Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2025 Jul-Aug;16(4):101161.
doi: 10.1016/j.jaim.2025.101161. Epub 2025 Jun 23.

Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients

Akash G Kendre  1 , Akash Dey  2 , Ramadas Maganti  3 , Sumit Srivastava  4 , Sanjay M Jachak  2 , Prasad V Bharatam  5
Affiliations

Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients

Akash G Kendre et al. J Ayurveda Integr Med. 2025 Jul-Aug.

Abstract

Background: Ayurveda provided many innovative solutions during the COVID-19 pandemic. It is important to explore the phytochemical constituents in effective Ayurvedic formulations.

Objective: The main aim of the work is to identify active phytoconstituents from five Ayurvedic formulations employed in treating COVID-19 patients in an Ayurvedic hospital.

Material and methods: Pharmacoinformatics technologies were employed in this study. The chemoinformatics, 3D molecular structure building, and molecular docking of 967 compounds on eight different macromolecular viral targets associated with SARS-CoV-2 were carried out using GLIDE software. Molecular dynamics simulations were also performed. SwissADME web server was employed to determine the physicochemical, lipophilicity and absorption, distribution, metabolism, and excretion (ADME) parameters.

Results: The molecular docking results indicate that quercetin-3-O-arabinoglucoside, quercetin-3,7-O-diglucoside, glycyrrhizin, calceolarioside B, mucic acid-2-gallate, protodioscin and indioside D are the phytochemicals which effectively bind to eight of the proteins of SARS-CoV-2 virus and these may be treated as new lead compounds for multi-target drug discovery for SARS-CoV-2 inhibition. MD simulations helped in identifying five leads out of seven chosen from docking analysis.

Conclusion: Five Ayurvedic formulations were used to treat respiratory illnesses associated with COVID-19. Five phytoconstituents present in these formulations were identified as leads by employing pharmacoinformatics techniques.

Keywords: Ayurinformatics; Ayurvedic formulations; MM-GBSA; Molecular docking; Molecular dynamics; Pharmacoinformatics; Phytochemicals; SARS-CoV-2.

PubMed Disclaimer

Figures

Fig. 1
Fig. 1
The 2D and 3D figures of the molecular docking poses of quercetin-3-O-arabinoglucoside in the active site cavity of Mpro (Emodel score: −86.27).
Fig. 2
Fig. 2
The 2D and 3D figures of the molecular docking poses of quercetin-3,7-O-diglucoside in the active site cavity of exoribonuclease (Emodel score: −118.27).
Fig. 3
Fig. 3
2D structures of selected seven compounds as multi-target agents from Ayurinformatics.
Fig. 4
Fig. 4
RMSD of Protein backbone with 7 hit phytochemicals and cordifolioside A as reference.
Fig. 5
Fig. 5
RMSF Plot of Main protease in complex with top 7 phytochemical hit ligands.
See this image and copyright information in PMC

Similar articles

  • Prescription of Controlled Substances: Benefits and Risks.
    Preuss CV, Kalava A, King KC. Preuss CV, et al. 2025 Jul 6. In: StatPearls [Internet]. Treasure Island (FL): StatPearls Publishing; 2025 Jan–. 2025 Jul 6. In: StatPearls [Internet]. Treasure Island (FL): StatPearls Publishing; 2025 Jan–. PMID: 30726003 Free Books & Documents.
  • The effect of sample site and collection procedure on identification of SARS-CoV-2 infection.
    Davenport C, Arevalo-Rodriguez I, Mateos-Haro M, Berhane S, Dinnes J, Spijker R, Buitrago-Garcia D, Ciapponi A, Takwoingi Y, Deeks JJ, Emperador D, Leeflang MMG, Van den Bruel A; Cochrane COVID-19 Diagnostic Test Accuracy Group. Davenport C, et al. Cochrane Database Syst Rev. 2024 Dec 16;12(12):CD014780. doi: 10.1002/14651858.CD014780. Cochrane Database Syst Rev. 2024. PMID: 39679851 Free PMC article.
  • Physical interventions to interrupt or reduce the spread of respiratory viruses.
    Jefferson T, Dooley L, Ferroni E, Al-Ansary LA, van Driel ML, Bawazeer GA, Jones MA, Hoffmann TC, Clark J, Beller EM, Glasziou PP, Conly JM. Jefferson T, et al. Cochrane Database Syst Rev. 2023 Jan 30;1(1):CD006207. doi: 10.1002/14651858.CD006207.pub6. Cochrane Database Syst Rev. 2023. PMID: 36715243 Free PMC article.
  • Signs and symptoms to determine if a patient presenting in primary care or hospital outpatient settings has COVID-19.
    Struyf T, Deeks JJ, Dinnes J, Takwoingi Y, Davenport C, Leeflang MM, Spijker R, Hooft L, Emperador D, Domen J, Tans A, Janssens S, Wickramasinghe D, Lannoy V, Horn SRA, Van den Bruel A; Cochrane COVID-19 Diagnostic Test Accuracy Group. Struyf T, et al. Cochrane Database Syst Rev. 2022 May 20;5(5):CD013665. doi: 10.1002/14651858.CD013665.pub3. Cochrane Database Syst Rev. 2022. PMID: 35593186 Free PMC article.
  • Rapid, point-of-care antigen tests for diagnosis of SARS-CoV-2 infection.
    Dinnes J, Sharma P, Berhane S, van Wyk SS, Nyaaba N, Domen J, Taylor M, Cunningham J, Davenport C, Dittrich S, Emperador D, Hooft L, Leeflang MM, McInnes MD, Spijker R, Verbakel JY, Takwoingi Y, Taylor-Phillips S, Van den Bruel A, Deeks JJ; Cochrane COVID-19 Diagnostic Test Accuracy Group. Dinnes J, et al. Cochrane Database Syst Rev. 2022 Jul 22;7(7):CD013705. doi: 10.1002/14651858.CD013705.pub3. Cochrane Database Syst Rev. 2022. PMID: 35866452 Free PMC article.
See all similar articles

References

    1. Hastie C.E., Lowe D.J., McAuley A., Mills N.L., Winter A.J., Black C., et al. Natural history of long-COVID in a nationwide, population cohort study. Nat Commun. 2023;14(1):1–10. doi: 10.1038/s41467-023-39193-y. - DOI - PMC - PubMed
    1. Andersen K.G., Rambaut A., Lipkin W.I., Holmes E.C., Garry R.F. The proximal origin of SARS-CoV-2. Nat Med. 2020;26(4):450–452. doi: 10.1038/s41591-020-0820-9. - DOI - PMC - PubMed
    1. Perez-Guzman P.N., Knock E., Imai N., Rawson T., Elmaci Y., Alcada J., et al. Epidemiological drivers of transmissibility and severity of SARS-CoV-2 in England. Nat Commun. 2023;14(1):1–9. doi: 10.1038/s41467-023-44062-9. - DOI - PMC - PubMed
    1. Fu L., Wang B., Yuan T., Chen X., Ao Y., Fitzpatrick T., et al. Clinical characteristics of coronavirus disease 2019 (COVID-19) in China: a systematic review and meta-analysis. J Infect. 2020;80(6):656–665. doi: 10.1016/j.jinf.2020.03.041. - DOI - PMC - PubMed
    1. Kaur S.P., Gupta V. COVID-19 Vaccine: a comprehensive status report. Virus Res. 2020;288 doi: 10.1016/j.virusres.2020.198114. - DOI - PMC - PubMed

LinkOut - more resources