http://rdf.ncbi.nlm.nih.gov/pubchem/patent/AU-2021103653-A4
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_4071295b4e4090a7be716a93bfe10320 |
| classificationCPCAdditional | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/C07H13-08 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B35-00 |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B5-00 |
| classificationIPCAdditional | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B35-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07H13-08 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B5-00 |
| filingDate | 2021-06-27-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| grantDate | 2022-03-31-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_e90c3a403229859d8d7814a98518e970 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_7e63dbe62049c705c768a5684383e729 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_7b980391adcca72180969d8720f4b6d8 |
| publicationDate | 2022-03-31-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | AU-2021103653-A4 |
| titleOfInvention | A METHOD OF IN SILICO SCREENING FOR A CHEMICAL COMPOUND WHICH ACTS AS A DRUG AGAINST SARS-CoV-2 |
| abstract | The present disclosure seeks to provide a method of in silico screening for a chemical ncompound which acts as a drug against SARS-CoV-2.The method comprises: identifying the nactive site of a target protein; determining active compounds (ligands) for interaction with ntarget proteins; predicting interaction between protein and ligand (active compounds) by nHADDOCK online server and validating these interactions further using Discovery studio; ngenerating computing cubic box of grid in Vina tool as per the hot spot of SARS-CoV-2 nproteins; removing water molecules from the target proteins and analysing interaction with nlow energy conformation for different ligands of the active compound and target protein site; ngenerating 2D interaction for the most accepted model in Discovery Video Visualizer version n20.1.0; and docking an optimal screened active compound further with hemagglutinin nglycoprotein (PDB ID-l RUZ) of Influenza virus. n10n100 nidentifyirgtheactiesiteofatarget proteinwhereinthetargetproteinis SARS-CoV-2spikeproteins 102 ndeterminingactivecompouinds fligands) fora r withtargetproteins,andtheirprobable nantiviral properie 104 npredictinginteracdon betweenppmteinandligandactecanpounds)byHADDOCKordineserverand nvalidatingtheeinteractnrisfurtherusingDi cstudi noptimizirg the ligand to mnimu energy by open babel GUI available at Pvxversioni2 using the8 conjugate gradientalgmrithm and caculatingdockingscor usingUnited Foce Field ngeneratingcomputingcubtbaicbhaof25A25A I idinViataolasiperthe hatsptofSARS-CoGt2 ii0 nrote--ins nremovingwatermalecues fromthetargetproteinsandanalysirnginteactionwithi lwergy 112 nconformation for different ligands ofthe actvencmpaund and targetprotein site ngenerating2DinteractoiriforthemostaceptedmodelinDiscoveryVideoVisualizerversion2.1.0 114 ndockingascreenedactivecompound eritaakvcucoefrtherwith hmgltnlymoprotein1 6 n|PDBID-1RUZ)flnfiuenzaviis nFigure 1 ne /I n(a) nFigure 2 |
| priorityDate | 2021-06-27-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 64.