Volume 10, Issue 4 (2024)
Pharm Biomed Res 2024, 10(4): 0-0 |
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Islam M M, Mahmud I, Rahaman M H, Asaduzzaman S M. Computational Insights into Plant-Derived Terpenoids of Bangladesh: Prospects for Anti-Rheumatoid Arthritis Medication. Pharm Biomed Res 2024; 10 (4)
URL: http://pbr.mazums.ac.ir/article-1-633-en.html
URL: http://pbr.mazums.ac.ir/article-1-633-en.html
Abstract: (67 Views)
Background and Objectives: Rheumatoid arthritis (RA) is characterized by autoimmunity, joint inflammation, and cartilage degradation. Numerous substances from plant sources, including terpenoids, could treat RA. The main objective of the study was to explore the potential of terpenoids from Bangladeshi plants as anti-RA medications by in silico studies.
Methods: Compounds were tested for favourable pharmacokinetic characteristics and binding affinities with the target proteins. Bauchampine A, Betulinic acid, Curcumol, Geniposide, Glycyrrhetinic acid, and Paeoniflorin were selected for in silico studies. Several protein targets were selected based on their role in the RA pathogenesis, including FKBP1A, CASP8, BTK, IL-6, CCL20, TNF-α, and CXCL12. The compounds’ pharmacokinetics and toxicity profiling were performed with the help of the online server. Both the compounds and receptors were prepared for further analysis by using some computational tools. Finally, molecular docking was performed with the help of AutoDock tools. The binding information was displayed in both numerical and pictorial ways.
Results: The selected compounds showed satisfactory values in terms of pharmacokinetic and toxicity parameters. The molecular docking analysis revealed a significant binding affinity with the target proteins. The highest binding affinity was found for Bauchampine A with BTK (-7.2 Kcal/mol), Betulinic acid with CCL20 (-8.8 Kcal/mol), Curcumol with TNF-α (-8.8 Kcal/mol), Geniposide with TNF-α (-8.7 Kcal/mol), Glycyrrhetinic acid with BTK (-9.4 Kcal/mol), and Papeoniflorin with BTK (-8.7 Kcal/mol).
Conclusion: Natural remedy for RA is preferred as it has minimal side effects. Considering the findings stated above, it can be concluded that plant-derived terpenoids can be effective leads for developing RA medications.
Background and Objectives: Rheumatoid arthritis (RA) is characterized by autoimmunity, joint inflammation, and cartilage degradation. Numerous substances from plant sources, including terpenoids, could treat RA. The main objective of the study was to explore the potential of terpenoids from Bangladeshi plants as anti-RA medications by in silico studies.
Methods: Compounds were tested for favourable pharmacokinetic characteristics and binding affinities with the target proteins. Bauchampine A, Betulinic acid, Curcumol, Geniposide, Glycyrrhetinic acid, and Paeoniflorin were selected for in silico studies. Several protein targets were selected based on their role in the RA pathogenesis, including FKBP1A, CASP8, BTK, IL-6, CCL20, TNF-α, and CXCL12. The compounds’ pharmacokinetics and toxicity profiling were performed with the help of the online server. Both the compounds and receptors were prepared for further analysis by using some computational tools. Finally, molecular docking was performed with the help of AutoDock tools. The binding information was displayed in both numerical and pictorial ways.
Results: The selected compounds showed satisfactory values in terms of pharmacokinetic and toxicity parameters. The molecular docking analysis revealed a significant binding affinity with the target proteins. The highest binding affinity was found for Bauchampine A with BTK (-7.2 Kcal/mol), Betulinic acid with CCL20 (-8.8 Kcal/mol), Curcumol with TNF-α (-8.8 Kcal/mol), Geniposide with TNF-α (-8.7 Kcal/mol), Glycyrrhetinic acid with BTK (-9.4 Kcal/mol), and Papeoniflorin with BTK (-8.7 Kcal/mol).
Conclusion: Natural remedy for RA is preferred as it has minimal side effects. Considering the findings stated above, it can be concluded that plant-derived terpenoids can be effective leads for developing RA medications.
Methods: Compounds were tested for favourable pharmacokinetic characteristics and binding affinities with the target proteins. Bauchampine A, Betulinic acid, Curcumol, Geniposide, Glycyrrhetinic acid, and Paeoniflorin were selected for in silico studies. Several protein targets were selected based on their role in the RA pathogenesis, including FKBP1A, CASP8, BTK, IL-6, CCL20, TNF-α, and CXCL12. The compounds’ pharmacokinetics and toxicity profiling were performed with the help of the online server. Both the compounds and receptors were prepared for further analysis by using some computational tools. Finally, molecular docking was performed with the help of AutoDock tools. The binding information was displayed in both numerical and pictorial ways.
Results: The selected compounds showed satisfactory values in terms of pharmacokinetic and toxicity parameters. The molecular docking analysis revealed a significant binding affinity with the target proteins. The highest binding affinity was found for Bauchampine A with BTK (-7.2 Kcal/mol), Betulinic acid with CCL20 (-8.8 Kcal/mol), Curcumol with TNF-α (-8.8 Kcal/mol), Geniposide with TNF-α (-8.7 Kcal/mol), Glycyrrhetinic acid with BTK (-9.4 Kcal/mol), and Papeoniflorin with BTK (-8.7 Kcal/mol).
Conclusion: Natural remedy for RA is preferred as it has minimal side effects. Considering the findings stated above, it can be concluded that plant-derived terpenoids can be effective leads for developing RA medications.
Background and Objectives: Rheumatoid arthritis (RA) is characterized by autoimmunity, joint inflammation, and cartilage degradation. Numerous substances from plant sources, including terpenoids, could treat RA. The main objective of the study was to explore the potential of terpenoids from Bangladeshi plants as anti-RA medications by in silico studies.
Methods: Compounds were tested for favourable pharmacokinetic characteristics and binding affinities with the target proteins. Bauchampine A, Betulinic acid, Curcumol, Geniposide, Glycyrrhetinic acid, and Paeoniflorin were selected for in silico studies. Several protein targets were selected based on their role in the RA pathogenesis, including FKBP1A, CASP8, BTK, IL-6, CCL20, TNF-α, and CXCL12. The compounds’ pharmacokinetics and toxicity profiling were performed with the help of the online server. Both the compounds and receptors were prepared for further analysis by using some computational tools. Finally, molecular docking was performed with the help of AutoDock tools. The binding information was displayed in both numerical and pictorial ways.
Results: The selected compounds showed satisfactory values in terms of pharmacokinetic and toxicity parameters. The molecular docking analysis revealed a significant binding affinity with the target proteins. The highest binding affinity was found for Bauchampine A with BTK (-7.2 Kcal/mol), Betulinic acid with CCL20 (-8.8 Kcal/mol), Curcumol with TNF-α (-8.8 Kcal/mol), Geniposide with TNF-α (-8.7 Kcal/mol), Glycyrrhetinic acid with BTK (-9.4 Kcal/mol), and Papeoniflorin with BTK (-8.7 Kcal/mol).
Conclusion: Natural remedy for RA is preferred as it has minimal side effects. Considering the findings stated above, it can be concluded that plant-derived terpenoids can be effective leads for developing RA medications.
Type of Study: Original Research |
Subject:
Ehtnopharmacology
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