Background: Secreted Frizzled-Related Protein 4 (SFRP4) is a glycoprotein that acts as a
competitor of both canonical and non-canonical Wnt pathways. SFRP4 is mostly expressed in ovary
and plays a significant role as a target molecule to cure ovarian carcinoma.
Objective: Multiple chemical agonists are being used to cure ovary melanoma. We are interested in
theoretically analyzing the compounds through computational approaches for their potential inhibitory
effects against SFRP4.
Methods: Compounds were sketched in Chemsketch drawing tool and minimized through chimera
tool. Because the crystal structure of SFRP4 is not available in Protein Data Bank, homology modeling
approach was used to predict Three-Dimensional (3D) crystal structure of SFRP4. Moreover, multiple
computational approaches such as molecular docking and Molecular Dynamic (MD) simulations along
with various online tools were employed to screen the best inhibitor against ovary melanoma.
Results: The docking results showed that 1d and 1e compounds revealed significant binding energy
values (-9.10 and -9.00 kcal/mol, respectively) compared with the standard drugs such as cis-platin and
docetaxel (-3.30, -10.80 kcal/mol), respectively. Moreover, MD simulation results showed that 1d has
little fluctuations throughout the simulation period as depicted by the root mean square deviation and
root mean square fluctuation graphs.
Conclusion: The present in-silico study provides a deeper insight into the structural attributes of 1d
compound and its overall molecular interactions against SFRP4 and gives a hypothetical gateway to
use this compound as a potential inhibitor against ovarian carcinoma.