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Research Article Open access CC BY 4.0

Facing COVID-19 Via Anti-Inflammatory Mechanism of Action: Molecular Docking and Pharmacokinetic Studies of Six Anti-Inflammatory Compounds Derived from Passiflora edulis

Aristote Matondo, Jason T. Kilembe, Domaine T. Mwanangombo, Beaudrique M. Nsimba, Dani T. Mawete, Benjamin Z. Gbolo, Gédéon N. Bongo, D. O. Opota, Koto-Te-Nyiwa Ngbolua, Dorothée D. Tshilanda, Damien S. T. Tshibangu, Virima Mudogo, Pius T. Mpiana

Journal of Complementary and Alternative Medical Research · pp. 35–51 · Published 24 Feb 2021

10.9734/jocamr/2020/v12i330211

Abstract

Aim: In the most severe case of the COVID-19, there is an excessive production of proinflammatory cytokines, being the main cause of mortality and morbidity. The present study aims at assessing the potential inhibitor effect of six phytochemicals with anti-inflammatory activity derived from Passiflora edulis, against the SARS-CoV-2 main protease. Materials and Methods: Virtual screening by molecular docking (Autodock tool) was used to obtain the binding energies of ligand-protein complexes formed between each of the six ligands and the SARS-CoV-2 main protease. The six ligands were then submitted to ADME (absorption, distribution, metabolism and excretion) and toxicity analyses to understand their pharmacokinetic behavior, using SwissADME, preADMET and pkCSM webservers. Results: Four high-docking score compounds were identified (both flavonoids) as hits, with the trend: ligand 4 (quercetin, -8.2 kcal/mol ) > ligand 1 (chrysin, -8.0 kcal/mol) > ligand 2 (kaempferol, -7.9 kcal/mol) > ligand 3 (luteolin, -7.7 kcal/mol)> ligand 5 (harmol, -6.7 kcal/mol) > ligand 6 (harmine, -6.4 kcal/mol). The pharmacokinetic behavior of the six ligands revealed that they can be easily absorbed and have good permeability and bioavailability. The toxicity predictions of the six compounds from P. edulis which is an editable fruit confirm that they are safe. Conclusion: Several approaches are currently being used to tackle the COVID-19. Given the cytokine storm in the most severe case of the COVID-19, we adopted the strategy of combatting the disease by compounds that exhibit anti-inflammatory activity. The assessment of the efficiency of six phytochemicals from P. edulis against the SARS-CoV-2 Mpro and their pharmacokinetic profile revealed their potential inhibitor effect against the COVID-19 protein.

COVID-19 cytokine storm passiflora edulis anti-inflammatory activity pharmacokinetic profile.

References (60)

