Spectroscopic, DFT investigation and active site analysis of 2,2-diphenyl-1,3-propanediol against estrogen receptor EPR gamma

The compound 2,2-diphenyl-1,3-propanediol (22D13P) was very useful in the development of anti-breast cancer. The FT-IR, ¹³C and ¹H-NMR spectra of 22D13P molecule were recorded theoretically as well as compared with experimental results. The fundamental vibrational modes were assigned based on potential energy distribution (PED)% analysis. The stabilization energy and charge distributions of 22D13P molecule were obtained through natural bond orbital analysis. In addition, the electronic properties of 22D13P molecule were analyzed via the highest occupied molecular orbital and the lowest unoccupied molecular orbital. The drug-likeness properties of 22D13P molecule were also studied. Furthermore, molecular docking was used to examine the interactions between the 22D13P molecule and 6I65 receptor from estrogen-related receptor family. The molecular dynamics simulation analysis showed that 22D13P molecule can be a potential inhibitor for breast cancer treatment.