Abstract：
:A fast and accurate lipophilicity determination is fundamental in the drug discovery process, as long as it is a relevant property in the absorption, distribution, metabolism, excretion and toxicity (ADMET) of a potential drug substance. In the present work, different models based on chromatographic retention values for a large set of compounds and some of their molecular descriptors (calculated by ACD/Labs or CODESSA programs) have been examined in order to establish reliable equations for logPo/w determination from fast chromatographic hydrophobicity index (CHI) measurements. This appears to be a very interesting high-throughput methodology for screening purposes, since CHI values can be measured by UHPLC in very short runs (<4min) and molecular descriptors can be easily computed from the structure of any compound. The selected final descriptors were Abraham's hydrogen-bond acidity (A) and excess molar refraction (E) from ACD/Labs, and hydrogen-bond acidity HDCA-1/TMSA and HOMO-LUMO polarizability descriptors from CODESSA software. The proposed equations allow an accurate determination of logPo/w with standard errors in the range of 0.4 units.
journal_name
J Pharm Biomed Analjournal_title
Journal of pharmaceutical and biomedical analysisauthors
Subirats X,Rosés M,Bosch Edoi
10.1016/j.jpba.2015.12.015subject
Has Abstractpub_date
2016-08-05 00:00:00pages
26-31eissn
0731-7085issn
1873-264Xpii
S0731-7085(15)30280-6journal_volume
127pub_type
杂志文章abstract：:SR16157 (21-(2-N,N-diethylaminoethyl)oxy-7alpha-methyl-19-norpregna-1,3,5(10)-triene-3-O-sulfamate) is a novel, dual-acting estrone sulfatase inhibitor currently in preclinical development for use in breast cancer therapy. The compound has a dual mechanism of action: the sulfamate-containing parent compound SR16157 in...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2007.08.015
更新日期：2007-11-30 00:00:00
abstract：:New treatment options and improved strategies for Lysosomal Storage Disorders (LSDs) diagnosis on dried blood spot (DBS) have led to the development of several pilot newborn screening programs. Building on a previously published protocol, we devised a new 6-plex assay based on a single DBS punch incubated into a buffe...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2018.12.002
更新日期：2019-02-20 00:00:00
abstract：:After assay validation in an originating laboratory, an analytical method needs to be transferred to one or several production laboratories, because measured outcomes among the laboratories must agree. To state agreement, the locations (e.g. means) must be equivalent and the production laboratory must be non-inferior ...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2012.10.032
更新日期：2013-02-23 00:00:00
abstract：:A simple liquid-phase microextraction (LPME) device combined with high-performance liquid chromatography (HPLC) is presented for the simultaneous analysis of local anaesthetics, lidocaine, bupivacaine, and tetracaine, from human urine sample. An organic solvent showed good compatibility with the mobile phase of the HP...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2005.06.023
更新日期：2006-01-23 00:00:00
abstract：:10 homeopathic remedies commercially available (each in 3 dilutions) as sugar granules, where half of them were of organic (and half inorganic) origin were subjected to solid-state infrared spectroscopy, both in middle infrared (ATR-FTIR) and near infrared (NIR) range. Measurements were repeated six times (six days, e...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2015.06.025
更新日期：2015-11-10 00:00:00
abstract：:This study reports the first ever development and validation of a quantification method for a lantibiotic in plasma. This method was developed for the quantification of total MU1140 in Sprague Dawley rat plasma. The procedure involved acidification of plasma samples with formic acid followed by precipitation of plasma...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2008.12.022
更新日期：2009-05-01 00:00:00
abstract：:Recent data clearly show that the gut microbiota plays a significant role in the biotransformation of many endogenous molecules and xenobiotics, leading to a potential influence of this microbiotic metabolism on activation, inactivation and possible toxicity of these compounds. To study the colonic biotransformation o...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2019.07.016
更新日期：2019-10-25 00:00:00
abstract：:The assessment of polymorphism is a problematical issue for regulatory agencies, because variations among crystalline forms of active pharmaceutical ingredient (API) can lead to changes in the efficacy and safety of formulated product. Such conversions are very hard to be detected, thus, the development of techniques ...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2019.03.021