  1. 1 AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading [DOI]
  2. 2 SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules [DOI]
  3. 3 pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures [DOI]
  4. 4 A Trial of Lopinavir–Ritonavir in Adults Hospitalized with Severe Covid-19 [DOI]
  5. 5 Imbalanced Host Response to SARS-CoV-2 Drives Development of COVID-19 [DOI]
  6. 6 Clinical characteristics of 140 patients infected with SARS‐CoV‐2 in Wuhan, China [DOI]
  7. 7 Hospitalization Rates and Characteristics of Patients Hospitalized with Laboratory-Confirmed Coronavirus Disease 2019 — COVID-NET, 14 States, March 1–30, 2020 [DOI]
  8. 8 SARS-CoV-2 infection: The role of cytokines in COVID-19 disease [DOI]
  9. 9 A Bioavailability Score [DOI]
  10. 10 Zn2+ Inhibits Coronavirus and Arterivirus RNA Polymerase Activity In Vitro and Zinc Ionophores Block the Replication of These Viruses in Cell Culture [DOI]
  11. 11 Antioxidant and anti-inflammatory activities of quercetin and its derivatives [DOI]
  12. 12 Flavonoids in Cancer and Apoptosis [DOI]
  13. 13 Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment [DOI]
  14. 14 The influence of sex and gender on the immune response [DOI]
  15. 15 Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease [DOI]
  16. 16 Coronavirus breakthrough: dexamethasone is first drug shown to save lives [DOI]
  17. 17 Antitumor, antioxidant and anti-inflammatory activities of kaempferol and its corresponding glycosides and the enzymatic preparation of kaempferol [DOI]
  18. 18 Racial and Gender-Based Differences in COVID-19 [DOI]
  19. 19 Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors [DOI]
  20. 20 Passiflora edulis: An Insight Into Current Researches on Phytochemistry and Pharmacology [DOI]
  21. 21 Receptor-based virtual screening protocol for drug discovery [DOI]
  22. 22 Evidence of anti-inflammatory effects of Passiflora edulis in an inflammation model [DOI]
  23. 23 Analogous β-Carboline Alkaloids Harmaline and Harmine Ameliorate Scopolamine-Induced Cognition Dysfunction by Attenuating Acetylcholinesterase Activity, Oxidative Stress, and Inflammation in Mice [DOI]
  24. 24 Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study [DOI]
  25. 25 Natural compounds fromClerodendrumspp. as possible therapeutic candidates against SARS-CoV-2: Anin silicoinvestigation [DOI]
  26. 26 As a potential treatment of COVID-19: Montelukast [DOI]
  27. 27 Evaluation of the Anti-inflammatory Activity of Luteolin in Experimental Animal Models [DOI]
  28. 28 Socioeconomic Differentials in Immune Response [DOI]
  29. 29 Harmine is an inflammatory inhibitor through the suppression of NF-κB signaling [DOI]
  30. 30 Pharmacological studies of Passiflora sp. and their bioactive compounds [DOI]
  31. 31 Intestinal anti-inflammatory effects of Passiflora edulis peel in the dextran sodium sulphate model of mouse colitis [DOI]
  32. 32 Aloe vera (L.) Burm. F. as a Potential Anti-COVID-19 Plant: A Mini-review of Its Antiviral Activity [DOI]
  33. 33 Intake of Passiflora edulis leaf extract improves antioxidant and anti-inflammatory status in rats with 2,4,6-trinitrobenzenesulphonic acid induced colitis [DOI]
  34. 34 Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation [DOI]
  35. 35 Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol [DOI]
  36. 36 α-methylation and α-fluorination electronic effects on the regioselectivity of carbonyl groups of uracil by H and triel bonds in the interaction of U, T and 5FU with HCl and TrH3 (Tr = B, Al) [DOI]
  37. 37 Interactions between temozolomide and guanine and its S and Se-substituted analogues [DOI]
  38. 38 Pharmacoinformatics and molecular dynamic simulation studies to identify potential small-molecule inhibitors of WNK-SPAK/OSR1 signaling that mimic the RFQV motifs of WNK kinases [DOI]
  39. 39 Review on Ethno-botany, Virucidal Activity, Phytochemistry and Toxicology of Solanum genus: Potential Bio-resources for the Therapeutic Management of Covid-19 [DOI]
  40. 40 Is Inhaled Furosemide a Potential Therapeutic for COVID-19? [DOI]
  41. 41 A Mini Review on the Phytochemistry, Toxicology and Antiviral Activity of Some Medically Interesting Zingiberaceae Species [DOI]
  42. 42 Effect of Extracts of Passiflora edulis Leaves on Herpes Viruses Infection [DOI]
  43. 43 Unravelling syn- and anti- orientation in the regioselectivity of carbonyl groups of 5-fluorouracil an anticancer drug toward proton donors [DOI]
  44. 44 Semi-empirical Approach on the Methanogenic Toxicity of Aromatic Compounds on the Biogas Production [DOI]
  45. 45 Docking of Human Heat Shock Protein 90 with Selenoderivatives of Geldanamycin [DOI]
  46. 46 Evaluation of Pharmacokinetics, Antibacterial and Anti-Inflammatory Activities of Chrysin in Rat [DOI]
  47. 47 Human Kidney is a Target for Novel Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Infection [DOI]
  48. 48 Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study [DOI]
  49. 49 Nelfinavir was predicted to be a potential inhibitor of 2019-nCov main protease by an integrative approach combining homology modelling, molecular docking and binding free energy calculation [DOI]
  50. 50 Reduced Vitamin K Status as A Potentially Modifiable Prognostic Risk Factor in COVID-19 [DOI]
  51. 51 Drug repurposing approach to fight COVID-19 [DOI]
  52. 52 Pulmonary and Extra-Pulmonary Clinical Manifestations of COVID-19 [DOI]
  53. 53 Clinical Characteristics, Diagnosis, and Treatment of Major Coronavirus Outbreaks [DOI]
  54. 54 Addition of Tocilizumab to the Standard of Care Reduces Mortality in Severe COVID-19: A Systematic Review and Meta-Analysis [DOI]
  55. 55 Interaction between temozolomide and HCl: Preferred binding sites [DOI]
  56. 56 Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease [DOI]
  57. 57 Virtual Screening of an FDA Approved Drugs Database on Two COVID-19 Coronavirus Proteins [DOI]
  58. 58 Facing COVID-19 via anti-inflammatory mechanism of action: Molecular docking and Pharmacokinetic studies of six anti-inflammatory compounds derived from Passiflora edulis [DOI]
  59. 59 In vivo Evaluation and in silico Prediction of the Toxicity of Drepanoalpha Hard capsules [DOI]
  60. 60 Drug Repurposing Against SARS-CoV-2 Using E-Pharmacophore Based Virtual Screening and Molecular Docking with Main Protease as the Target [DOI]

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