@article {1981,
	title = {Computational and Pharmacokinetic Investigation of Some Heterocyclic Amide Derivatives as Cyclooxygenase Inhibitors: An In-Silico Approach},
	journal = {Pharmacognosy Journal},
	volume = {15},
	year = {2023},
	month = {March 2023},
	pages = {194-207},
	type = {Research Article},
	chapter = {194},
	abstract = {<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>
},
	keywords = {ADMET., Cyclooxygenase (COX), Heterocyclic amide derivatives, Molecular docking},
	doi = {10.5530/pj.2023.15.29},
	author = {Emranul Kabir and M. R. O. Khan Noyon and Monir Uzzaman}
}
@article {1943,
	title = {DFT and Pharmacokinetic Study of Some Heterocyclic Aspirin Derivatives as The Cyclooxygenase Inhibitors: An In-Silico Approach},
	journal = {Pharmacognosy Journal},
	volume = {14},
	year = {2022},
	month = {January 2023},
	pages = {1005-1021},
	type = {Research Article },
	chapter = {1005},
	abstract = {<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>},
	keywords = {ADMET., Aspirin, DFT, Heterocyclic compound, Molecular docking},
	doi = {10.5530/pj.2022.14.204},
	author = {Emranul Kabir and M. R. O. Khan Noyon and Md. Amjad Hossain and Pranta Acharjee}
}
