Structure-based drug design: synthesis, crystal structure, biological evaluation and docking studies of mono- and bis-benzo[b]oxepines as non-steroidal estrogens |
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Authors: | Sarkhel Sanjay Sharon Ashoke Trivedi Vishal Maulik Prakas R Singh Man Mohan Venugopalan Paloth Ray Suprabhat |
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Institution: | Molecular and Structural Biology Division, Central Drug Research Institute, Lucknow, 226001, India. |
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Abstract: | Mono- and bis-benzob]oxepine derivatives have been rationally synthesized to meet the molecular requirement for interaction with estrogen receptor. Bis-benzob]oxepines (7 and 9) and mono-benzob]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. |
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