Identification of Anti-Cancer Targets of Eco-Friendly Waste Punica granatum Peel by Dual Reverse Virtual Screening and Binding Analysis

  • Usha, Talambedu (DBT-BIF facility, Department of Biotechnology, Maharani Lakshmi Ammanni College For Women) ;
  • Goyal, Arvind Kumar (Bamboo Technology, Bodoland University) ;
  • Lubna, Syed (DBT-BIF facility, Department of Biotechnology, Maharani Lakshmi Ammanni College For Women) ;
  • Prashanth, H.P. (Department of Biotechnology, Sapthgiri College of Engineering) ;
  • Mohan, T. Madhan (Biotechnology Information Centre, Department of Biotechnology) ;
  • Pande, Veena (Department of Biotechnology, Kumaun University) ;
  • Middha, Sushil Kumar (DBT-BIF facility, Department of Biotechnology, Maharani Lakshmi Ammanni College For Women)
  • Published : 2015.01.06


Background: Punica granatum (family: Lythraceae) is mainly found in Iran, which is considered to be its primary centre of origin. Studies on pomegranate peel have revealed antioxidant, anti-inflammatory, anti-angiogenesis activities, with prevention of premature aging and reducing inflammation. In addition to this it is also useful in treating various diseases like diabetes, maintaining blood pressure and treatment of neoplasms such as prostate and breast cancer. Objectives: In this study we identified anti-cancer targets of active compounds like corilagin (tannins), quercetin (flavonoids) and pseudopelletierine (alkaloids) present in pomegranate peel by employing dual reverse screening and binding analysis. Materials and Methods: The potent targets of the pomegranate peel were annotated by the PharmMapper and ReverseScreen 3D, then compared with targets identified from different Bioassay databases (NPACT and HIT's). Docking was then further employed using AutoDock pyrx and validated through discovery studio for studying molecular interactions. Results: A number of potent anti-cancerous targets were attained from the PharmMapper server according to their fit score and from ReverseScreen 3D server according to decreasing 3D scores. Conclusion: The identified targets now need to be further validated through in vitro and in vivo studies.


Punica granatum;ingredients;pharmMapper;reversescreen 3D;bioassay database;autodock pyrx


