02206nas a2200217   4500008004100000024000700041245014300048210006900191260001500260300001200275490000700287520149700294653001101791653002501802653003501827653002201862100001901884700002601903700001901929856004001948       2023                        eng d  a2900aComputational and Pharmacokinetic Investigation of Some Heterocyclic Amide Derivatives as Cyclooxygenase Inhibitors: An In-Silico Approach0 aComputational and Pharmacokinetic Investigation of Some Heterocy  cMarch 2023  a194-2070 v153 a<p class="rtejustify">The two most significant as well as historically important non-steroidal and anti-inflammatory medications (NSAIDs), aspirin and ibuprofen, are frequently used to treat fever, pain, and inflammation. By blocking the activity of cyclooxygenase (COX), it can prevent the production of prostaglandin. In an effort to examine the physiochemical and biological properties of some heterocyclic amide derivatives and quantum mechanical computations have been used to analyze the compounds. To clarify the thermochemical, molecular orbital, and equilibrium geometrical features in the gas phase, density functional theory (DFT) with the B3LYP/6- 31G basis set has been used. Binding affinities and modes of heterocyclic amide analogs have been investigated on human cyclooxygenase (COX-1 and COX-2) proteins (6Y3C and 5F19) using molecular docking as well as nonbonding interactions. Results from geometry and thermochemical analysis support the chemical sustainability of all the structures. Most of the compounds exhibited a significant affinity for binding to the receptor protein (5F19) than the standard drugs aspirin and ibuprofen. The improved pharmacokinetic features of certain derivatives with reduced acute oral toxicity were revealed by ADMET prediction. Overall, four heterocyclic amide analogs 3-6 were found to be more efficient in inhibiting COX- 2 (5F19) than COX-1 (6Y3C), suggesting that they may be useful as COX-2-related inflammation drug candidates.</p>
10aADMET.10aCyclooxygenase (COX)10aHeterocyclic amide derivatives10aMolecular docking1 aKabir, Emranul1 aNoyon, M., R. O. Khan1 aUzzaman, Monir  uhttps://www.phcogj.com/article/1981