title: In Silico docking studies of selected flavonoids--natural healing agents against breast cancer.
abstract: BACKGROUND
  Breast cancer is the serious health concern in India causing the highest mortality rate in females, which occurs due to uncontrolled cell division and can be metastasize to other parts of the human body. Interactions with estrogen receptor (ER) alpha are mainly responsible for the malignant tumors with regulation of the transcription of various genes as a transcription factor. Most of the drugs currently used for the breast cancer treatment produce various side effects and hence we focused on natural compounds which do not exhibit any toxic effect against normal human cells.
  
  
  METHODS
  Structure of human ER was retrieved from the Protein Data Bank and the structures of flavonoid compounds have been collected from PubChem database. Molecular docking and drug likeness studies were performed for those natural compounds to evaluate and analyze the anti-breast cancer activity.
  
  
  RESULTS
  Finally two compounds satisfying the Lipinski's rule of five were reported. The two compounds also exhibited highest binding affinity with human ER greater than 10.5 Kcal/mol.
  
  
  CONCLUSIONS
  The results of this study can be implemented in the drug designing pipeline.
authors.affiliation: Department of Bioinformatics, School of Life Sciences, Vels University, Pallavaram, Chennai, Tamil Nadu, India E-mail : mahenradha@gmail.com, hodbioinfo@velsuniv.org.
authors.forename: Jeyabaskar
authors.initials: J
authors.lastname: Suganya
authors.forename: Mahendran
authors.initials: M
authors.lastname: Radha
authors.forename: Devi Leimarembi
authors.initials: DL
authors.lastname: Naorem
authors.forename: Marimuthu
authors.initials: M
authors.lastname: Nishandhini
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D001943:Breast Neoplasms / Q000188:drug therapy* / Q000378:metabolism; D003198:Computer Simulation; D015195:Drug Design; D047628:Estrogen Receptor alpha / Q000737:chemistry* / Q000378:metabolism; D005260:Female; D005419:Flavonoids / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D011487:Protein Conformation
chemical_list: D000970:Antineoplastic Agents; C506487:ESR1 protein, human; D047628:Estrogen Receptor alpha; D005419:Flavonoids