The applicability of molecular descriptors for designing an electrospray ionization mass spectrometry compatible library for drug discovery.

نویسندگان

  • Jennifer C Copeland
  • Levi J Zehr
  • Ronald L Cerny
  • Robert Powers
چکیده

Detecting a small molecular-weight compound by electrospray ionization mass spectrometry (ESI-MS) requires the compound to obtain a charge. Factors such as gas-phase proton affinities and analyte surface activity are correlated with a positive ESI-MS response, but unfortunately it is extremely challenging to predict from a chemical structure alone if a compound is likely to yield an observable molecular-ion peak in an ESI-MS spectrum. Thus, the design of a chemical library for an ESI-MS ligand-affinity screen is particularly daunting. Only 56.9% of the compounds from our FAST-NMR functional library [1] were detectable by ESI-MS. An analysis of ~1,600 molecular descriptors did not identify any correlation with a positive ESI-MS response that cannot be attributed to a skewed population distribution. Unfortunately, our results suggest that molecular descriptors are not a valuable approach for designing a chemical library for an MS-based ligand affinity screen.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Electrospray Ionization Efficiency Is Dependent on Different Molecular Descriptors with Respect to Solvent pH and Instrumental Configuration

Over the past decades, electrospray ionization for mass spectrometry (ESI-MS) has become one of the most commonly employed techniques in analytical chemistry, mainly due to its broad applicability to polar and semipolar compounds and the superior selectivity which is achieved in combination with high resolution separation techniques. However, responsiveness of an analytical method also determin...

متن کامل

A Rapid, Simple, Liquid Chromatographic-Electrospray Ionization, Ion Trap Mass Spectrometry Method for the Determination of Finasteride in Human Plasma and its Application to Pharmacokinetic Study

     A fast, accurate, sensitive, selective and reliable method using reversed-phase high performance liquid chromatography coupled to electrospray ionization ion trap mass spectrometry was developed and validated for the determination of finasteride in human plasma. After protein precipitation with perchloric acid, satisfactory separation was achieved on a Zorbax Eclipse® C8 analytical column u...

متن کامل

A Rapid, Simple, Liquid Chromatographic-Electrospray Ionization, Ion Trap Mass Spectrometry Method for the Determination of Finasteride in Human Plasma and its Application to Pharmacokinetic Study

     A fast, accurate, sensitive, selective and reliable method using reversed-phase high performance liquid chromatography coupled to electrospray ionization ion trap mass spectrometry was developed and validated for the determination of finasteride in human plasma. After protein precipitation with perchloric acid, satisfactory separation was achieved on a Zorbax Eclipse® C8 analytical column u...

متن کامل

Quantification of Melittin in Iranian Honey Bee (Apis mellifera meda) Venom by Liquid Chromatography-electrospray Ionization-ion Trap Tandem Mass Spectrometry (LC-ESI-IT-MS/MS)

The current research aimed to quantify melittin (MEL) in Iranian honey bee (Apis mellifera meda) venom. To this end, a liquid chromatography-electrospray ionization-ion trap tandem mass spectrometry (LC-ESI-IT-MS/MS) approach was employed. Melittin is the main toxic peptide of honey bee venom with various biological and pharmacological activities. It was extracted with...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Combinatorial chemistry & high throughput screening

دوره 15 10  شماره 

صفحات  -

تاریخ انتشار 2012