Molecular docking study of the main phytochemicals of some medicinal plants used against COVID-19 by the rural population of Al-Haouz region, Morocco

Abstract

Context: The infection by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a global health emergency. The management of this crisis requires the discovery of new drugs able to cure or reduce the severity of SARS-CoV-2. Aims: To explore the medicinal plants consumed by the rural population of Al-Haouz region against the emergence of the COVID-19, and to assess in silico the main phytochemicals present in the essential oils and the extracts of these medicinal plants, as potential inhibitors of the COVID-19 main protease (Mpro). Methods: The survey was conducted through a semi-structured questionnaire among 85 respondents aged 30 years and above, in the Al-Haouz region, Morocco. AutoDock Vina, was used to assess the binding affinity of the phytochemicals to the Mpro. Results: Eleven wild medicinal species were cited; 10 belonging to the Lamiaceae family and one to the Compositae family. Thymus saturejoides Coss., Artemisia herba-alba Asso.and Mentha suaveolens Ehrh. were respectively the three most cited species during the survey. The rosmarinic acid (-7.7 kcal/mol), hesperetin (-7.2 kcal/mol), gallocatechin (-7.2 kcal/mol) and cyasterone (-7.2 kcal/mol) have shown the higher inhibitory potential against covid-19 Mpro respectively. Conclusions: In addition to their different recognized biological activities, the medicinal plants used in the Al-Haouz region have shown good inhibitory potential against SARAS-CoV-2 Mpro. Furthermore, the phytochemicals that exhibited the highest inhibitory potentials in this virtual study require further investigation in vitro and in vivo.

Phyllanthus tenellus Roxb. and Kaempferia parviflora Wall. ex Baker compounds as inhibitors of SARS-CoV-2 main protease and RNA-dependent RNA polymerase: A molecular docking study

“…The SARS-CoV-2 RdRp cryo-electron microscopy structure in complex with cofactors, nsp7 and nsp8 (PDB ID: 6M71) has also been recently discovered (Gao et al, 2020). Many scientists all over the world have benefited from this information in strategizing the identification or development of drugs or antivirals against SARS-CoV-2 (Ghanimi et al, 2022;Kharisma et al, 2022). The idea of utilizing repurposing drugs such as remdesivir, nelfinavir, and nirmatrelvir has been proposed and tested to be effective in COVID-19 clinical trials, but they exhibited adverse effects, including blood clots, gastrointestinal upset, respiratory failure, and organ dysfunction (Lamb, 2022;Mohammad Zadeh et al, 2021).…”

A Quantitative Study on the Ethnobotanical Knowledge about Wild Edible Plants among the Population of Messiwa

“…The region of Al-Haouz in Morocco is known for its plant biodiversity and the presence of some Moroccan endemic plants like Lavandula mairei Humbert ( 11 , 12 ). Moreover, the population of the Al-Haouz region mainly the Messiwa, which is an original population, still uses some wild edible plants in traditional dishes ( 11 ).…”