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Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach

Rajagopal et al., Future Journal of Pharmaceutical Sciences, doi:10.1186/s43094-020-00126-x
Oct 2020  
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In Silico study of several phytochemical compounds from Curcuma longa (turmeric) and Andrographis paniculata for their potential activity against COVID-19 by targeting the SARS-CoV-2 main protease. Molecular docking analysis found the turmeric compounds cyclocurcumin and curcumin and the Andrographis paniculata compounds andrographolide and dihydroxy dimethoxy flavone bind significantly stronger to the SARS-CoV-2 protease compared to hydroxychloroquine, with favorable ADMET properties. The ligands exhibited similar binding modes, with key interactions mediated by several conserved residues in the protease active site. MM-GBSA binding energy calculations further confirmed the stability of the ligand-protease complexes. Overall, the turmeric and Andrographis paniculata compounds show promising in silico activity against the SARS-CoV-2 protease, warranting further in vitro and in vivo evaluation of their potential benefits for COVID-19 treatment.
9 preclinical studies support the efficacy of andrographolide for COVID-19:
Study covers curcumin and andrographolide.
Rajagopal et al., 16 Oct 2020, peer-reviewed, 4 authors. Contact: rkalirajan@ymail.com (corresponding author), rkalirajan@jssuni.edu.in.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperAndrographol..All
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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