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Combination of system biology to probe the anti-viral activity of andrographolide and its derivative against COVID-19

Khanal et al., RSC Advances, doi:10.1039/D0RA10529E
Dec 2021  
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In Silico study showing that andrographolide and 14-deoxy-11,12-didehydroandrographolide from Andrographis paniculata modulate immune pathways and bind to SARS-CoV-2 papain-like protease, main protease, and spike protein. Authors find that both compounds regulate immune pathways including chemokine signaling, Rap1 signaling, and cytokine-cytokine receptor interaction. Molecular docking predicts that andrographolide binds more strongly than 14-deoxy-11,12-didehydroandrographolide to the viral proteins, with hydrogen bonding to key residues.
16 preclinical studies support the efficacy of andrographolide for COVID-19:
Khanal et al., 31 Dec 2021, peer-reviewed, 9 authors. Contact:,
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperAndrographol..All
Combination of system biology to probe the anti-viral activity of andrographolide and its derivative against COVID-19
Pukar Khanal, Yadu Nandan Dey, Rajesh Patil, Rupesh Chikhale, Manish M Wanjari, Shailendra S Gurav, B M Patil, Bhavana Srivastava, Sudesh N Gaidhani
RSC Advances, doi:10.1039/d0ra10529e
The present study aimed to investigate the binding affinity of andrographolide and its derivative i.e., 14deoxy-11,12-didehydroandrographolide with targets related to COVID-19 and their probable role in regulating multiple pathways in COVID-19 infection. SMILES of both compounds were retrieved from the PubChem database and predicted for probably regulated proteins. The predicted proteins were queried in STRING to evaluate the protein-protein interaction, and modulated pathways were identified concerning the KEGG database. Drug-likeness and ADMET profile of each compound was evaluated using MolSoft and admetSAR 2.0, respectively. Molecular docking was carried using Autodock 4.0. Andrographolide and its derivative were predicted to have a high binding affinity with papain-like protease, coronavirus main proteinase, and spike protein. Molecular dynamics simulation studies were performed for each complex which suggested the strong binding affinities of both compounds with targets. Network pharmacology analysis revealed that both compounds modulated the immune system by regulating chemokine signaling, Rap1 signaling, cytokine-cytokine receptor interaction, MAPK signaling, NF-kappa B signaling, RAS signaling, p53 signaling, HIF-1 signaling, and natural killer cellmediated cytotoxicity. The study suggests strong interaction of andrographolide and 14-deoxy-11,12didehydroandrographolide against COVID-19 associated target proteins and exhibited different immunoregulatory pathways.
Author contributions MMW and BMP: conceptualization, supervision, investigation; RVC and RBP: molecular docking and dynamics studies; PK and YDD: network pharmacology and analysis; SNG and BV: methodology, soware data analysis; SSG and RBP: writing-original dra preparation; MMW and SSG: formal analysis, visualization, reviewing and editing. Ethical statement This study doesn't include any animal or human study. Conflicts of interest The authors declare no competing interests.
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