02134nas a2200241   4500008004100000024000700041245013100048210006900179260001700248300001400265490000700279520139700286653001101683653001201694653000801706653002601714653002201740100001901762700002601781700002401807700002101831856004001852       2022                        eng d  a2200aDFT and Pharmacokinetic Study of Some Heterocyclic Aspirin Derivatives as The Cyclooxygenase Inhibitors: An In-Silico Approach0 aDFT and Pharmacokinetic Study of Some Heterocyclic Aspirin Deriv  cJanuary 2023  a1005-10210 v143 a<p class="rtejustify">Ibuprofen and aspirin are frequently used to relieve inflammation, pain, and fever. These are the two most significant non-steroidal and anti-inflammatory drugs (NSAIDs). They prevent the development of prostaglandin by blockampounds have been assessed by ibuprofen as well as quantum mechanical computations. Density functional theory (DFT) with the B3LYP/6-31G+ basis function has been used to elucidate the thermo-chemical, molecular orbital, and optimum geometrical aspects in the gas phase. Using molecular docking and non-bonding interactions, the binding affinities and behaviors of some heterocyclic aspirin analogs have been studied on human cyclooxygenase (COX-1 as well as COX-2) proteins (6Y3C and 5F19). The chemical stability of all structures is supported by geometry and thermo-chemical findings. In contrast to aspirin and ibuprofen, almost all tested analogs exhibited a substantial binding score to the receptor protein (5F19). The ADMET prediction revealed the enhanced pharmacokinetic properties of some derivatives with less acute oral toxicity. Overall, eight heterocyclic aspirin analogues 2-9 were shown to be more effective in inhibiting Cyclooxygenase-2 (5F19) than Cyclooxygenase-1 (6Y3C), indicating that they may be effective as COX-2-related inflammation therapeutic candidates.</p>
<quillbot-extension-portal></quillbot-extension-portal>10aADMET.10aAspirin10aDFT10aHeterocyclic compound10aMolecular docking1 aKabir, Emranul1 aNoyon, M., R. O. Khan1 aHossain, Md., Amjad1 aAcharjee, Pranta  uhttps://www.phcogj.com/article/1943