About: Virtual screening for finding natural inhibitor against cathepsin-L for SARS therapy

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About: Virtual screening for finding natural inhibitor against cathepsin-L for SARS therapy 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
has title	Virtual screening for finding natural inhibitor against cathepsin-L for SARS therapy
Creator	Chou, K.-C Du, Q.-S Li, A.-X Wang, S.-Q Wei, D.-Q Zhao, K
Source	Medline; PMC
abstract	Recently Simmons et al. reported a new mechanism for SARS virus entry into target cells, where MDL28170 was identified as an efficient inhibitor of CTSL-meditated substrate cleavage with IC(50) of 2.5 nmol/l. Based on the molecule fingerprint searching method, 11 natural molecules were found in the Traditional Chinese Medicines Database (TCMD). Molecular simulation indicates that the MOL376 (a compound derived from a Chinese medicine herb with the therapeutic efficacy on the human body such as relieving cough, removing the phlegm, and relieving asthma) has not only the highest binding energy with the receptor but also the good match in geometric conformation. It was observed through docking studies that the van der Waals interactions made substantial contributions to the affinity, and that the receptor active pocket was too large for MDL21870 but more suitable for MOL736. Accordingly, MOL736 might possibly become a promising lead compound for CTSL inhibition for SARS therapy.
has issue date	2006-09-29(xsd:dateTime)
bibo:doi	10.1007/s00726-006-0403-1
bibo:pmid	16998715
has license	no-cc
sha1sum (hex)	6b7223244c7d788104bf74f5710eae178247c395
schema:url	https://doi.org/10.1007/s00726-006-0403-1
resource representing a document's title	Virtual screening for finding natural inhibitor against cathepsin-L for SARS therapy
has PubMed Central identifier	PMC7087620
has PubMed identifier	16998715
schema:publication	Amino Acids
resource representing a document's body	covid:6b7223244c7d788104bf74f5710eae178247c395#body_text
is schema:about of	named entity 'molecule' named entity 'cleavage' named entity 'Chinese' named entity 'substantial' named entity 'derived' named entity 'natural' named entity 'Virtual screening' named entity 'STUDIES' named entity 'INTERACTIONS' named entity 'NMOL' named entity 'FINGERPRINT' named entity 'EFFICIENT' covid:arg/6b7223244c7d788104bf74f5710eae178247c395 named entity 'HIGHEST' named entity 'BASED' named entity 'NEW' named entity 'CHINESE MEDICINES' named entity 'DOCKING' named entity 'MATCH' named entity '2.5' named entity 'SARS VIRUS' named entity 'GOOD' named entity 'ACTIVE' named entity 'NATURAL' named entity 'CATHEPSIN' named entity 'DER' named entity 'TRADITIONAL' named entity 'MOLECULE' named entity 'SARS' named entity 'FINDING' named entity 'INHIBITOR' named entity 'TARGET CELLS' named entity 'SARS' named entity 'BUT' named entity 'AFFINITY' named entity 'REPORTED' named entity 'REMOVING' named entity 'LARGE' named entity 'LEAD COMPOUND' named entity 'METHOD' named entity 'IDENTIFIED' named entity 'FOUND' named entity 'INHIBITION' named entity 'MOLECULES' named entity 'PHLEGM' named entity 'COUGH' named entity 'SIMULATION' named entity 'VIRUS ENTRY' named entity 'VAN' named entity 'MECHANISM' named entity 'SUBSTRATE' named entity 'INHIBITOR' named entity '28A' named entity 'OBSERVED' named entity 'THERAPEUTIC EFFICACY' named entity 'RECEPTOR' named entity 'NATURAL' named entity 'DERIVED' named entity 'VIRTUAL SCREENING' named entity 'CHINESE MEDICINE' named entity 'DATABASE' named entity 'HERB' named entity 'COMPOUND' named entity 'ASTHMA' named entity 'RECENTLY' named entity 'BINDING ENERGY' named entity 'MOLECULAR' named entity 'RELIEVING' named entity 'CTSL' named entity 'GEOMETRIC' named entity 'SUITABLE' named entity 'HUMAN BODY' named entity 'CLEAVAGE' named entity 'TOO' named entity 'WHERE' named entity 'THERAPY'

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