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Article

Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from Saussurea costus Herb against Main Protease of SARS-CoV-2

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Deanship of Scientific Research, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box 90905, Riyadh 11623, Saudi Arabia
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Department of Physics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box 90905, Riyadh 11623, Saudi Arabia
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Alawia Imam Institute for Pharmaceutical Research and Development, University of Medical Science and Technology, Khartoum 11115, Sudan
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Savola Edible Oils, Khartoum 11115, Sudan
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Biotechnology Department, Facultad de Ciencias Químicas, Universidad Nacional de Asunción, San Lorenzo 111421, Paraguay
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Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia
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Department of Science Laboratories, College of Science and Arts, Qassim University, Ar Rass 51921, Saudi Arabia
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Author to whom correspondence should be addressed.
Academic Editors: Sokcheon Pak and Soo Liang Ooi
Molecules 2022, 27(15), 4908; https://doi.org/10.3390/molecules27154908
Received: 20 March 2022 / Revised: 30 June 2022 / Accepted: 12 July 2022 / Published: 1 August 2022
(This article belongs to the Special Issue A Feasible Approach for Natural Products to Treatment of Diseases)
Siddha medicine is one of the oldest medical systems in the world and is believed to have originated more than 10,000 years ago and is prevalent across ancient Tamil land. It is undeniable that inhibitor preferences rise with increasing solubility in water due to the considerations pertaining to the bioavailability and the ease of which unabsorbed residues can be disposed of. In this study, we showed the phytochemical discrimination of Saussurea costus extracted with water at room temperature as a green extraction procedure. A total of 48 compounds were identified using gas chromatography-mass spectrometry (GC-MS). The fatty acids had a high phytochemical abundance at 73.8%, followed by tannins at 8.2%, carbohydrates at 6.9%, terpenoids at 4.3%, carboxylic acids at 2.5%, hydrocarbons at 2.4%, phenolic compounds at 0.2%, and sterols at 1.5%. Of these compounds, 22 were docked on the active side and on the catalytic dyad of His41 and Cys145 of the main protease of SARS-CoV-2 (Mpro). Eight active inhibitors were carbohydrates, five were fatty acids, three were terpenoids, two were carboxylic acids, one was a tannin, one was a phenolic compound, and one was a sterol. The best inhibitors were 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl), Andrographolide, and delta.4-Androstene-3.beta.,17.beta.-diol, with a binding affinity that ranged from −6.1 kcal/mol to −6.5 kcal/mol. The inhibitory effect of Saussurea costus of SARS-CoV-2 entry into the cell was studied using a pseudovirus with Spike proteins from the D614G variant and the VOC variants Gamma and Delta. Based on the viral cycle of SARS-CoV-2, our results suggest that the Saussurea costus aqueous extract has no virucidal effect and inhibits the virus in the events after cell entry. Furthermore, the biological activity of the aqueous extract was investigated against HSV-1 virus and two bacterial strains, namely Staphylococcus aureus ATCC BAA 1026 and Escherichia coli ATCC 9637. According to this study, an enormous number of water-soluble inhibitors were identified from Saussurea costus against the Mpro, and this is unprecedented as far as we know. View Full-Text
Keywords: coronavirus SARS-CoV-2; COVID-19; main protease; Saussurea costus; molecular docking; GC-MS profiling coronavirus SARS-CoV-2; COVID-19; main protease; Saussurea costus; molecular docking; GC-MS profiling
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MDPI and ACS Style

Idriss, H.; Siddig, B.; Maldonado, P.G.; Elkhair, H.M.; Alakhras, A.I.; Abdallah, E.M.; Torres, P.H.S.; Elzupir, A.O. Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from Saussurea costus Herb against Main Protease of SARS-CoV-2. Molecules 2022, 27, 4908. https://doi.org/10.3390/molecules27154908

AMA Style

Idriss H, Siddig B, Maldonado PG, Elkhair HM, Alakhras AI, Abdallah EM, Torres PHS, Elzupir AO. Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from Saussurea costus Herb against Main Protease of SARS-CoV-2. Molecules. 2022; 27(15):4908. https://doi.org/10.3390/molecules27154908

Chicago/Turabian Style

Idriss, Hajo, Babeker Siddig, Pamela González Maldonado, H. M. Elkhair, A. I. Alakhras, Emad M. Abdallah, Pablo Hernán Sotelo Torres, and Amin O. Elzupir. 2022. "Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from Saussurea costus Herb against Main Protease of SARS-CoV-2" Molecules 27, no. 15: 4908. https://doi.org/10.3390/molecules27154908

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