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Research Article Open access CC BY 4.0

Elucidating the Anti-Inflammatory Properties of Garcinia kola and Vernonia amygdalina through in silico Molecular Biology Techniques

Olugbenga Morebise, Chimere Chukuka, Otitosan Adeleke, Kimberley Jilliene Alexander, Carolyn Ezenwa, Khaleed Desmond Ajadi, Wisdom Ikpama, Erica Makuochukwu Iyke-Anunagba, Kurlyene Adrienne Jackson

European Journal of Medicinal Plants · pp. 37–46 · Published 7 Aug 2023

10.9734/ejmp/2023/v34i71148

Abstract

Introduction: Inflammation is implicated in many disorders, including communicable and noncommunicable diseases. Cyclooxygenase-2 (Cox-2) is a key enzyme involved in the production of prostaglandins implicated in inflammatory disorders.  Garcinia kola and Vernonia amygdalina are medicinal plants being used for treating various ailments in many parts of the world and extensive in vitro and in vivo studies have been conducted on them. Five phytochemicals were selected from the two plants; aspirin and celecoxib were used as reference drugs. This study investigated the interactions of the seven ligands with the Cox-2 enzyme, using in silico molecular biology techniques. Materials and Methods: The 3-D structures of the seven ligands were retrieved from the PubChem database in their Structure Data Format (SDF). Cox-2 was retrieved in its Protein Data Bank (PDB) format. The ligands and the protein were converted to their pdbqt formats through the open babel software. The Cox-2 was docked with the ligands using the Auto-Dock Vina software. The binding energies and the root mean square deviation values were noted. Pharmacophore modeling was visualized by using the Biovia Discovery Studio Visualizer. One of the ligands (luteolin) was further subjected to molecular dynamics simulation using the desmond maestro software. Results: While celecoxib had the best binding property with Cox-2 (-10.8 kcal/mol, 3 H bonds), the five ligands from the two plants had better binding properties than aspirin (which had -6.5kcal/mol, 1 H bond). Kolaviron, from G. kola (-9.1 kcal/mol, 3 H bonds) and luteolin, from V. amygdalina (-8.5kcal/mol, 2 H bonds) demonstrated the best binding properties among the five phytochemicals. Additional interactions of H bonds and hydrophobic bonds were noticed post molecular dynamics simulation of luteolin with Cox-2, indicating dynamic forces’ fluctuations. MD simulations showed that Ser530 and Tyr385 were the best amino acid side chains that interacted with luteolin for the stabilization of the protein-ligand complex. Conclusion: The energy values and protein-ligand interactions indicate affinity and stability of the complex. Luteolin can be taken as a promising drug target and subjected to ADMET (absorption, distribution, metabolism, excretion, toxicity) properties analysis and clinical trials. This is especially important in view of the various side effects associated with both nonselective and selective Cox-2 inhibitors, including aspirin and celecoxib.

In silico Vernonia amygdalina Garcinia kola kolaviron luteolin docking molecular dynamics simulations

References (30)

  1. 1 Chronic inflammation in the etiology of disease across the life span [DOI]
  2. 2 Luteolin, a Flavonoid with Potential for Cancer Prevention and Therapy [DOI]
  3. 3 Antioxidative and Chemopreventive Properties of Vernonia amygdalina and Garcinia biflavonoid [DOI]
  4. 4 Studies on the anti-inflammatory, antipyretic and analgesic properties of Alstonia boonei stem bark [DOI]
  5. 5 Flavonoids from Vernonia amygdalina and their antioxidant activities [DOI]
  6. 6 Bioinformatics [DOI]
  7. 7 Raging the War Against Inflammation With Natural Products [DOI]
  8. 8 Molecular Docking in Modern Drug Discovery: Principles and Recent Applications [DOI]
  9. 9 Involvement of cyclooxygenase-2 and prostaglandins in the molecular pathogenesis of inflammatory lung diseases [DOI]
  10. 10 Kolaviron inhibits dimethyl nitrosamine-induced liver injury by suppressing COX-2 and iNOS expression via NF-κB and AP-1 [DOI]
  11. 11 Antiinflammatory property of the leaves of Gongronema latifolium [DOI]
  12. 12 Modifications on the Basic Skeletons of Vinblastine and Vincristine [DOI]
  13. 13 Vernonia amygdalina : A folkloric herb with anthelminthic properties [DOI]
  14. 14 Luteolin: A promising natural agent in management of pain in chronic conditions [DOI]
  15. 15 Biological Evaluation of Garcinia kola Heckel [DOI]
  16. 16 Cyclooxygenase 2-derived prostaglandin E 2 regulates the angiogenic switch [DOI]
  17. 17 Kolaviron, a Garcinia biflavonoid complex ameliorates hyperglycemia-mediated hepatic injury in rats via suppression of inflammatory responses [DOI]
  18. 18 Bioinformatic analysis of the protein/DNA interface [DOI]
  19. 19 Computational drug repurposing study elucidating simultaneous inhibition of entry and replication of novel corona virus by Grazoprevir [DOI]
  20. 20 Stachytarpheta jamaicensis (L.) Vahl: From Traditional Usage to Pharmacological Evidence [DOI]
  21. 21 In vitro Anticancer Effects of Vernonia amygdalina Leaf Extract and Green-Synthesised Silver Nanoparticles [DOI]
  22. 22 Drug repurposing for identification of potential inhibitors against SARS-CoV-2 spike receptor-binding domain [DOI]
  23. 23 Recent updates on neuropharmacological effects of luteolin [DOI]
  24. 24 Critical Overview on the Benefits and Harms of Aspirin [DOI]
  25. 25 How to integrate wet lab and bioinformatics procedures for wine DNA admixture analysis and compositional profiling: Case studies and perspectives [DOI]
  26. 26 Amyloid β fibrils disruption by kolaviron: Molecular docking and extended molecular dynamics simulation studies [DOI]
  27. 27 Molecular docking investigation of anti-inflammatory herbal compounds as potential LOX-5 and COX-2 inhibitors [DOI]
  28. 28 A Review on Gongronema latifolium, an Extremely Useful Plant with Great Prospects [DOI]
  29. 29 Evaluation of the anti-inflammatory and analgesic properties of Chasmanthera dependens leaf methanol extract [DOI]
  30. 30 Editorial: The Role of Natural Products in Chronic Inflammation [DOI]

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