SARS-CoV-2 Inhibitors from Nigella Sativa

Abstract

The recently encountered severe acute respiratory syndrome coronavirus 2 creates huge predicaments among various countries. Lack of specific treatment of COVID-19 disease demands urgency in drug design against SARS-CoV-2 targets. Nigella sativa the miraculous herb native to South and Southwest Asia and belonging to the family Ranunculaceae, due to its beneficial bioactive properties, was used by us for performing in silico study to analyze the potential of its compounds so that they can target and inhibit SARS-COV-2 proteins including its main protease, the papain-like protease, its helicase, and also the RNA-dependent RNApolymerase, RNA-binding protein, Endoribonuclease, receptor-binding domain, and the RNA-binding domain of nucleocapsid phosphoprotein. The procedure of molecular docking was done with the help of AutoDock–Vina 1.1.2. and along with it the ADMET properties of the best suited ligands were found and Lipinski screening was performed. Among 58 ligands screened, various compounds showed binding energy less than the standard drug chloroquine. Three compounds alpha-hederin, rutin, and nigellamine A2 had the least binding energy with the specific SARS-Cov-2 proteins suggesting their best potential as SARS-CoV-2 inhibitor. Hence, in the future, studies including the in vitro and also the in vivo studies can be carried out for analyzing their true potential and encourage use of nutraceuticals like Nigella sativa to inhibit this virus.

Inhibitory Activity of Saussurea costus Extract against Bacteria, Candida, Herpes, and SARS-CoV-2

“…As sterols interact with the active site, they can be promising candidates, particularly oxygenous tetrahydroxy sterol, which has a high tendency to form hydrogen bonds. Schiff base ligands have been shown to inhibit M pro in previous studies [ 54 ] as well as caffeine [ 54 , 55 ], nethylxanthines [ 56 ], natural product isolates [ 57 ], glycyrrhizin [ 58 ], ML188 [ 59 ], pyrimidonic and pyridonic pharmaceuticals [ 60 , 61 ], kaempferol [ 62 ], fungal natural products [ 63 ], marine natural compounds [ 64 ], Ceftazidime [ 65 ], hepatitis C virus protease drugs [ 66 ], and other inhibitors [ 67 , 68 , 69 , 70 , 71 , 72 ]. In our molecular docking study, these natural compounds were identified as potential M pro inhibitors.…”

Exploring the possible molecular targeting mechanism of Saussurea involucrata in the treatment of COVID-19 based on bioinformatics and network pharmacology

“…When the expression of GSK3B increases, it will simultaneously increase the expression of IL6 and TNF. Studies showed that the upregulation of inflammatory factors such as IL6, IL1B, and TNF reduced the expression of ACE2 [ 58 ], while the latest SARS-CoV-2 virus did not. Therefore, taking oral preparations made from SAIN or the single-use of Jaceosidin can effectively prevent SARS-CoV-2 infection.…”

In vitro Genotoxicity and In silico Docking Analyses of the Essential Oils of Thuja orientalis

“…[44] However, the binding energy to viral proteins has been low. [45] Colorimetric tests revealed the presence of toxic effects of alloaromadendrene component on breast cancer cells in 96-hour applications. On the other hand, the compound, which is also known to cause repellent activity is also reported to have larvicidal activity.…”