Synthesis, spectroscopic characterization and molecular docking study of ethyl 2-(4-(5, 9-dihydro-6-hydroxy-2-mercapto-4H-purin-8-ylthio) thiophen-2-yl)-2-oxoacetate molecule for the chemotherapeutic treatment of breast cancer cells

[Display omitted] •The complete Vibrational assignments of 6HPET have been made based on PED.•The Molecular docking results displayed that the 6HPET have good binding mode and binding interactions.•ESP visualization of 6HPET helps to predict its reactive behavior in both electrophilic and nucleophilic reactions.•The complete Vibrational assignments and spectroscopic analysis were made.•The HOMO, LUMO energy gap were theoretically predicted. We designed, prepared and evaluated a new ligand Ethyl 2-(4-(5, 9-dihydro-6-hydroxy-2-mercapto-4H-purin-8-ylthio) thiophen-2-yl)-2-oxoacetate for anticancer activity against a panel of the human breast cancer cell. The FT-IR and FT-Raman spectroscopies represent one of the most powerful techniques to study chemical bonding and chemistry identify molecular structure. The results of a study on the Geometries, Electrostatic potential energy map and electronic properties of 6HPET were investigated by ab initio and Density Functional Theory (DFT) with B3LYP functional. The Protein-Ligand (6HPET) interaction plays a significant role in structural properties of the designed drug molecule. Molecular docking results were performed by using the FlexX and LeadIT docking software and the binding energies were obtained as scores from −31.976, −30.8060 and −29.2660 kcal/mol. The above-mentioned compounds can be utilized to the breast cancer therapy and it leads a way to create platforms for chemotherapy or hormonal therapy of breast cancer treatments.