title: In Silico Design, Synthesis and Bioactivity of N-(2, 4-Dinitrophenyl)-3-oxo- 3-phenyl-N-(aryl) Phenyl Propanamide Derivatives as Breast Cancer Inhibitors.
abstract: BACKGROUND
  Breast cancer is a systemic disease which has challenged physicians worldwide as it is the most predominant cancer in women often leading to fatality. One of the types of treatment is chemotherapy which includes targeted oral or intravenous cancer-killing drugs. Treatment options are often limited to surgery and/or chemotherapy.
  
  
  OBJECTIVE
  The discovery and design of new small molecule estrogen inhibitors is necessitated in order to circumvent the problem of drug-induced resistance in chemotherapy resulting in disease relapse. Chemoinformatics facilitates the design, selection and synthesis of new drug candidates for breast cancer by providing efficient in silico techniques for prediction of favourable ADMET properties, and structural descriptors to profile druggability of a compound.
  
  
  METHODS
  Several molecules selected from docking studies were synthesized and evaluated for their biological activities on the MCF-7 (human breast cancer) cell line.
  
  
  RESULTS
  These estrogen inhibitors displayed good inhibitory activity with high selectivity and hence can be further progressed as drug candidates effective against breast cancer.
  
  
  CONCLUSIONS
  It is for the first time that N-(2, 4-dinitrophenyl)-3-oxo-3-phenyl-N-(aryl) phenylpropanamide derivatives were reported to be biological active as potential breast cancer inhibitors.
authors.affiliation: Department of Chemistry, University of Mumbai, Santacruz (East), Mumbai-400098, India.
authors.forename: Mucheli
authors.initials: M
authors.lastname: Ramana
authors.affiliation: Department of Chemistry, Jaipur National University, Jaipur-302017, Rajasthan, India.
authors.forename: Rama
authors.initials: R
authors.lastname: Lokhande
authors.affiliation: Indian Institute of Information Technology Guwahati, G.N.B. Road, Guwahati-781001, India.
authors.forename: Shanta
authors.initials: S
authors.lastname: Bhar
authors.affiliation: Department of Chemistry, University of Mumbai, Santacruz (East), Mumbai-400098, India.
authors.forename: Prasanna
authors.initials: P
authors.lastname: Ranade
authors.affiliation: Department of Chemistry, Jaipur National University, Jaipur-302017, Rajasthan, India.
authors.forename: Ankita
authors.initials: A
authors.lastname: Mehta
authors.affiliation: Department of Chemistry, Jaipur National University, Jaipur-302017, Rajasthan, India.
authors.forename: Gayatri
authors.initials: G
authors.lastname: Gadre
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D001943:Breast Neoplasms / Q000188:drug therapy* / Q000378:metabolism; D002470:Cell Survival / Q000187:drug effects; D017076:Computer-Aided Design; D004140:Dinitrophenols / Q000737:chemistry / Q000494:pharmacology; D015195:Drug Design; D047628:Estrogen Receptor alpha / Q000378:metabolism; D005260:Female; D006801:Humans; D061986:MCF-7 Cells; D062105:Molecular Docking Simulation; D011407:Propane / Q000031:analogs & derivatives* / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D004140:Dinitrophenols; C506487:ESR1 protein, human; D047628:Estrogen Receptor alpha; D011407:Propane
keywords: Breast cancer; docking; estradiol; estrogen receptor α ; virtual screening.