About: Anti-SARS drug screening by molecular docking

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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	Anti-SARS drug screening by molecular docking
Creator	Zhang, X Li, Y Chou, K.-C Du, Q.-S Li, A.-X Wang, S.-Q Wei, D.-Q Zhang, R Gao, H Gao, W.-N Sirois, S
Source	Medline; PMC
abstract	Starting from a collection of 1386 druggable compounds obtained from the 3D pharmacophore search, we performed a similarity search to narrow down the scope of docking studies. The template molecule is KZ7088 (Chou et al., 2003, Biochem Biophys Res Commun 308: 148–151). The MDL MACCS keys were used to fingerprint the molecules. The Tanimoto coefficient is taken as the metric to compare fingerprints. If the similarity threshold was 0.8, a set of 50 unique hits and 103 conformers were retrieved as a result of similarity search. The AutoDock 3.011 was used to carry out molecular docking of 50 ligands to their macromolecular protein receptors. Three compounds, i.e., C(28)H(34)O(4)N(7)Cl, C(21)H(36)O(5)N(6), and C(21)H(36)O(5)N(6), were found that may be promising candidates for further investigation. The main feature shared by these three potential inhibitors as well as the information of the involved side chains of SARS Cov Mpro may provide useful insights for the development of potent inhibitors against SARS enzyme.
has issue date	2006-05-22(xsd:dateTime)
bibo:doi	10.1007/s00726-006-0361-7
bibo:pmid	16715412
has license	no-cc
sha1sum (hex)	9e6c22c400a84799c34c3182ba7a41c31a1f32b4
schema:url	https://doi.org/10.1007/s00726-006-0361-7
resource representing a document's title	Anti-SARS drug screening by molecular docking
has PubMed Central identifier	PMC7087968
has PubMed identifier	16715412
schema:publication	Amino Acids
resource representing a document's body	covid:9e6c22c400a84799c34c3182ba7a41c31a1f32b4#body_text
is schema:about of	named entity 'Three' named entity 'threshold' named entity 'UNIQUE' named entity 'COLLECTION' named entity 'TO COMPARE' named entity 'MDL' named entity 'SET' named entity 'TEMPLATE MOLECULE' named entity 'TAKEN' named entity 'PERFORMED' named entity 'MAIN' named entity 'USED' named entity 'CARRY' named entity 'COEFFICIENT' named entity 'MACCS' named entity 'CHAINS' named entity 'USEFUL' named entity '103' named entity '308' named entity 'ENZYME' named entity 'KEYS' named entity 'METRIC' named entity 'THRESHOLD' named entity 'FINGERPRINTS' named entity 'PHARMACOPHORE' named entity 'PROVIDE' named entity 'THESE' named entity 'DEVELOPMENT' named entity 'FOUND' named entity 'THEIR' named entity 'SARS' named entity '0.8' named entity 'SIMILARITY' named entity 'STARTING' named entity 'HITS' named entity 'INHIBITORS' named entity 'SHARED' named entity 'MOLECULES' named entity '148' named entity 'MOLECULAR DOCKING' named entity 'LIGANDS' named entity 'DRUG SCREENING' named entity 'MOLECULAR DOCKING' named entity 'DOCKING' named entity 'MAY BE' named entity 'SARS' named entity 'FINGERPRINT' named entity 'FEATURE' named entity 'STUDIES' named entity 'INVESTIGATION' named entity 'SCOPE' named entity 'INVOLVED' named entity 'POTENTIAL' named entity 'RES' named entity 'INSIGHTS' named entity 'NARROW' named entity 'SEARCH' named entity 'PROTEIN RECEPTORS' named entity 'INFORMATION' named entity 'AS A RESULT OF' named entity 'OBTAINED' covid:arg/9e6c22c400a84799c34c3182ba7a41c31a1f32b4 named entity 'retrieved' named entity 'result' named entity 'investigation' named entity 'potent' named entity 'involved' named entity 'protein' named entity 'molecular docking' named entity 'SARS' named entity 'drug screening'

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