Facing COVID-19 via anti-inflammatory mechanism of action: Molecular docking and Pharmacokinetic studies of six anti-inflammatory compounds derived from Passiflora edulis

Mpiana, Puis Tshimankinda; Matondo, Aristote; Kilembe, Jason T.; Mwanangombo, Domaine T.; Nsimba, Beaudrique Mboko; Gbolo, Benjamin Z.; Bongo, Gédéon Ngiala; Ngbolua, Koto-te-Nyiwa; Tshilanda, Dorotheé D.; Tshibangu, Damien S. T.; Mudogo, Virima; Mpiana, Pius T.; Desk, Sift

doi:10.21203/rs.3.rs-87703/v1

Cited by 8 publications

(6 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Others compounds such as kampferol, quercetin, apigenin, catechin and ursolic acid generally found in Ocimum species are potential inhibitors of SARS-CoV-2 protease, which would suggest that these species have an anti SARS-CoV-2 effect [80,81].…”

Section: Discussionmentioning

confidence: 99%

Ocimum Species as Potential Bioresources against COVID-19: A Review of Their Phytochemistry and Antiviral Activity

Tshilanda

Ngoyi

Kabengele

et al. 2020

IJPR

Self Cite

View full text Add to dashboard Cite

Aim: The aim of this work was to review literature data reported on some species of the Ocimum genus regarding their phytochemistry and antiviral potential in order to show how Ocimum species might be used in the management of COVID-19. Methodology: Various databases like PubMed, PubMed Central., Science Direct, SCIELO, DOAJ, Science alert, Semantic scholar and Google scholar were used. Results: Essential oils and extracts of Ocimum species possess the compounds involved in antiviral activity. In addition, this plant contains certain nutrients which boost the immune system. Ocimum genus displayed antiviral activity against several viruses like Herpes Simplex Virus, Human Immunodeficiency Virus, Infectious Hematopoietic Necrosis Virus, Adenovirus, Enterovirus 71, Parainfluenza virus type 3, Hepatitis C virus, etc. Toxicological data indicated that these plants are safe. Conclusion: Till now, there is no effective treatment of COVID-19. Ethnopharmacology constitutes an alternative approach for the discovery of effective antiviral drugs. The literature survey reveals that Ocimum species exhibit high antiviral activity, and thus can be used as potential bioresources against COVID-19. Molecular docking study of the interaction of some compounds derived from Ocimum species with SARS-CoV-2 protease is in progress in order to identify the potential inhibitors of the virus.

show abstract

Section: Discussionmentioning

confidence: 99%

Ocimum Species as Potential Bioresources against COVID-19: A Review of Their Phytochemistry and Antiviral Activity

Tshilanda

Ngoyi

Kabengele

et al. 2020

IJPR

Self Cite

View full text Add to dashboard Cite

show abstract

“…Curcumin, quercetin, chrysin, kaempferol, luteolin melatonin, capsaicin, sesamin, cyanidins, demethoxycurcumin, epigallocatequin, hesperidin, myricitrin, puerarin, scutellarin, ursolic acid, glabiridin, apiin, rhoifolin, glycyrrhizin, vitexin, rutin, theaflavin-3-O-gallate, oolonghomobisflavan-A, bonducellpin D, caesalmin B, 5,7-dimethoxyflavanone-4′- O -β- d -glucopyranoside, lupinifolin, pinocembrin 7-O-rutinoside methide quinone celastrol, andrographolide theasinensin-D, ebselen, galangin, ellagic acid, and coumarin analogues also inhibit SARS-Cov-2 replication. Those compounds interact with SARS-CoV-2 3CLpro in the binding pocket by hydrogen bonds, hydrophilic, and hydrophobic interactions [ 210 , 211 , 212 , 213 , 214 , 215 , 216 , 217 , 218 , 219 , 220 , 221 , 222 ].…”

Section: Mechanisms Of Antioxidants Compounds Against Sars-cov-2 In Covid-19mentioning

confidence: 99%

Use of Antioxidants for the Neuro-Therapeutic Management of COVID-19

et al. 2021

View full text Add to dashboard Cite

Coronavirus Disease 2019 (COVID-19), caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), is an emergent infectious disease that has caused millions of deaths throughout the world. COVID-19 infection’s main symptoms are fever, cough, fatigue, and neurological manifestations such as headache, myalgias, anosmia, ageusia, impaired consciousness, seizures, and even neuromuscular junctions’ disorders. In addition, it is known that this disease causes a series of systemic complications such as adverse respiratory distress syndrome, cardiac injury, acute kidney injury, and liver dysfunction. Due to the neurological symptoms associated with COVID-19, damage in the central nervous system has been suggested as well as the neuroinvasive potential of SARS-CoV-2. It is known that CoV infections are associated with an inflammation process related to the imbalance of the antioxidant system; cellular changes caused by oxidative stress contribute to brain tissue damage. Although anti-COVID-19 vaccines are under development, there is no specific treatment for COVID-19 and its clinical manifestations and complications; only supportive treatments with immunomodulators, anti-vascular endothelial growth factors, modulating drugs, statins, or nutritional supplements have been used. In the present work, we analyzed the potential of antioxidants as adjuvants for the treatment of COVID-19 and specifically their possible role in preventing or decreasing the neurological manifestations and neurological complications present in the disease.

show abstract

“…Computational chemistry methods and bioinformatics tools are widely used in the field of drug design and for understanding the electronic properties of various drug-molecules [43][44][45][46][47][48]. Physicochemical property is an important parameter of a molecule that influences efficacy, safety or metabolism which could be predicted by using Lipinski's rule of five (RO5) that is: molecular mass < 500; Hydrogen-bond donors (HBD) ≤ 5; Hydrogen-bond acceptors (HBA) < 10; and Log P < 5 [49].…”

Section: Physicochemical Properties and Adme-t Profilesmentioning

confidence: 99%

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

Matondo

Kilembe

Mwanangombo

et al. 2021

JOCAMR

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Facing COVID-19 via anti-inflammatory mechanism of action: Molecular docking and Pharmacokinetic studies of six anti-inflammatory compounds derived from Passiflora edulis

Cited by 8 publications

References 45 publications

Ocimum Species as Potential Bioresources against COVID-19: A Review of Their Phytochemistry and Antiviral Activity

Ocimum Species as Potential Bioresources against COVID-19: A Review of Their Phytochemistry and Antiviral Activity

Use of Antioxidants for the Neuro-Therapeutic Management of COVID-19

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

Contact Info

Product

Resources

About