select ad.sno,ad.journal,ad.title,ad.author_names,ad.abstract,ad.abstractlink,j.j_name,vi.* from articles_data ad left join journals j on j.journal=ad.journal left join vol_issues vi on vi.issue_id_en=ad.issue_id where ad.sno_en='24047' and ad.lang_id='10' and j.lang_id='10' and vi.lang_id='10' Effect of Molecular Structure, Substrate and Docking Scores | 24047
மருந்து வளர்சிதை மாற்றம் மற்றும் நச்சுயியல் இதழ்

மருந்து வளர்சிதை மாற்றம் மற்றும் நச்சுயியல் இதழ்
திறந்த அணுகல்

ஐ.எஸ்.எஸ்.என்: 2157-7609

சுருக்கம்

Effect of Molecular Structure, Substrate and Docking Scores on the Prediction of the Inhibition Constants of P-glycoprotein Inhibitors

Mohsen Sharifi, Alexey V Raevsky and Taravat Ghafourian

P-glycoprotein (P-gp) is a multispecific transporter which has a natural detoxification role. The inhibition of substrate transport by P-gp can be presented by a number of parameters, including percentage inhibition and IC50. Inhibition constant, Ki, is believed to be a more universal parameter allowing easy comparison of data from different substrate conditions. The aim of this investigation was to use molecular descriptors of the inhibitors, docking scores, and the parameters of the probe substrate for the development of Quantitative Structure-Activity Relationships (QSARs) for the prediction of P-gp inhibition constants. QSARs were developed using a number of data mining and pre-processing feature selection methods. A chi-square based regression tree followed by a boosted trees model were the most accurate in the estimation of Ki. The selected models incorporated molecular descriptors of the inhibitors followed by the molecular descriptors of probe substrates, whereas no docking scores were selected by the models. Potent P-gp inhibitors showed higher lipophilicity and molecular weights than those molecules defined by Oprea's rule.

மறுப்பு: இந்த சுருக்கமானது செயற்கை நுண்ணறிவு கருவிகளைப் பயன்படுத்தி மொழிபெயர்க்கப்பட்டது மற்றும் இன்னும் மதிப்பாய்வு செய்யப்படவில்லை அல்லது சரிபார்க்கப்படவில்லை.
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