Admet, molecular docking studies and binding energy calculations of pyrimidine-2-thiol derivatives as cox inhibitors

Abstract

Cyclooxygenase (COX), is an enzyme that is responsible for the formation of prostanoids, including thromboxane and prostaglandins. Prostaglandins promote inflammation. Blockage of COX enzymes reduces prostaglandins and thus their effects are reduced. The present study focuses on In silico ADMET, molecular docking studies and binding energy calculations of ten pyrimidine derivatives as cox-1 and cox-2 inhibitors. Molecular docking studies were conducted on two target enzymes. Energy minimisation of the ligands was carried out using ligprep. They were docked to the active site of the proteins using the extra precision mode of glide module. The docked poses were ranked according to their docking score and binding energy with the enzymes. Compound PY4 showed better docking score with cox-1 (−6.081 kcal/mol) and compound PY5 showed good docking score with cox-2 (−8.602 kcal/mol). All compounds were found to have good docking and binding affinity scores when compared to the standards. Thus it reveals that the synthesised compounds act as anti-inflammatory agents by inhibiting cox-1 and cox-2 enzymes.