Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach
Kalirajan Rajagopal, Potlapati Varakumar, Aparma Baliwada, Gowramma Byran
Future Journal of Pharmaceutical Sciences, doi:10.1186/s43094-020-00126-x
Background: In early 2020, many scientists are rushing to discover novel drugs and vaccines against the coronavirus, and treatments for COVID-19, because coronavirus disease 2019 (COVID-19), a life-threatening viral disease, affected first in China and quickly spread throughout the world. In this article, in silico studies have been performed to explore the binding modes of chemical constituents for natural remedies like Curcuma longa (turmeric) and Andrographis paniculata against COVID-19 (PDB ID 5R82) targeting coronavirus using Schrodinger suit 2019-4. The molecular docking studies are performed by the Glide module, in silico ADMET screening was performed by the QikProp module, and binding energy of ligands was calculated using the Prime MM-GB/SA module. Results: The chemical constituents from turmeric like cyclocurcumin and curcumin and from Andrographis paniculata like andrographolide and dihydroxy dimethoxy flavone are significantly binding with the active site of SARS CoV-2 main protease with Glide score more than -6 when compared to the currently used drugs hydroxychloroquine (-5.47) and nelfinavir (-5.93). When compared to remdesivir (-6.38), cyclocurcumin from turmeric is significantly more active. The docking results of the compounds exhibited similar mode of interactions with SARS CoV-2. Main protease and the residues THR24, THR25, THR26, LEU27, SER46, MET49, HIE41, GLN189, ARG188, ASP187, MET165, HIE164, PHE181, and THR54 play a crucial role in binding with ligands. Conclusion: Based on in silico investigations, the chemical constituents from turmeric like cyclocurcumin and curcumin and from Andrographis paniculata like andrographolide and dihydroxy dimethoxy flavone, significantly binding with the active site of SARS CoV-2 main protease, may produce significant activity and be useful for further development.
Abbreviations COVID-19: Coronavirus disease 2019; MM-GBSA: Molecular mechanicsgeneralized Born surface area; PDB: Protein data bank; OPLS3: Optimized potentials for liquid simulations; XP: Extra precision
Authors' contributions The authors KR and GB contributed to the technical and preparation of the manuscript. PV and BA contributed to the collection of literature and preparation of the manuscript. All authors have read and approved the manuscript and ensure that this is the case.
Ethics approval and consent to participate Not applicable
Consent for publication Not applicable
Competing interests The authors have no competing interests to declare.
Publisher's Note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
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