PROCESS OF MOLECULAR DOCKING AND SYNTHESIS OF BIOLOGICALLY IMPORTANT 1,4,8,11-TETRAAZOCYCLOTETRADECA-4, 7,11,14-TETRAENE DERIVATIVES AND THEIR USE AS THERAPEUTIC AGENT.

摘要

The purpose of this study was to design compounds with good computation docking results on Estrogen Receptor a and Estrogen Receptor p, by comparing with the molecular docking studies of tamoxifen and afimoxifene (4-hydroxy tamoxifen) for treatment of breast cancer. Afterwards, significant binding affinities approach towards synthesis of those compounds. Three novel compounds were designed by computational docking studies of synthesized using PyRx 0.8, Autodock vina based scoring function, Discovery studio 4.5 and UCSF Chimera 1.10.2. and compared with docking results of tamoxifen and afimoxifene. These compounds were successfully synthesized from substituted carbohydrazone, semicarboxide hydrochloride and ethylene diamine and characterized by various physicochemical and spectroscopic techniques like elemental analysis, TLC, melting point, FT-IR, Proton-NMR and UV-Visible spectrophotometry. Compounds resulted in excellent binding scores mainly towards Estrogen Receptor a and Estrogen Receptor (3. They were synthesized in sufficient quantities and are under pharmacological investigation for activity against breast cancer.