DFT and Pharmacokinetic Study of Some Heterocyclic Aspirin Derivatives as The Cyclooxygenase Inhibitors: An In-Silico Approach

Ibuprofen and aspirin are frequently used to relieve inflammation, pain, fever. These the two most significant non-steroidal anti-inflammatory drugs (NSAIDs). They prevent development of prostaglandin by blockampounds have been assessed ibuprofen as well quantum mechanical computations. Density functional theory (DFT) with B3LYP/6-31G+ basis function has elucidate thermo-chemical, molecular orbital, optimum geometrical aspects in gas phase. Using docking non-bonding interactions, binding affinities behaviors some heterocyclic analogs studied on human cyclooxygenase (COX-1 COX-2) proteins (6Y3C 5F19). The chemical stability all structures is supported geometry thermo-chemical findings. In contrast ibuprofen, almost tested exhibited a substantial score receptor protein (5F19). ADMET prediction revealed enhanced pharmacokinetic properties derivatives less acute oral toxicity. Overall, eight analogues 2-9 were shown be more effective inhibiting Cyclooxygenase-2 (5F19) than Cyclooxygenase-1 (6Y3C), indicating that they may COX-2-related inflammation therapeutic candidates.