Medicinal Plants Against Coronavirus (SARS-COV-2) in Morocco Via Computational Virtual Screening Approach

Abstract

With the spread of the coronavirus in all countries of the world and in the absence of a vaccine or effective treatment to inhibit the infection. Several medicinal plants are used by the Moroccan population either to treat or prevent infection. The frequent use of its plants without documentation of their effectiveness on the Covid-19 is justified by cultural and economic reasons and their pharmacological activity scientifically proven. The objective of this study is to evaluate the inhibitory effect of the main polyphenols and flavonoids of Syzygium aromaticum and citrus limon as well as the main organosulfur compounds of garlic against coronavirus 6lu7 protease and 6y2e protease using in-silico molecular docking analysis.The COVID-19 3CLpro/Mpro (PDB ID: 6LU7) and free enzyme of the SARS-CoV-2 (2019- nCoV) main protease (PBD ID: 6Y2E) structures were obtained from the https://www.rcsb.org/ website in .PDB format. The COVID-19 3CLpro/Mpro (PDB ID: 6LU7) and main protease (PBD ID: 6Y2E) were prepared using autodock tools from MGL Tools package http://mgltools.scripps.edu/. The reactive molecular dynamics simulations were performed using the software LAMMPS and the ReaxFF force field. In this force field, the general energy functionWe have docked 34 natural products belonging to the three medicinal plants. In 6LU7 protease, 24 compounds exhibited a binding affinity greater than or equal to -6 Kcal/mol. While, in 6Y2E protease, 6 compounds exhibited a binding affinity greater than or equal to -6 Kcal/mol.We found that ellagic acid, narirutin, neoeriocitrin and neohesperidin are highly suggested as an inhibitor of SARS-COV-2.

Cistus incanus’un Bazı Biyoaktif Moleküllerinin SARS CoV-2 ye Karşı Moleküler Doking Analizi

“…H-bonds of myricitrin were recorded with Asp76, Arg82, Asn156, and Tyr171. The interactions of the quercitrin with nearly similar amino acids can be examined in Table 1 and Fig of citrus limon and garlic and suggested some phytochemicals such as ellagic acid and narirutin as an inhibitor of SARS CoV-2 (Chebaibi et al, 2021). Many other phytochemicals also analyzed for main protease inhibition activities by Sisakht et al (Sisakht et al, 2021).…”

Estudio computacional sobre la reactividad y acoplamiento de aliina y astragalina como potenciales inhibidores de la proteasa principal del SARS-CoV-2

“…Con la intención de analizar la posible influencia de las estructuras de astragalina y aliina en su papel como inhibidor de la replicación del virus SARS-CoV-2, se analizaron las configuraciones óptimas ligando/receptor y la afinidad de unión de las moléculas con la M pro . La Figura 4 muestra la configuración astragalina/M pro y aliina/M pro donde las energías de unión son -8.52 kcal mol -1 y -6.77 kcal mol -1 , que son mejores puntuaciones que las reportadas anteriormente de -4.3 kcal mol -1 y -7.9 kcal mol -1 (Chebaibi et al 2021;Vicidomini, Roviello, and Roviello 2021). Adicionalmente, se realizó el mapa 2D para poder visualizar las interacciones específicas que están ocurriendo para cada configuración.…”

“…Además, es posible realizar la búsqueda de los fármacos en fuentes naturales ya que aportan una variedad de posibilidades a partir de los metabolitos con actividad biológica que contienen (Arodola and Soliman 2017). En este sentido, se ha observado que los compuestos tiosulfonatos de alilo como aliina, son responsables de la actividad antiviral de allium sativum (Nikolić et al 2012) Teóricamente, se ha estudiado el acoplamiento molecular de aliina con los receptores reguladores de la insulina aldosa reductasa, dipeptidil peptidasa-4 y la glicogenositasa cinasa (Roy, Nazeem, and Abida 2017) y su afinidad de unión a la proteasa principal del ciclo de replicación viral del SARS-CoV-2 donde se obtuvo un valor de ∆G igual a -4.3 Kcal mol -1 (Chebaibi et al 2021).…”