Skip to main content

Molecular docking and ADMET-based mining of terpenoids against targets of type-II diabetes


Despite the availability of various medicines for the treatment of diabetes, plant-based drugs draw special attention due to their low cost and lesser side effects. The rhizomes of plant Hedychium coronarium have been reported for its anti-diabetic activity previously. In the present study, docking and computational ADME parameters of a few terpenoid ligands isolated from the above-mentioned plant against two control molecules (Sitagliptin, Metformin) were compared. The retrieved docked images indicated the docking sites in the target protein. Out of the five compounds, Digoxigenin monodigitoxoside has shown the best docking result. The LD50 of this compound is very similar to control and lower than others. This in silico study confirmed that terpenoids present in the plant rhizome are a potent drug candidate for the treatment of type-II diabetes. We have identified a few best-fit terpenoid molecules against identified targets using in silico studies, which may give new drugs to combat type-II diabetes after wet-lab validation.

This is a preview of subscription content, access via your institution.

Fig. 1
Fig. 2
Fig. 3


  • Elekofehintia OO, Ejelonu OC, Kamdem JP, Akinlosotu OB, Famuti A et al (2018) Discovery of potential visfatin activators using in silico docking and ADME predictions as therapy for type 2 diabetes. J Basic Appl Sci 7:241–249

    Google Scholar 

  • Friesner RA, Murphy RB, Repasky MP, Frye LL, Greenwood JR, Halgren TA et al (2006) Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein−ligand complexes. J Med Chem 49:6177–6196

    Article  Google Scholar 

  • Giacco F, Brownlee M (2010) Oxidative stress and diabetic complications. Circ Res 107:1058–1070

    Article  Google Scholar 

  • Halgren TA (2009) Identifying and characterizing binding sites and assessing druggability. J Chem Inf Model 49:377–389

    Article  Google Scholar 

  • Jha A, Kumar A (2018) Deciphering the role of sodium lignosulfonate against Candida spp. as persuasive anticandidal agent. IJBM 107:1212–1219

    Google Scholar 

  • Kiem PV, Thi N, Thuy K, Le H, Anh T, Xuan N, Ho Y (2011) Chemical constituents of the rhizomes of Hedychium coronarium and their inhibitory effect on the pro-inflammatory cytokines production LPS-stimulated in bone marrow-derived dendritic cells. Bioorg Med Chem Letter 21:7460–7465

    Article  Google Scholar 

  • Nisha CM, Kumar A, Vimal A, Bai BM, Pal D, Kumar A (2016) Docking and ADMET prediction of few GSK-3 inhibitors divulges 6-bromoindirubin-3-oxime as a potential inhibitor. J Mol Graph Model 65:100–107

    Article  Google Scholar 

  • Ntie-Kang F (2013) An in silico evaluation of the ADMET profile of the StreptomeDB database. SpringerPlus 2:353–364

    Article  Google Scholar 

  • Panigrahy SK, Bhatt R, Kumar A (2017a) Antioxidant potentials of successive solvent extracts from the unexplored Hedhychium coronarium rhizome. J Food Sci Technol 54:3297–3306

    Article  Google Scholar 

  • Panigrahy SK, Bhatt R, Kumar A (2017b) Reactive oxygen species: sources, consequences and targeted therapy in type 2 diabetes. J Drug Target 25:93–101

    Article  Google Scholar 

  • Panigrahy SK, Kumar A, Bhatt R (2019) In vitro and in vivo anti-diabetic activity of fractions obtained from the unexplored Hedychium coronarium rhizome. Proc Natl Acad Sci Biol Sci India Sect B Biol Sci.

    Article  Google Scholar 

  • Panigrahy SK, Kumar A, Bhatt R (2020) Hedychium coronarium rhizomes: promising anti-diabetic and natural inhibitor of α-amylase and α-glucosidase. J Diet Suppl 17:81–87

    Article  Google Scholar 

  • Rathore PK, Arathy V, Attimarad VS, Kumar P, Roy S (2016) In-silico analysis of gymnemagenin from Gymnema sylvestre (Retz.) R.Br. with targets related to diabetes. J Theor Biol 391:95–101

    Article  Google Scholar 

  • Sastry GM, Adzhigirey M, Day T, Annabhimoju R, Sherman W (2013) Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments. J Comput Aided Mol Des 27:221–234

    Article  Google Scholar 

  • Sharma P, Joshi T, Joshi T, Chandra S, Tamta S (2019) In silico screening of potential antidiabetic phytochemicals from Phyllanthus emblica against therapeutic targets of type 2 diabetes. J Ethnopharmacol 248:112268

    Article  Google Scholar 

  • Tubert-Brohman I, Sherman W, Repasky M, Beuming T (2013) Improved docking of polypeptides with glide. J Chem Inf Model 53:1689–1699

    Article  Google Scholar 

Download references


Authors are thankful to the Department of Biotechnology, NIT Raipur for the in silico study. Financial assistance to SKP as JRF for Ph.D. from University Grants Commission (UGC), New Delhi, India is gratefully acknowledged.

Author information

Authors and Affiliations


Corresponding authors

Correspondence to Renu Bhatt or Awanish Kumar.

Ethics declarations

Conflict of interest

The authors declare no conflict of interest.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Panigrahy, S.K., Jha, A., Bhatt, R. et al. Molecular docking and ADMET-based mining of terpenoids against targets of type-II diabetes. Netw Model Anal Health Inform Bioinforma 9, 21 (2020).

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • DOI:


  • Diabetes
  • Digoxigenin monodigitoxoside
  • Docking