<?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%">Monir Uzzaman</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Computational and Pharmacokinetic Investigation of Some Heterocyclic Amide Derivatives as 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%">Cyclooxygenase (COX)</style></keyword><keyword><style  face="normal" font="default" size="100%">Heterocyclic amide derivatives</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2023</style></year><pub-dates><date><style  face="normal" font="default" size="100%">March 2023</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">15</style></volume><pages><style face="normal" font="default" size="100%">194-207</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;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.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue><work-type><style face="normal" font="default" size="100%">Research Article</style></work-type><section><style face="normal" font="default" size="100%">194</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p&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;, Monir Uzzaman&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;Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, BANGLADESH.&lt;/p&gt;

&lt;p&gt;&lt;sup&gt;2&lt;/sup&gt;Department of Electrical and Electronic Engineering, Faculty of Science, International Islamic University, Chittagong- 4318, BANGLADESH.&lt;/p&gt;
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