Приказ основних података о документу
Prediction of hepatic microsomal intrinsic clearance and human clearance values for drugs
dc.creator | Nikolić, Katarina | |
dc.creator | Agbaba, Danica | |
dc.date.accessioned | 2019-09-02T11:16:52Z | |
dc.date.available | 2019-09-02T11:16:52Z | |
dc.date.issued | 2009 | |
dc.identifier.issn | 1093-3263 | |
dc.identifier.uri | https://farfar.pharmacy.bg.ac.rs/handle/123456789/1200 | |
dc.description.abstract | Twenty-nine drugs of different structures were used in theoretical QSAR analysis of human hepatic microsomal intrinsic clearance (in vitro T(1/2) and in vitro CL(int)') and whole body clearance (CL(blood)). The examined compounds demonstrated a wide range of scaled intrinsic clearance values. Constitutional, geometrical, physico-chemical and electronic descriptors were computed for the examined structures by use of the Marvin Sketch 5.1.3_2, the Chem3D Ultra 7.0.0 and the Dragon 5.4 program. Partial least squares regression (PLSR), has been applied for selection of the most relevant molecular descriptors and development of quantitative structure-activity relatioship (QSAR) model for human hepatic microsomal intrinsic clearance (in vitro T(1/2)). Optimal QSAR models with nine and ten variables, R(2) > 0.808 and cross-validation parameter q(pre)(2) > 0.623, were selected and compared. Since the microsomal in vitro T(1/2) data can be used for calculation of in vitro CL(int)' and in vivo CL(blood), the developed QSAR model will enable one to analyze the kinetics of cytochrome P450-mediated reactions in term of intrinsic clearance and whole body clearance. A comparison is made between predictions produced from the QSAR analysis and experimental data, and there appears to be generally satisfactory correlations with the literature values for intrinsic clearance data. | en |
dc.publisher | Elsevier Science Inc, New York | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142071/RS// | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Graphics & Modelling | |
dc.subject | QSAR | en |
dc.subject | Hepatic clearance | en |
dc.subject | Human clearance | en |
dc.subject | Drug metabolism | en |
dc.subject | Cytochrome P450 enzyme | en |
dc.title | Prediction of hepatic microsomal intrinsic clearance and human clearance values for drugs | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Aгбаба, Даница; Николић, Катарина; | |
dc.citation.volume | 28 | |
dc.citation.issue | 3 | |
dc.citation.spage | 245 | |
dc.citation.epage | 252 | |
dc.citation.other | 28(3): 245-252 | |
dc.citation.rank | M21 | |
dc.identifier.wos | 000271349300005 | |
dc.identifier.doi | 10.1016/j.jmgm.2009.08.002 | |
dc.identifier.pmid | 19713138 | |
dc.identifier.scopus | 2-s2.0-70349584738 | |
dc.type.version | publishedVersion |