gastric ulcers caused by oxidative stress. Further research is needed to validate the results of this study and to investigate the efficacy of these compounds as activators of the SOD enzyme.
Q&A: Analysis of In Silico Phenolic Compounds and Gepoids of Gotu Kola Leaf (L.) Urban) to the Superoxide Dismutase (SOD) Enzyme as an Antioxidant in Gastric Ulcer Therapy

Q: What is the purpose of this study?

A: The primary objective of this study is to determine whether phenolic and terpenoid compounds contained in gotu kola leaves can interact with the SOD enzyme, which can be used as therapy in dealing with gastric ulcers caused by oxidative stress.

Q: What is the significance of this study?

A: This study provides insights into the potential of phenolic and terpenoid compounds contained in gotu kola leaves as activators of the SOD enzyme. The results of this study suggest that these compounds may have a higher affinity for the SOD enzyme than rebamipide and may be used as therapy in dealing with gastric ulcers caused by oxidative stress.

Q: What are the limitations of this study?

A: This study has several limitations, including:

  1. In Silico Method: The In Silico method used in this study is a simulation-based approach, which may not accurately reflect the behavior of compounds in vivo.
  2. Limited Compounds: This study only investigated 31 phenolic and terpenoid compounds contained in gotu kola leaves, which may not be representative of all compounds in the plant.
  3. Comparison with Rebamipide: This study used rebamipide as a comparison compound, which may not be the most suitable compound for comparison.

Q: What are the potential applications of this study?

A: The results of this study suggest that phenolic and terpenoid compounds contained in gotu kola leaves may be used as therapy in dealing with gastric ulcers caused by oxidative stress. This study provides a foundation for further research into the potential of these compounds as activators of the SOD enzyme.

Q: What are the next steps in this research?

A: Future studies can focus on:

  1. In Vitro and In Vivo Studies: Conducting in vitro and in vivo studies to validate the results of this study and to investigate the efficacy of these compounds as activators of the SOD enzyme.
  2. Mechanistic Studies: Investigating the mechanisms by which these compounds interact with the SOD enzyme and how they can be used to treat gastric ulcers.
  3. Development of Plant-Based Treatment: Developing plant-based treatment using these compounds as activators of the SOD enzyme.

Q: What are the implications of this study for the treatment of gastric ulcers?

A: The results of this study suggest that phenolic and terpenoid compounds contained in gotu kola leaves may be used as therapy in dealing with gastric ulcers caused by oxidative stress. This study provides a foundation for further research into the potential of these compounds as activators of the SOD enzyme.

Q: What are the potential benefits of using plant-based treatment for gastric ulcers?

A: Plant-based treatment using phenolic and terpenoid compounds contained in gotu kola leaves may have several benefits, including:

  1. Reduced Side Effects: Plant-based treatment may have fewer side effects compared to traditional medications.
  2. Increased Efficacy: Plant-based treatment may be more effective in treating gastric ulcers caused by oxidative stress.
  3. Cost-Effective: Plant-based treatment may be more cost-effective compared to traditional medications.

Q: What are the potential challenges of using plant-based treatment for gastric ulcers?

A: Plant-based treatment using phenolic and terpenoid compounds contained in gotu kola leaves may have several challenges, including:

  1. Standardization: Plant-based treatment may require standardization to ensure consistency and quality.
  2. Regulation: Plant-based treatment may be subject to regulation and may require approval from regulatory agencies.
  3. Scalability: Plant-based treatment may require large-scale production and distribution, which can be challenging.

Q: What are the future directions for this research?

A: Future studies can focus on:

  1. In Vitro and In Vivo Studies: Conducting in vitro and in vivo studies to validate the results of this study and to investigate the efficacy of these compounds as activators of the SOD enzyme.
  2. Mechanistic Studies: Investigating the mechanisms by which these compounds interact with the SOD enzyme and how they can be used to treat gastric ulcers.
  3. Development of Plant-Based Treatment: Developing plant-based treatment using these compounds as activators of the SOD enzyme.