  1. Akbarpour V, Hemmati K, Sharifani M (2009). Physical and chemical properties of pomegranate (Punica granatum L) fruit in maturation stage. Am-Eurasian J Agri Env Sci, 6, 411-16.
  2. Aras A, Khokhar AR, Qureshi MZ, et al (2014). Targeting cancer with nano-bullets: curcumin, EGCG, resveratrol and quercetin on flying carpets. Asian Pac J Cancer Prev, 15, 3865-71.
  3. Bhattacharjee B, Vijayasarathy S, Karunakar P, et al (2012). Comparative reverse screening approach to identify potential anti-neoplastic targets of saffron functional components and binding mode. Asian Pac J Cancer Prev, 13, 5605-11.
  4. Buckley A (2012). Quercetin: broad-spectrum protection, life extension magazine.
  5. Dikmen M, Ozturk N, Ozturk Y (2011). The antioxidant potency of Punica granatum L. fruit peel reduces cell proliferation and induces apoptosis on breast cancer. J Med Food, 14, 1638-46.
  6. Hao Ye, Li Ye, Kang H, et al (2011). HIT: linking herbal active ingredients to targets. Nucleic Acids Res, 39, 1055-59.
  7. Hong MY, Seeram NP, Heber D (2008). Pomegranate polyphenols down-regulate expression of androgen-synthesizing genes in human prostate cancer cells overexpressing the androgen receptor. J Nut Biochem, 19, 848-55.
  8. Jurenka J (2008). Therapeutic applications of pomegranate (Punica granatumL.): a review. Alternative Med Rev, 13, 128-44.
  9. Kanatt SR, Chander R, Sharma A (2010). Antioxidant and antimicrobial activity of pomegranate peel extract improves the shelf life of chicken products. Int J Food Sci Tech, 45, 216-22.
  10. Kinnings SL, Jackson RM (2009). LigMatch: a multiple Structure-based ligand matching method for 3D virtual screening. J Chem Infor Model, 49, 2056-66.
  11. Kinnings SL, Jackson RM (2011). ReverseScreen3D: A structure-based ligand matching method to identify protein targets. J Chem Infor Model, 51, 624-34.
  12. Lamson DW, Brignale MS (2000). Antioxidants and cancer III : quercetin. Alt Med Rev, 5, 196-208.
  13. Lydia J, Sudarsanam D (2014). Docking of a Cyprus rotundus compound '15-Hydroxy-4-oxo-10-pentadecynoic acid lactone' with antidiabetic drug targets: A comparative study. Int J Fund Applied Sci, 3, 17-22.
  14. Mangal M, Sagar P, Singh H, Raghava G P S, et al (2013). NPACT: Naturally occurring plant-based anti-cancer compound-activity-target database. Nucleic Acids Res, 41, 1124-9.
  15. Middha SK, Goyal AK, Faizan SA, et al (2013). In-silico based combinatorial pharmacophore modelling and docking studies of GSK-3${\beta}$ and GK inhibitors of Hippophae. J Biosci, 38, 805-14.
  16. Middha SK, Usha T, Pande V (2013a). Pomegranate peel attenuates hyperglycemic effects of alloxan-induced diabetic rats. EXCLI J, 13, 223-24.
  17. Middha SK, Usha T, Pande V (2013b) HPLC evaluation of phenolic profile, nutritive content and antioxidant capacity of extracts obtained from Punica granatum fruit peel. Adv Pharmacol Sci, 2013, 296236.
  18. Middha SK, Usha T, Pande V (2013c). A review on antihyperglycemicand anti-hepatoprotective activity of ecofriendly Punica granatum peel waste. Evid Based Complement Alternat Med, 2013, 656172.
  19. Middha SK, Usha T, Ravikiran T (2012) Influence of Punica granatum L. on region specific responses in rat brain during Alloxan-Induced diabetes. Asian Pac J Tropical Biomed. 20, 905-9.
  20. Parmar HS, Kar A (2008) Medicinal values of fruit peels from Citrus sinensis, Punica granatum, and Musa paradisiaca with respect to alterations in tissue lipid peroxidation and serum concentration of glucose, insulin, and thyroid hormones. J Med Food, 11, 376-81.
  21. Puzyn T, Leszczynski J, Cronin MTD (2010). In silico approaches for predicting ADME properties. Recent Advances in QSAR Studies, 8, 283-304.
  22. Reddy GD, Kumar KNVP, Duganath N, et al (2012). ADMET, Docking studies & binding energy calculations of some novel ACE-inhibitors for the treatment of diabetic nephropathy. Int J Drug Development Res, 4, 268-82.
  23. Sharma M, Naik PK (2013) To study the mode and mechanism of interaction of Angiopoietin II with receptor tyrosine kinase Tie-2 using molecular mechanics and molecular dynamics approach. Int J Fundamental Applied Sci, 2, 8-11.
  24. Suri C, Naik PK (2012). Elucidating the precise interaction of reduced and oxidized states of neuroglobin with Ubc12 and Cop9 using molecular mechanics studies. Int J Fundamental Applied Sci, 1, 74-7.
  25. Usha T, Akshya L, Kundu S, et al (2013). An updated version of phytomellitus database. Int J Fundamental Applied Sci, 2, 29.
  26. Usha T, Middha SK, Goyal AK, et al (2014) Molecular docking studies of anti-cancerous candidates in Hippophae rhamnoides and Hippophae salicifolia. J Biomed Res, 28, 406-15.
  27. Welsh J, Wietzke JA, Zinser GM, et al (2003) Nutritional genomics in cancer processes: Vitamin D-3 receptor as a target for breast cancer prevention. J Nut, 133, 2425-33.

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