Theoretical Investigation on Biological Activity of Phenacetin and Its Derivatives via DFT and Docking Approach

The actions of Phenacetin (N-(4-Ethoxyphenyl) acetamide) on the sensory tracts of the spinal cord has exposed its biological importance. It has been observed to be a non-opioid analgesic. The derivatives of Phenacetin were calculated using quantum chemical calculation and the descriptors (EHOMO, ELUMO, Band gap, LogP, Polar Surface Area (PSA), polarizability, HBA, HBD) that described the anti-pain activity of the studied compounds were obtained. In this work, several derivatives of phenacetin were studied with the use of density functional theory and its inhibiting effect on pain cell line (PDB ID: 5bqh) was observed through docking study. Compounds PA1 and PA5 were studied to inhibit more effectively than phenacetin, paracetamol and other studied derivatives.