Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

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Abstract

Docking studies of chalcone analogue compounds as inhibitors for breast cancer MCF7 cell line

Author(s): Neni Frimayanti*, Benni Iskandar and Regina Dewi Putri

Molecular docking studies of chalcone analogue with the protein target from the crystal structure modeling of H-RAS P21 Triphospate enzyme (PDB ID: 5P21) was carried out using computational approach with Autodock Vina program. The aims of this study is to determine the activity of 15 chalcone analogue, these compounds were obtained from the previous studies as breast cancer inhibitors and also to compare the activity of several chalcone analogue with the doxorubicin. Doxorubicin is used as a positive control. Based on the docking results, it is showed that compound 4 has a greater potential to be used as an inhibitor of MCF-7 breast cancer cells than the other test compounds. Compound 4 has the binding affinity energy of -9.0 kcal/mol, it is indicated that ligand perform a bonding with the receptor through the eleven active sites of doxorubicin. This compound can be further analyzed especially in vivo test to prove its inhibitory activity.


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