title: Structure-based drug design: synthesis, crystal structure, biological evaluation and docking studies of mono- and bis-benzo[b]oxepines as non-steroidal estrogens.
abstract: Mono- and bis-benzo[b]oxepine derivatives have been rationally synthesized to meet the molecular requirement for interaction with estrogen receptor. Bis-benzo[b]oxepines (7 and 9) and mono-benzo[b]oxepine (10) acquire geometry with phenolic groups disposed in a fashion to stimulate estrogen receptor. Structure-based investigation, in vivo activity and docking studies have been described and correlated to demonstrate a practical approach for suitable ligand design.
authors: Molecular and Structural Biology Division, Central Drug Research Institute, Lucknow, 226001, India.
authors: Sanjay
authors: S
authors: Sarkhel
authors: Ashoke
authors: A
authors: Sharon
authors: Vishal
authors: V
authors: Trivedi
authors: Prakas R
authors: PR
authors: Maulik
authors: Man Mohan
authors: MM
authors: Singh
authors: Paloth
authors: P
authors: Venugopalan
authors: Suprabhat
authors: S
authors: Ray
mesh_terms: D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D004968:Estrogens, Non-Steroidal / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D021241:Spectrometry, Mass, Electrospray Ionization; D013237:Stereoisomerism
chemical_list: D004968:Estrogens, Non-Steroidal