Zingiber officinale: Ayurvedic Uses of the Plant and In Silico Binding Studies of Selected Phytochemicals With Mpro of SARS-CoV-2

Abstract

Among the large number of plants that are part of the Ayurvedic system of medicine in India and Bangladesh, Zingiber officinale Roscoe (Zingiberaceae), or ginger in English, holds a special place and is often referred to as “Mahaushadha” (great medicine) and “Vishvabhesaja” (worldwide or universal herb) to signify its special status. The plant and particularly its rhizomes are used both in the raw and dry form for the relief of a multitude of disorders. Since a number of these disorders occur in patients infected with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), it was of interest to perform in silico studies (molecular docking) to evaluate the binding affinities of a number of constituents of Zingiber officinale with the 3C-like protease or main protease (Mpro) of SARS-CoV-2, which plays an essential role in the cleavage of viral polyproteins and subsequent viral replication. Our studies indicated that 2 of the compounds present in ginger, namely, chlorogenic acid and hesperidin, had high binding affinities for Mpro with predicted binding energies of −7.5 and −8.3 kcal/mol. The two-dimensional and three-dimensional interactions also showed that, while chlorogenic acid interacts with one of the His41 amino acids of the catalytic dyad of Mpro, hesperidin interacts with the other amino acid Cys145, which can account for their predicted high binding energies and, therefore, possibly can inhibit Mpro activity. Taken together, our findings indicate that ginger, besides alleviating the symptoms induced by SARS-CoV-2, may also play a role in inhibiting the virus.

Pharmacological Significance of Hesperidin and Hesperetin, Two Citrus Flavonoids, as Promising Antiviral Compounds for Prophylaxis Against and Combating COVID-19

“…The combination of hydrophobic bonding with Phe140 and Met165, along with interaction with Cys145, would create a favorable situation for blocking the entry of any other compound to the catalytic site and possibly accounts for the predicted higher binding affinity observed for hesperidin. 192 Binding With PL pro Another essential protease for the cleavage of the viral polyproteins is the PL pro , a cysteine protease with a classical Cys-His-Asp catalytic triad (Cys112, His273, Asp287), which cleaves the viral polyprotein, releasing NSP1, NSP2, and NSP3. 192,193 Computational approaches have also been used to predict potential SARS-CoV-2 PL pro inhibitors.…”

“…192 Binding With PL pro Another essential protease for the cleavage of the viral polyproteins is the PL pro , a cysteine protease with a classical Cys-His-Asp catalytic triad (Cys112, His273, Asp287), which cleaves the viral polyprotein, releasing NSP1, NSP2, and NSP3. 192,193 Computational approaches have also been used to predict potential SARS-CoV-2 PL pro inhibitors. In a study for screening the preferential binding affinity of artemisinin, hesperidin, and chloroquine, Tomic et al 167 found that hesperidin had the highest binding score (−10.08 kcal/mol for PL pro ; PDB:6W9C).…”

“…The combination of hydrophobic bonding with Phe140 and Met165, along with interaction with Cys145, would create a favorable situation for blocking the entry of any other compound to the catalytic site and possibly accounts for the predicted higher binding affinity observed for hesperidin. 192…”

Ginger–a potential source of therapeutic and pharmaceutical compounds

“…A structurebased molecular docking study found that ginger phytocompounds like 8-Gingerol, 10-Gingerol, and 6-Gingerol are potent inhibitors of PLpro, with high affinity for binding (Goswami, et al, 2020). Ginger components were shown to have high binding affinity to the protease (Mpro) of CoV-2, the virus that causes SARS (Jahan et al, 2021).…”

Effect of Salvia officinalis and Zingiber officinaler Extracts on Some Physiological and Biochemical Parameters of Mice

“…Several major components of sage essential oil were eucalyptol, (+) -The chemical composition is as follows: 14.46% 2-bornanone; 14.33% alpha-pinene; 14.00% beta-pinene; 7.53% camphene; 6.27% alpha-pinene. [10,11] Zingiber, the scientific name for ginger, is a perennial plant in the family Zingiberaceae. roots.…”