About: Refinement and 3D‐QSAR Studies of Inhibitors of Cyclophilin A Containing Amide Linker

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About: Refinement and 3D‐QSAR Studies of Inhibitors of Cyclophilin A Containing Amide Linker Goto Sponge NotDistinct Permalink

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Refinement and 3D‐QSAR Studies of Inhibitors of Cyclophilin A Containing Amide Linker
Creator	Jiang, Hualiang Tang, Yun Li, Jian Zhu, Jin Fan, Feng Cheng, Jiagao Kang, Congmin Ni, Shuaishuai
Source	Medline; PMC
abstract	Cyclophilin A (CypA) is a ubiquitous cellular enzyme playing essential role in many biological processes, and the discovery of CypA inhibitor is now of special interest in the treatment of immunological disorders. In this work, molecular modeling studies were performed to develop a predictive Common Pharmacophore Hypothesis (CPH) and use it for alignment in 3D‐QSAR studies using CoMFA and CoMSIA. A total of 30 compounds containing an amide fragment as the key linker, consisting of 17 of our previously discovered CypA inhibitors and 13 other inhibitors reported in the literature, were selected for pharmacophore refinement and 3D‐QSAR studies. The best pharmacophore hypothesis AADR, which had two hydrogen bond acceptors, a hydrogen bond donor, and an aromatic ring, was obtained and used for the alignment of molecules in CoMFA and CoMSIA model development. The models showed a good r (2) value of 0.992 and 0.949 for CoMFA and CoMSIA, respectively. The contour maps of the models were analyzed to give structural insight for activity improvement of future novel CypA inhibitors. The CPH can also provide a powerful template for virtual screening and design of new CypA inhibitors.
has issue date	2008-11-28(xsd:dateTime)
bibo:doi	10.1002/qsar.200860076
bibo:pmid	32327951
has license	no-cc
sha1sum (hex)	28d96e04f0513af86b6816401f463667ca82467f
schema:url	https://doi.org/10.1002/qsar.200860076
resource representing a document's title	Refinement and 3D‐QSAR Studies of Inhibitors of Cyclophilin A Containing Amide Linker
has PubMed Central identifier	PMC7168557
has PubMed identifier	32327951
schema:publication	QSAR Comb Sci
resource representing a document's body	covid:28d96e04f0513af86b6816401f463667ca82467f#body_text
is schema:about of	named entity 'disorders' named entity 'discovered' named entity 'aromatic ring' named entity 'studies' named entity 'OUR' named entity 'MODEL DEVELOPMENT' named entity 'PERFORMED' named entity 'ESSENTIAL' named entity 'COMFA' named entity 'FUTURE' named entity 'CONTAINING' named entity 'USING' named entity 'SELECTED' named entity 'develop' named entity 'selected' named entity 'inhibitors' named entity 'essential' named entity 'virtual screening' named entity 'development' named entity 'compounds' named entity 'inhibitors' named entity 'biological processes' named entity 'amide' named entity 'immunological' named entity 'aromatic ring' named entity 'pharmacophore' named entity 'CoMFA' named entity 'CypA' named entity 'hydrogen bond acceptors' named entity 'pharmacophore' named entity 'CoMFA' named entity '3D-QSAR' named entity 'conformation' named entity 'Pharmacophore modeling' named entity 'training set' named entity 'hydrogen bond' named entity 'QSAR' named entity 'structural components' named entity 'hydrophobic' named entity 'ligand binding' named entity 'standard model' named entity 'steric bulky substituents' named entity 'steric' named entity 'PPIase' named entity 'molecule' named entity 'training set' named entity 'statistical significance' named entity 'CypA' named entity 'hydrogen bond acceptors' named entity 'inhibitory activity' named entity 'Partial Least Squares' named entity 'hydrogen bonds' named entity 'hydrophilic' named entity 'aryl' named entity 'hydrophobic interaction' named entity 'binding pocket' named entity 'viral replication' named entity 'pharmacophore' named entity 'independent variables' named entity 'virtual screening' named entity 'pharmacophore' named entity 'physicochemical' named entity 'nucleocapsid' named entity 'hydrogen atom' named entity 'scoring function' named entity 'CypA' named entity 'moiety' named entity 'pharmacophore' named entity 'CypA' named entity 'pharmacophore' named entity 'lattice' named entity 'CypA' named entity 'rapamycin' named entity 'ligands'

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