prediction of in silico adme properties of 1,2-o-isopropylidene aldohexose derivatives
نویسندگان
چکیده
retention behavior of molecules mostly depends on their chemical structure. retention data of biologically active molecules could be an indirect relationship between their structure and biological or pharmacological activity, since the molecular structure affects their behavior in all pharmacokinetic stages. in the present paper, retention parameters (rm0) of biologically active 1,2-o-isopropylidene aldohexose derivatives, obtained by normal-phase thin-layer chromatography (np tlc), were correlated with selected physicochemical properties relevant to pharmacokinetics, i.e. absorption, distribution, metabolism, and elimination (adme) properties. conducted correlation analysis showed high dependence between rm0 and blood brain barrier penetration, skin permeability, enzyme inhibition, bonding affinity to nuclear receptor ligand and g protein-coupled receptors, as well as lipophilicity (expressed as hansh-leo’s parameter clog p). the statistical validity of the established polynomial dependence of the second degree between rm0 and mentioned adme properties was confirmed by standard statistical measures and leave-one-out cross-validation method. on the basis of in silico calculated adme properties and retention data, the similarity between studied molecules was examined using principal component analysis (pca). the obtained results indicate the possibility of predicting adme properties of studied compounds on the basis of their retention data (rm0). these preliminary results could be treated as guideline for selecting new 1,2-o-isopropylidene aldohexose derivatives as drug candidates.
منابع مشابه
Prediction of In Silico ADME Properties of 1,2-O-Isopropylidene Aldohexose Derivatives
Retention behavior of molecules mostly depends on their chemical structure. Retention data of biologically active molecules could be an indirect relationship between their structure and biological or pharmacological activity, since the molecular structure affects their behavior in all pharmacokinetic stages. In the present paper, retention parameters (RM0) of biologically active 1,2-O-isopropyl...
متن کاملPrediction of In Silico ADME Properties of 1,2-O-Isopropylidene Aldohexose Derivatives
Retention behavior of molecules mostly depends on their chemical structure. Retention data of biologically active molecules could be an indirect relationship between their structure and biological or pharmacological activity, since the molecular structure affects their behavior in all pharmacokinetic stages. In the present paper, retention parameters (RM0) of biologically active 1,2-O-isopropyl...
متن کاملPrediction of In-silico ADME Properties of 1,2-O-Isopropylidene Aldohexose Derivatives
Retention behaviour of molecules mostly depends on their chemical structure. Retention data of biologically active molecules could be an indirect relationship between their structure and biological or pharmacological activity, since the molecular structure affects their behaviour in all pharmacokinetic stages. In the present paper, retention parameters (R M (0)) of biologically active 1,2-O-iso...
متن کاملIn silico prediction of ADME and pharmacokinetics
The computational approach is one of the newest and fastest developing techniques in pharmacokinetics, ADME (absorption, distribution, metabolism, excretion) evaluation, drug discovery and toxicity. However, to date, the software packages devoted to ADME prediction, especially of metabolism, have not yet been adequately validated and still require improvements to be effective. Most are ‘open’ s...
متن کاملRP-HPTLC Retention Data in Correlation with the In-silico ADME Properties of a Series of s-triazine Derivatives
The properties relevant to pharmacokinetics and pharmacodynamics of four series of synthesized s-triazine derivatives have been studied by Quantitative structure-retention relationship (QSRR) approach. The chromatographic behavior of these compounds was investigated by using reversed-phase high performance thin-layer chromatography (RP-HPTLC). Chromatographic retention (RM0) was correlated with...
متن کاملRP-HPTLC Retention Data in Correlation with the In-silico ADME Properties of a Series of s-triazine Derivatives
The properties relevant to pharmacokinetics and pharmacodynamics of four series of synthesized s-triazine derivatives have been studied by Quantitative structure-retention relationship (QSRR) approach. The chromatographic behavior of these compounds was investigated by using reversed-phase high performance thin-layer chromatography (RP-HPTLC). Chromatographic retention (RM0) was correlated with...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
iranian journal of pharmaceutical researchجلد ۱۳، شماره ۳، صفحات ۸۹۹-۹۰۷
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023