更新日期：2019-06-05 00:00:00
abstract：:Chinese medicine formula (CMF) usually contains multiple herbs and its components are very complicated, which therapeutic effects are derived from the integrative activity of multiple components. Therefore, the screening of bioactive compounds in the formula is necessary, though it is very difficult, not only for eluc...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2020.113331
更新日期：2020-07-15 00:00:00
abstract：:Solid form diversity of raw materials can be critical for the performance of the final drug product. In this study, Raman spectroscopy, image analysis and combined Raman and image analysis were utilized to characterize the solid form composition of a particulate raw material. Raman spectroscopy provides chemical infor...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2020.113744
更新日期：2021-01-30 00:00:00
abstract：:A capillary zone electrophoretic method has been developed for the quantitative analysis of three active comppounds, 12-hydroxy-desmethoxyyangonin (HD), 12-beta-d-glucopyranoside-desmethoxyyangonin (GD) and luteolin 3'-(6-E-p-coumaroyl-beta-d-glucopyranoside) (LG) in Scorzonera austriaca with UV detection at 254 nm. T...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2006.08.024
更新日期：2007-02-19 00:00:00
abstract：:A reversed-phase high-performance liquid chromatographic (HPLC) method was developed and validated for evaluating the chiral discrimination ability of CYCLOBOND I 2000 DM chiral stationary phase (CSP) towards sertraline and its related enantiomers. The effect of pH, buffer concentration as well as nature of organic mo...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2009.04.038
更新日期：2009-10-15 00:00:00
abstract：:This paper discusses the importance of profiling UV-responsive components, properly integrated with chemometric techniques, in detecting indicative parameters for quality control of honey. The minor components in honeys of different botanical and geographical origins were investigated by size SEC-UV-DAD. We diluted ho...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2011.09.006
更新日期：2012-01-25 00:00:00
abstract：:To maximize the benefits of a LIMS, the system must be integrated with the analytical instrumentation in the laboratory. This provides on-line data capture or transfer of results for matching with the corresponding sample records held within the database, which reduces transcription error checking and ensures data int...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/0731-7085(88)80068-2
更新日期：1988-01-01 00:00:00
abstract：:Amino acids playing important roles in metabolic processes are often included in dietary supplements whose use has largely expanded over the last 20 years not only in patients with particular deficiencies, but also in athletes and even common people that want to enrich their regular daily diet. In the present study, a...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2017.08.001
更新日期：2017-10-25 00:00:00
abstract：:The application of potentiometric biosensors based on membrane ion-selective electrodes for flow injection analysis (FIA) is presented. The biosensors have been obtained by covalent binding of enzyme molecules directly to surface of ion-selective membranes. The biosensor/FIA systems enable the determination of urea an...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/s0731-7085(98)00230-1
更新日期：1999-03-01 00:00:00
abstract：:An HPLC-UV method was developed for assay of linezolid in dog, rat, mouse, and rabbit plasma. Linezolid and the internal standard were extracted on a solid phase cartridge (SPE) and separated on a reversed-phase column (C8, 4.6x150 mm, 5 microm) with 20% acetonitrile in water as mobile phase. The SPE quantitatively re...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/s0731-7085(98)00310-0
更新日期：1999-06-01 00:00:00
abstract：:Nitrofurnation is an antibacterial drug. It is used in the treatment of initial or recurrent urinary tract infections caused by susceptible organisms. The cyclic voltammogram of the drug in Britton-Robinson buffers (pH 2-11) exhibited a single well-defined cathodic peak at the hanging mercury drop electrode, that due ...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/s0731-7085(02)00344-8
更新日期：2002-10-15 00:00:00
abstract：:Synercid is a combination of two semisynthetic pristinamycin derivatives, quinupristin and dalfopristin in 30:70 (w/w) ratio. A rapid and specific high-performance liquid chromatography-mass spectrometry was developed for the determination of quinupristin and dalfopristin using positive electrospray tandem mass spectr...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/s0731-7085(03)00231-0
