PJB-2022-178
In-silico analysis of turmeric as an anti-inflammatory agent against ACE2 receptor
Namal Khan, Sahar Fazal, Rabbiah Manzoor Malik, Shumaila Azam, Attiya Kanwal, Zabta Khan Shinwari, Afnan Khan Shinwari and Sohail Ahmad Jan
Abstract
Turmeric (Curcuma longa) is a rhizome containing the perennial plant of the ginger family. Turmeric is used for its medicinal properties in almost all diseases. With the increasing drug resistance problem, the interest to explore natural products with medicinal properties is increasing. The purpose of this research work is to find out the compounds from turmeric that can be used as anti-inflammatory agents. These compounds of turmeric were found in the literature that reported their presence in the treatment of inflammation. Protein PDB ID is 1R42. 1R42 was selected from studying its role in inflammation in humans for this research work. A protein three-dimensional structure was prepared for molecular docking. Molecular docking was performed for this purpose and after that selected compounds of turmeric for Angiotensin Converting Enzyme 2 (ACE2) protein were tested against the pharmacokinetics properties. Selected turmeric compounds that pass Lipinski’s rule for oral bioavailable drugs for inflammation are Curcumin, Demethylcurcumin,1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxy-3-Methoxyphenyl) Hepta-1,6-diene-3, 5-Dione, (E)-Ferulic Acid, Vanillic Acid, Carvacrol, (E)-Carveol, E-4-(4-Hydroxy-3-Methoxyphenyl)-3-Buten-2-One, Vanillin, (Z)-Ferulic Acid, Thymol and Terpinen-4-Ol. These 12 compounds can be further validated on animal models to provide new treatment for inflammation in the body
To Cite this article:
Khan, N., S. Fazal, R.M. Malik, S. Azam, A. Kanwal, Z.K. Shinwari, A.K. Shinwari and S.A. Jan. 2023. In-silico analysis of turmeric as an anti-inflammatory agent against ACE2 receptor. Pak. J. Bot., 55(2): DOI: http://dx.doi.org/10.30848/PJB2023-2(41)
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