Bioorg Chem 2021 Jul 1;114:105124. Epub 2021 Jul 1.
Division of Biological & Life Sciences (Formerly Institute of Life Sciences), School of Arts & Sciences, Ahmedabad University, Navaragnpura, Ahmedabad 380009, Gujarat, India; National Institute of Animal Biotechnology, Near Gowlidoddy, Extended Q City Road, Gachibowli, Hyderabad 500032, Telangana, India.
A molecular dynamics-based sampling of epidermal growth factor receptor tyrosine kinase (EGFR-TK) was carried out to search for energetically more stable protein, which was then used for molecular docking of a series of 1,2,4-oxadiazole derivatives previously reported from our laboratory. A total of 14 compounds were docked, where compounds 6a and 6b showed better binding to EGFR in silico. Further, physicochemical properties of all the compounds were calculated, which suggested that all the molecules obeyed Lipinski's rule of 5 and had favorable polar surface area and CaCO2 permeability along with the low potential for HERG inhibition. Read More