Structure-based drug design: synthesis, crystal structure, biological evaluation and docking studies of mono- and bis-benzo[b]oxepines as non-steroidal estrogens.
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.
Sarkhel
Sanjay
S
Molecular and Structural Biology Division, Central Drug Research Institute, Lucknow, 226001, India.
Sharon
Ashoke
A
Trivedi
Vishal
V
Maulik
Prakas R
PR
Singh
Man Mohan
MM
Venugopalan
Paloth
P
Ray
Suprabhat
S
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
D004968:Estrogens, Non-Steroidal