Structure-based design of new diclofenac: Physicochemical, spectral, molecular docking, dynamics simulation and ADMET studies

Diclofenac, a nonsteroidal anti-inflammatory drug, is commonly prescribed for the analgesic, antipyretic and anti-inflammation treatment. It is effectively used in acute and chronic pain. It inhibits the prostaglandin synthesis by blocking cyclooxygenase (COX). However, it shows some crucial side effects like renal, gastrointestinal and cardiovascular injury to the human and other living things. It also causes gastrointestinal side effects like bleeding and perforation if taken at higher dose for a long period of time. Liver toxicity is also another issue related to oral diclofenac. To improve its safety profile, an attempt has been taken to design some new potential drug to reduce the side effects with better medicinal action. The insertion of new functional groups such as CH3, OCH3, F,…