更新日期：2003-08-21 00:00:00
abstract：:Doxorubicin is one of the most potent anti-tumor agents generally used in the treatment of bone cancer. A simple and sensitive HPLC method was developed and validated for the assay of doxorubicin. The method used a C18 Luna microbore column (50 x 1 mm) with a fluorescent detector (505 nm Ex. and 550 nm Em.). The mobil...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/s0731-7085(99)00070-9
更新日期：1999-07-01 00:00:00
abstract：:Glimepiride (Amaryl), which is a new oral antidiabetic drug in the sulfonylurea class, was analysed by using second order derivative UV spectrophotometry. The quantification of glimepiride in dimethylformamide was performed in the wavelength range of 245-290 nm at N = 6, ?lambda = 21. The second order derivative spect...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/s0731-7085(00)00445-3
更新日期：2001-01-01 00:00:00
abstract：:A method based on capillary electrophoresis with electrochemical detection has been developed for the separation and determination of paeoniflorin, sucrose, paeonoside, glucose, and fructose in Moutan Cortex for the first time. Effects of several important factors such as the concentration of NaOH, separation voltage,...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2005.11.001
更新日期：2006-04-11 00:00:00
abstract：:The review deals with the application of the NMR advanced Mosher's method for the assignment of the absolute configuration to plant and fungal metabolites belonging to different classes of natural compounds. The structural and stereochemical characterization of these naturally occurring metabolites, as well as their b...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2017.02.037
更新日期：2017-09-10 00:00:00
abstract：:A rapid and sensitive method for determination of ascaridole in rat plasma was developed based on gas chromatography-mass spectrometry (GC/MS). The analyte and internal standard (IS), naphthalene, were extracted from plasma with ethyl acetate and then separated by GC on a HP-5MS capillary analytical column (30 m x 0.2...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2008.06.017
更新日期：2008-11-04 00:00:00
abstract：:The electroreduction of ethinylestradiol at the hanging mercury drop electrode in the Britton-Robinson universal buffer of pH 2-11 was studied and its interfacial adsorptive character onto the mercury electrode surface was identified. A validated simple, rapid, sensitive, specific, precise and inexpensive square-wave ...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2005.07.024
更新日期：2006-02-13 00:00:00
abstract：:The aim of this study was to evaluate the relationship between serum levels of beta-trace protein (BTP), a low molecular weight (MW) protein, and glomerular filtration rate (GFR). GFR and serum levels of BTP, and for comparison creatinine (Creat), cystatin C (Cys) and beta 2-microglobulin (beta 2M), were measured in 6...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/s0731-7085(03)00215-2
更新日期：2003-08-08 00:00:00
abstract：:Urea is an important indicator of liver and kidney disease, and very frequently determined in clinical chemistry. The reference measurement procedures (RMPs) for serum urea recognized by the Joint Committee for Traceability in Laboratory Medicine are spectrophotometry, and isotope dilution (ID)-mass spectrometry (MS) ...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2018.09.023
更新日期：2019-01-05 00:00:00
abstract：:Aim of this work was to gain a deeper insight into the analytical profile of the macromolecular and LMW fractions of polymeric silicones present in breast implants. The study was conducted on silicone gel samples from (i) breast prostheses (Poly Implant Prothèse, PIP) explanted from a patient that needed their therape...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2013.01.040
更新日期：2013-05-05 00:00:00
abstract：:Radix Dipsaci (RD), the dried root of Dipsacus asper, is commonly used as a traditional Chinese medicine for the treatment of bone diseases and functions in strengthening bone and healing bone fractures. Nevertheless, the high polarity, non chromophores and low abundance of multiple compounds in this plant bring diffi...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2014.05.006
更新日期：2014-09-01 00:00:00
abstract：:The Xiao-Xu-Ming decoction (XXMD) is a traditional Chinese medicine prescription that is clinically used for the treatment of stroke. The active fraction of XXMD (AF-XXMD) exhibits pharmacological effects that are similar to those of XXMD. In this study, 21 primary compounds of AF-XXMD with potential anti-ischemic-str...
journal_title：Journal of pharmaceutical and biomedical analysis
pub_type： 杂志文章
doi：10.1016/j.jpba.2016.01.052
更新日期：2016-04-15 00:00:00
