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.
Highlights
Two prior outbreaks have emerged in the world as epidemics over the past 20 years; Severe Acute Respiratory Syndrome (SARS-CoV-1) which was first reported in November 2002 in Guangdong, China, and Middle Eastern Respiratory Syndrome (MERS-CoV) which was first reported in Saudi Arabia in 2012 [1]
The present study aims at assessing the potential inhibitor effect of six phytochemicals with anti-inflammatory activity derived from Passiflora edulis, against the severe acute respiratory syndrome (SARS)-CoV-2 main protease
This wrong and weak immune response consists in the overproduction of proinflammatory cytokines (IL-1, IL-6, TNF-α, etc) that could favor virus replication and enhance complications related to severe cases of the disease [4]
Summary
Two prior outbreaks have emerged in the world as epidemics over the past 20 years; Severe Acute Respiratory Syndrome (SARS-CoV-1) which was first reported in November 2002 in Guangdong, China, and Middle Eastern Respiratory Syndrome (MERS-CoV) which was first reported in Saudi Arabia in 2012 [1]. While it is wellknown that COVID-19 primarily affects the pulmonary system and that the immediate immune response is to produce proinflammatory cytokines to combat the pneumonia, BlancoMello et al described a distinctive and unsuitable inflammatory response related to SARS-CoV-2 infection [4]. This wrong and weak immune response consists in the overproduction of proinflammatory cytokines (IL-1, IL-6, TNF-α, etc) that could favor virus replication and enhance complications related to severe cases of the disease [4]
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