Investigating Computational Insights Into Plant-derived Terpenoids of Bangladesh: Prospects for Anti-rheumatoid Arthritis Medication
Year: 2024
Type: article
Abstract: Investigating Computational Insights Into Plantderived Terpenoids of Bangladesh: Prospects for Anti-rheumatoid Arthritis MedicationBackground: Rheumatoid arthritis (RA) is characterized by autoimmunity, joint inflammation, and cartilage degradation.Numerous substances from plant sources, including terpenoids could treat RA.Objectives: This study explores the potential of terpenoids from Bangladeshi plants as anti-RA medications by in silico studies.Methods: Compounds were tested for favorable 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 peptidyl-prolyl cis-trans isomerase FKBP1A, caspase 8 (CASP8), Bruton tyrosine kinase (BTK), interleukin 6, chemokine (C-C motif) ligand 20, tumor necrosis factor α, and stromal cell-derived factor 1. 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 using 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 chemokine (C-C motif) ligand 20 (-8.8 Kcal/mol), curcumol with, tumor necrosis factor α (-8.8 Kcal/mol), geniposide with, tumor necrosis factor 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.Accordingly, plantderived terpenoids can be effective leads for developing RA medications.
Authors: Md Monirul Islam, Iqbal Mahmud, Md Habibur Rahaman, S. M. Asaduzzaman
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4408087105