Pharmacokinetics and Molecular Docking Study of Siddha Polyherbal Preparation Shailam Against COVID-19 Mutated s Gene

Rajalakshmi Shanmugavelan1 and Mohamed Musthafa M2* 

1Siddha Clinical Research Unit, Under Central Council for Research in Siddha, Tirupati, Andhra Pradesh, India
2Department of Sirappu Maruthuvam, Govt. Siddha Medical College, Chennai, Tamil Nadu, India


Corresponding Author: [email protected]; Tel: 9585600845
Recieved Date: 09 January 2022; Accepted Date: 03 April 2022; Published Date: 03 May
Citation: Rajalakshmi S and Musthafa MM, Pharmacokinetics and Molecular Docking Study of Siddha Polyherbal Preparation Shailam Against COVID-19 Mutated s Gene.Trop J Nat Prod Res. 2022; 6(4): 502-513 http://www.doi.org/10.26538/tjnpr/v6i4.8
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© 2022 Rajalakshmi and Musthafa. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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ABSTRACT

COVID-19 is a deadly disease; at the time of the first COVID-19 wave (January 2020 to November 2020), so many deaths were reported worldwide. There were no standard conventional treatments and vaccines, so the whole world turned to traditional medicine. Siddha system of medicine is one of the traditional medicines practiced in the southern part of India. Shailam is a polyherbal formulation (licence no. 1189/25D) which was analyzed by molecular docking, with AutoDockVina software, against SARS-CoV-2 Spike Protein (PDB ID 7DDD). Absorption, distribution, metabolism, and excretion (ADME) properties were also recorded for Shailams phytocompounds using the online SwissADME tool. The results of the molecular docking study showed that the phytocompounds, like Caryophyllene, Aspidospermidin-17-ol, N,N Dibenzylidene-3,3-dichlorobenzidine, Beta-selinene, Curzerene, Germacrene B, Spathulenol, had the highest docking scores: -6.6 Kcal/mol, -8.8 Kcal/mol, -8.7 Kcal/mol, -6.2 Kcal/mol, -6.0 Kcal/mol, -6.6 Kcal/mol, -6.5  Kcal/mol, respectively, and the scores fall within the docking score range of the four standard conventional drugs; Azithromycin, Hydroxychloroquinone, Ivermectin, and Remdesivir which had binding energies of 7.7 Kcal/mol, -5.9 Kcal/mol, -9.2 Kcal/mol, and -7.5 Kcal/mol, respectively. ADME analysis predicted that all of Shailams phytocompounds met four Lipinskis rule of five and have a higher bioavailability score (0.55) as compared to standard conventional drugs, Azithromycin, Hydroxychloroquinone, Ivermectin, and Remdesivir (0.17). Twelve of Shailams phytochemical compounds have high GIT absorption and can cross the blood–brain barrier (BBB). In conclusion, Shailams phytocompounds show a good docking score and ADME property against SARS-CoV-2 Spike Protein (PDB ID 7DDD) as compared to standard conventional drugs

Keywords: Siddha medicine, COVID-19, Herbal medicine, Alternative medicine, Traditional medicine.
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ISSN: 2616-0684 (Print)
ISSN: 2616-0692 (Online)
DOI: 10.26538/tjnpr
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