About: CoMFA/CoMSIA/HQSAR and Docking Study of the Binding Mode of Selective Cyclooxygenase (COX‐2) Inhibitors

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About: CoMFA/CoMSIA/HQSAR and Docking Study of the Binding Mode of Selective Cyclooxygenase (COX‐2) Inhibitors Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	CoMFA/CoMSIA/HQSAR and Docking Study of the Binding Mode of Selective Cyclooxygenase (COX‐2) Inhibitors
Creator	Li, Qiang Chen, Haifeng Doucet, J Fan, Botao Panaye, A Yao, Xiaojun Yuan, Shengang
source	Medline; PMC
abstract	The intermolecular interaction between four types of anti‐inflammatory inhibitors (oxazoles, pyrazoles, pyrroles and imidazoles) and COX‐2 receptor was studied. The results of docking suggest that they have similar interaction mechanism. The most active compounds of these four types of inhibitors could both form several hydrogen bonds with residues His90, Arg513, Leu352 and Arg120, and develop hydrophobic interaction with residues Phe518, Leu352 and Leu359. This is consistent with the investigation reported by R. G. Kurumbail et al. (Nature. 1996, 384, 644‐648). A common 3D‐QSAR model could be constructed with these four categories of COX‐2 inhibitors using the method of docking‐ guided conformer selection. The cross‐validated q(2) values are found as 0.741 and 0.632 for CoMFA and CoMSIA respectively. And the non‐cross‐validated r(2) values are 0.887 and 0.885. 54 inhibitors constitute the test set used to validate the model. The results show that this model possesses good predictive ability for diverse COX‐2 inhibitors. Furthermore, a HQSAR model was used to evaluate the influence of substituents on anti‐inflammatory activity. Compared with the results of previous works, our model possesses significantly better prediction ability. It could help us to well understand the interaction mechanism between inhibitors and COX‐2 receptor, and to make quantitative prediction of their inhibitory activities.
has issue date	2004-02-18(xsd:dateTime)
bibo:doi	10.1002/qsar.200330844
bibo:pmid	32327948
has license	no-cc
sha1sum (hex)	eb35a443c49335c3ee31963c7d79e0676bc01c4f
schema:url	https://doi.org/10.1002/qsar.200330844
resource representing a document's title	CoMFA/CoMSIA/HQSAR and Docking Study of the Binding Mode of Selective Cyclooxygenase (COX‐2) Inhibitors
has PubMed Central identifier	PMC7168538
has PubMed identifier	32327948
schema:publication	QSAR Comb Sci
resource representing a document's body	covid:eb35a443c49335c3ee31963c7d79e0676bc01c4f#body_text
is schema:about of	named entity 'SELECTION' named entity 'ACTIVE' named entity 'MODE' named entity 'COMFA' named entity 'active' named entity 'hydrophobic interaction' named entity 'compounds' named entity 'interaction' named entity 'antiinflammatory' named entity 'COX-2 inhibitors' named entity 'receptor' named entity 'CoMFA' named entity '3D-QSAR' named entity 'virus' named entity 'AutoDock' named entity 'Electrostatic' named entity 'ligand' named entity 'molecule' named entity 'halogen atom' named entity 'imidazoles' named entity 'active compound' named entity 'CoMFA' named entity '3D-QSAR' named entity 'molecular dynamics' named entity 'antipyretic drugs' named entity 'CoMFA' named entity 'receptor' named entity 'PLS' named entity 'PLS' named entity 'CoMFA' named entity 'human body' named entity 'PLS' named entity 'hydrogen donor' named entity 'electrostatic' named entity 'heterocycle' named entity 'five-membered' named entity 'aromatic ring' named entity 'hydrophilic' named entity 'anti-inflammatory' named entity 'lattice' named entity 'receptor' named entity 'receptor' named entity 'anti-inflammatory' named entity 'pyrazoles' named entity 'hydrophobic' named entity 'hydrophobic interaction' named entity 'A46' named entity 'CoMFA' named entity 'receptor' named entity 'B36' named entity 'Lennard-Jones potential' named entity 'correlation coefficient' named entity 'pyrroles' named entity 'Alzheimer disease' named entity 'partial least-squares' named entity '0.885' named entity 'five-membered' named entity 'NMe' named entity 'A44' named entity 'analgesic' named entity 'COX-2 inhibitors' named entity '3D-QSAR' named entity 'docking model' named entity 'hydrogen bond' named entity 'five-membered' named entity 'regression analysis' named entity 'receptor' named entity 'training set' named entity 'phenyl' named entity 'anti-inflammatory' named entity 'imidazoles' named entity 'anti-inflammatory' named entity 'force field' named entity '4-F' named entity 'carbonyl oxygen'

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