Accès ouvert

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

Article scientifique 2020 Anglais

Résumé

Abstract SARS-CoV-2 is the causative agent of the COVID-19 disease. Pathophysiologically, high levels of proinflammatory cytokines in the serum of SARS-CoV-2 patients are reported, which is so-called the cytokine storm. In this study, molecular docking calculations of six bioactive compounds from Passiflora edulis with anti-inflammatory activity in interaction with the main protease of SARS-CoV-2 were performed, and their pharmacokinetic properties were predicted. The results of their molecular simulations and the ADME-T profiles of each ligand (Absorption, Distribution, Metabolism, Excretion and Toxicity) suggest their use as potential treatment for SARS-CoV-2. Among the six investigated compounds in which four flavonoids and two alkaloids, the best docked ligands are quercetin (-8.2 kcal/mol), chrysin (-8.0 kcal/mol), kaempferol (-7.9 kcal/mol) and luteolin (-7.7 kcal/mol), both flavonoids compounds. Their pharmacokinetic studies using SwissADME, preADMET and pkCSM Web servers establish the good ADMET profile for each ligand.

Citer ce document

Matondo, A., Kilembe, J., Mwanangombo, D., Nsimba, B., Gbolo, B., Bongo, G., Ngbolua, K., Tshilanda, D., Tshibangu, D., Mudogo, V., Mpiana, P. (2020). Facing COVID-19 via anti-inflammatory mechanism of action: Molecular docking and Pharmacokinetic studies of six anti-inflammatory compounds derived from Passiflora edulis. https://doi.org/10.21203/rs.3.rs-87703/v1

Accès au document

Voir sur le dépôt source

Ce document est hébergé sur son dépôt institutionnel d'origine.

Auteur(s)

Aristote Matondo Jason T. Kilembe Domaine T. Mwanangombo Beaudrique Mboko Nsimba Benjamin Z. Gbolo Gédéon Ngiala Bongo Koto-te-Nyiwa Ngbolua Dorothée D. Tshilanda Damien S. T. Tshibangu Virima Mudogo Pius T. Mpiana

Statistiques

Consultations : 1

Téléchargements : 0