title: Identification of anti-cancer targets of eco-friendly waste Punica granatum peel by dual reverse virtual screening and binding analysis.
abstract: 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.
  
  
  OBJECTIVE
  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.
  
  
  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.
  
  
  CONCLUSIONS
  The identified targets now need to be further validated through in vitro and in vivo studies.
authors.affiliation: DBT-BIF facility, Department of Biotechnology, Maharani Lakshmi Ammanni College For Women, Bangalore, India E-mail : sushil.middha@gmail.com.
authors.forename: Talambedu
authors.initials: T
authors.lastname: Usha
authors.forename: Arvind Kumar
authors.initials: AK
authors.lastname: Goyal
authors.forename: Syed
authors.initials: S
authors.lastname: Lubna
authors.forename: Hp
authors.initials: H
authors.lastname: Prashanth
authors.forename: T Madhan
authors.initials: TM
authors.lastname: Mohan
authors.forename: Veena
authors.initials: V
authors.lastname: Pande
authors.forename: Sushil Kumar
authors.initials: SK
authors.lastname: Middha
mesh_terms: D000470:Alkaloids / Q000378:metabolism; D000970:Antineoplastic Agents / Q000378:metabolism*; D003198:Computer Simulation; D055808:Drug Discovery; D005419:Flavonoids / Q000378:metabolism; D005638:Fruit; D005960:Glucosides / Q000378:metabolism*; D006801:Humans; D047348:Hydrolyzable Tannins / Q000378:metabolism*; D029561:Lythraceae; D062105:Molecular Docking Simulation; D058990:Molecular Targeted Therapy; D009369:Neoplasms / Q000188:drug therapy*; D010880:Piperidines / Q000378:metabolism*; D011794:Quercetin / Q000378:metabolism*; D013634:Tannins / Q000378:metabolism
chemical_list: D000470:Alkaloids; D000970:Antineoplastic Agents; D005419:Flavonoids; D005960:Glucosides; D047348:Hydrolyzable Tannins; D010880:Piperidines; D013634:Tannins; C008195:isopelletierine; C049096:corilagin; D011794:Quercetin