Spectroscopic and an active site analysis of 2,2-diphenyl-1,3- propanediol as antitumor and inflammatory potential

Abstract

Abstract The compound 2,2-Diphenyl-1,3-Propanediol (22D13P) is very useful in the development of biological-based plastic materials. The FT-IR, 13C and 1H-NMR spectra of 22D13P molecule was 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 with the help of natural bond orbital (NBO) analysis. In addition, the electronic properties of 22D13P molecule were analyzed via highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). The drug-likeness properties of 22D13P molecule were studied. Furthermore, molecular docking was used to examine the interactions between the 22D13P molecule and 6I65 receptor from estrogen-related receptor (ER) family. The molecular dynamics simulation analysis showed that 22D13P molecule can be a potential inhibitor for breast cancer treatment.