Molecular Docking, Synthesis, Characterization, and Preliminary Cytotoxic evaluation of new 1, 3, 4-Thiadiazole Derivatives as Αlpha-Estrogen Receptor Modulator


  • Zainab M. Abdulkhaleq Department of Pharmaceutical Chemistry, College of Pharmacy, University of Baghdad, Baghdad, Iraq.
  • Mohammed Hassan Mohammed Department of Pharmaceutical Chemistry, College of Pharmacy, University of Baghdad, Baghdad, Iraq.
  • Jaafar Suhail Wadi Department of Pharmacy, AL-RAFIDAIN University College, Baghdad, Iraq.



Anticancer, MCF-7, Piperidine, Methyl-piperazine, Docking study


Objective: This study concluded that these newly synthesized analogs may be represented as an exploitable source of new anticancer agents to fight breast cancer

Methods: Using The crystal structure of Human α Estrogen Receptor (α-ER) with a 4-HYDROXYTAMOXIFEN(standard) as a co-crystalized ligand was gained from the protein data-bank (PDB code 3ERT) as a result of docking the 1,3,4-thiadiazole derivatives compounds(M1-M3) give good docking scores compared to the standard. Compounds M1-M3 was synthesized by multistep procedures from the reaction of intermediate (benzyloxy)phenyl)-1,3,4-thiadiazole-2(3H)-thione derivatives (D1, D2) and the 4-bromo-1-(cyclic amine1-yl)butan-1-one derivatives intermediate (A1, A2). The chemical structures of the target compounds and their intermediates were confirmed by FT-IR, 1H NMR, and 13C NMR.

Results: The in-vitro cytotoxicity assay (MTT assay) demonstrated that compounds M1-M3 showed good inhibition ratios in Breast cancer cell line (MCF-7) comparable with drug control Tamoxifen

Conclusion: From the docking study, it was concluded that piperidine and methyl-piperazine moiety were very successful to bind tightly to alpha estrogen receptors by making numerous interaction modes.


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How to Cite

M. Abdulkhaleq, Z. ., Hassan Mohammed, M. ., & Suhail Wadi, J. . (2022). Molecular Docking, Synthesis, Characterization, and Preliminary Cytotoxic evaluation of new 1, 3, 4-Thiadiazole Derivatives as Αlpha-Estrogen Receptor Modulator. Journal of Contemporary Medical Sciences, 8(3).