نتایج جستجو برای: Volsurf

تعداد نتایج: 27  

2013
Eva M. del Amo Leo Ghemtio Henri Xhaard Marjo Yliperttula Arto Urtti Heidi Kidron

Volume of distribution and fraction unbound are two key parameters in pharmacokinetics. The fraction unbound describes the portion of free drug in plasma that may extravasate, while volume of distribution describes the tissue access and binding of a drug. Reliable in silico predictions of these pharmacokinetic parameters would benefit the early stages of drug discovery, as experimental measurin...

Journal: :European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences 2009
Julien Boccard Fania Bajot Attilio Di Pietro Serge Rudaz Ahcène Boumendjel Edwige Nicolle Pierre-Alain Carrupt

P-glycoprotein (Pgp/ABCB1) both accounts for multidrug resistance (MDR) in chemotherapy and contributes to reduce oral bioavailability and brain distribution of drugs. Flavonoids, reported as potent Pgp inhibitors, are able to bind to the cytosolic ATP-binding site and a vicinal hydrophobic pocket. In order to explore the interaction forces governing the affinity of flavonoids towards Pgp, the ...

Journal: :Molecules 2006
Hongxia He Mengjia Liu Zhibing Zheng Ying Liu Junhai Xiao Ruibin Su Chun Hu Jin Li Song Li

A series of N,N'-disubstituted-2-nitroethene-1,1-diamine and N,N'-disubstituted- N''-cyanoguanidine derivatives were prepared and evaluated for in vivo analgesic activity. The blood brain barrier (BBB) VolSurf model was used to predict the BBB permeation profiles of our synthesized compounds. Some compounds show both remarkable analgesic activity and good BBB permeation profiles, and these comp...

Journal: :Journal of combinatorial chemistry 2002
Tudor I Oprea Ismael Zamora Anna-Lena Ungell

ChemGPS, the chemical global positioning system, is a tool that combines rules (equivalent to dimensions) and objects (chemical structures) to provide a consistent chemical space map (Oprea, T. I.; Gottfries, J. J. Comb. Chem. 2001, 3, 157-166.). Rules included, initially, general properties such as size, lipophilicity, and hydrogen bond capacity, while objects include "satellites", intentional...

Journal: :Chemical & pharmaceutical bulletin 2013
Suvadra Das Partha Roy Ataul Islam Achintya Saha Arup Mukherjee

Polymer nanoparticles are veritable tools for pharmacokinetic and therapeutic modifications of bioactive compounds. Nanoparticle technology development and scaling up are however often constrained due to poor payload and improper particle dissolution. This work was aimed to develop descriptor based computational models as prior art tools for optimal payload in polymeric nanoparticles. Loading o...

Journal: :Dalton transactions 2013
Giuseppe Ermondi Giulia Caron Mauro Ravera Elisabetta Gabano Sabrina Bianco James A Platts Domenico Osella

We report QSAR calculations using VolSurf descriptors to model the lipophilicity of 53 Pt(iv) complexes with a diverse range of axial and equatorial ligands. Lipophilicity is measured using an efficient HPLC method. Previous models based on a subset of these data are shown to be inadequate, due to incompatibility of whole molecule descriptors between carboxylato and hydroxido ligands. Instead, ...

2017
Alessio Paternò Laura Goracci Salvatore Scire Giuseppe Musumarra

In the field of ionic liquids (ILs), theory-driven modeling approaches aimed at the best fit for all available data by using a unique, and often nonlinear, model have been widely adopted to develop quantitative structure-property relationship (QSPR) models. In this context, we propose chemoinformatic and chemometric data-driven procedures that lead to QSPR soft models with local validity that a...

Journal: :Medicinal chemistry (Shariqah (United Arab Emirates)) 2011
Na Li Jianyu He Yingzhuan Zhan Nan Zhou Jie Zhang

A series of novel imperatorin derivatives were synthesized from commercially available xanthotoxin. The in vitro pharmacological evaluation indicated that all of the compounds possessed potent vasodilatory activity. Among them, compounds (5b), (5d) and (5e) exhibited higher vasdilatory activity (with EC(50) values of 0.68 µM, 0.59 µM and 0.49 µM, respectively) than imperatorin (EC(50) = 1.12 µM...

Jahan B.Ghasemi, Valentin Davoudian

The β-carboline derivatives are a large group of naturally-occurring and synthetic alkaloids which have awide spectrum of biological and pharmaceutical properties. The newly developed procedure called VolSurfhas been used to explore a significant correlation between the 3D molecular interaction fields (MIF) andphysicochemical and pharmacokinetic properties of a set of 30 β-carboline compounds a...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید