title: Indole-fused benzooxazepines: a new structural class of anticancer agents.
abstract: OBJECTIVE
  A new series of compounds (1a-16a) bearing indole-fused benzooxazepine was synthesized, characterized and evaluated for anticancer activity.
  
  
  METHODS
  In this study, all the synthesized compounds were screened viain vitroanticancer testing on Hep-G2 cancer cell line. A computational study was carried out on cancer-related targets including IL-2, IL-6, COX-2 Caspase-3 and Caspase-8.
  
  
  RESULTS
  Some of the synthesized compounds effectively controlled the growth of cancerous cells.
  
  
  CONCLUSIONS
  The most active compounds -6a,10a,13a,14aand15a- exemplify notable anticancer profile with GI50<10 μg/ml. Preliminary structure-activity relationship among the tested compounds can produce an assumption that the electronegative groups at phenyl ring attached with indole-fused benzooxazepine are instrumental for the activity. Molecular docking study showed crucial hydrogen bond and π-π stacking interactions, with good ADMET profiling and molecular dynamic simulation.
authors.affiliation: Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar University, Vidya Vihar, Rae Bareli Road, Lucknow 226025, India.
authors.forename: Ashok K
authors.initials: AK
authors.lastname: Singh
authors.affiliation: Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar University, Vidya Vihar, Rae Bareli Road, Lucknow 226025, India.
authors.forename: Vinit
authors.initials: V
authors.lastname: Raj
authors.affiliation: Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar University, Vidya Vihar, Rae Bareli Road, Lucknow 226025, India.
authors.forename: Amit
authors.initials: A
authors.lastname: Rai
authors.affiliation: Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar University, Vidya Vihar, Rae Bareli Road, Lucknow 226025, India.
authors.forename: Amit K
authors.initials: AK
authors.lastname: Keshari
authors.affiliation: Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar University, Vidya Vihar, Rae Bareli Road, Lucknow 226025, India.
authors.forename: Sudipta
authors.initials: S
authors.lastname: Saha
keywords: Hep-G2 cell lines; indole-fused benzooxazepines; interleukins and caspases; liver cancer; molecular docking and dynamics