<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Emranul Kabir</style></author><author><style face="normal" font="default" size="100%">M. R. O. Khan Noyon</style></author><author><style face="normal" font="default" size="100%">Md. Amjad Hossain</style></author><author><style face="normal" font="default" size="100%">Pranta Acharjee</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">DFT and Pharmacokinetic Study of Some Heterocyclic Aspirin Derivatives as The Cyclooxygenase Inhibitors: An In-Silico Approach</style></title><secondary-title><style face="normal" font="default" size="100%">Pharmacognosy Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ADMET.</style></keyword><keyword><style  face="normal" font="default" size="100%">Aspirin</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">Heterocyclic compound</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">January 2023</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">14</style></volume><pages><style face="normal" font="default" size="100%">1005-1021</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;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.&lt;/p&gt;
&lt;quillbot-extension-portal&gt;&lt;/quillbot-extension-portal&gt;</style></abstract><issue><style face="normal" font="default" size="100%">6s</style></issue><work-type><style face="normal" font="default" size="100%">Research Article </style></work-type><section><style face="normal" font="default" size="100%">1005</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Emranul Kabir&lt;sup&gt;1, 2,*&lt;/sup&gt;, M. R. O. Khan Noyon&lt;sup&gt;1&lt;/sup&gt;, Md. Amjad Hossain&lt;sup&gt;1&lt;/sup&gt;, Pranta Acharjee&lt;sup&gt;1&lt;/sup&gt;&lt;/strong&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;1&lt;/sup&gt;Faculty of Science, Department of Chemistry, University of Chittagong, Chittagong, 4331, BANGLADESH.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;2&lt;/sup&gt;Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Chittagong, 4318, BANGLADESH.&lt;/p&gt;
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