Camphor, Artemisinin and Sumac Phytochemicals as inhibitors against COVID-19: Computational approach

Abstract

Covid-19 is an emerging infectious disease caused by coronavirus SARS-CoV-2. Due to the rapid rise in deaths resulted from this infection all around the world, the identification of drugs against this new coronavirus is an important requirement. Among the drugs that can fight this type of infection; natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, Camphor, Artemisinin and 14 Sumac phytochemicals were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). We have also performed molecular dynamic simulation at 100 ns with MM-GBSA/PBSA analysis for the structures with the best affinity in the binding site of the studied enzyme (Hinokiflavone and Myricetin) after docking calculations to consider parameters like RMSD, covariance, PCA, radius of gyration, potential energy, temperature and pressure. The result indicates that Hinokiflavone and Myricetin are the structures with best affinity and stability in the binding site of the studied enzyme and they respect the conditions mentioned in Lipinski’s rule and have acceptable ADMET proprieties; so, these compounds have important pharmacokinetic properties and bioavailability, and they could have more potent antiviral treatment of COVID-19 than the other studied compounds.

A Preliminary Investigation on the Antihepatotoxic Activity of <i>Artemisia pallens</i> Leaves in the Diclofenac-Treated – <i>Pangasius</i> Sps

“…Analogous changes were observed in our previous research on the liver tissues of Pangasius Sp exposed to phenol, clofibrate and norfloxacin [32,33]. Furthermore, artemisinin is known to have antibacterial, antifungal, anti leishmanial, antioxidant, antitumor, and anti-inflammatory activity [12,13].…”

“…has been broadly used for treating antiviral diseases [11]. Furthermore, this compound is also notable to procure antibacterial, antifungal, antileishmanial, antioxidant, antitumor, antiinflammatory activities and other pharmacokinetic properties [12,13] by which this could be availed to reduce the toxic effects of the subjected chemical compound. Upon implementing this reverberation, the fish were parallelly maintained in other tanks with the same concentration of drugs simultaneously exposing the fish with the medium containing the herbal component, Artemisia pallens.…”

Artemisinins in Combating Viral Infections Like SARS-CoV-2, Inflammation and Cancers and Options to Meet Increased Global Demand

“…To combat infection by COVID-19, extracts from different medicinal plants (including from Artemisia spp.) have been tested against COVID-19 ( Bahrami et al, 2020 ; Bailly and Vergoten, 2020 ; Huang et al, 2020 ; Kapepula et al, 2020 ; Koshak and Koshak, 2020 ; Mani et al, 2020 ; Verma et al, 2020 ; Williamson and Kerimi, 2020 ; Belhassan et al, 2021 ; Hassanipour et al, 2021 ; Javed et al, 2021 ; Lyu et al, 2021 ; Nazrul Islam et al, 2021 ; Song et al, 2021 ).…”

Antiparasitic Drugs against SARS-CoV-2: A Comprehensive Literature Survey

“…However, the energy of bond of ART to the Spike was weaker compared to other antimalarial drugs such as CQ or MQ [ 126 , 127 ]. Concerning M Pro and thus a potential arrest of the viral replication ( Figure 2 ), the variable binding energies obtained indicate that M Pro is not an ART target [ 127 , 128 , 129 , 130 , 131 , 132 ], although the hybridization of ART with thymoquinone resulted in an amelioration of the affinity with the viral protease [ 133 ]. Additionally, relatively good affinities of ART to the papain-like protease [ 127 ] and the non-structural protein 1 (nsp1) [ 134 ] have also been reported ( Figure 2 ).…”