Literature DB >> 12546895

Application of hydrogen bonding calculations in property based drug design.

Michael H Abraham1, Adam Ibrahim, Andreas M Zissimos, Yuan H Zhao, John Comer, Derek P Reynolds.   

Abstract

A drug can be characterized by "descriptors" that include size (volume) and H-bond acidity and H-bond basicity. These descriptors can be rapidly estimated from structure by a fragment scheme and used to predict physicochemical and transport properties of drug candidates (e.g. logP, solubility, gastrointestinal absorption, permeability and blood-brain distribution). The solvation equations can be interpreted to provide a qualitative chemical insight into biological partition and transport mechanisms. Applications to blood-brain partition and human intestinal absorption (HIA) are discussed.

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Year:  2002        PMID： 12546895     DOI： 10.1016/s1359-6446(02)02478-9

Source DB:  PubMed          Journal:  Drug Discov Today        ISSN： 1359-6446            Impact factor:   7.851


  10 in total

1.  Defining desirable central nervous system drug space through the alignment of molecular properties, in vitro ADME, and safety attributes.

Authors:  Travis T Wager; Ramalakshmi Y Chandrasekaran; Xinjun Hou; Matthew D Troutman; Patrick R Verhoest; Anabella Villalobos; Yvonne Will
Journal:  ACS Chem Neurosci       Date:  2010-03-25       Impact factor: 4.418

Review 2.  Recent applications of chemometrics in one- and two-dimensional chromatography.

Authors:  Tijmen S Bos; Wouter C Knol; Stef R A Molenaar; Leon E Niezen; Peter J Schoenmakers; Govert W Somsen; Bob W J Pirok
Journal:  J Sep Sci       Date:  2020-03-19       Impact factor: 3.645

3.  Physicochemical selectivity of the BBB microenvironment governing passive diffusion--matching with a porcine brain lipid extract artificial membrane permeability model.

Authors:  Oksana Tsinman; Konstantin Tsinman; Na Sun; Alex Avdeef
Journal:  Pharm Res       Date:  2010-10-14       Impact factor: 4.200

4.  Effect of tricyclic 1,2-thiazine derivatives in neuroinflammation induced by preincubation with lipopolysaccharide or coculturing with microglia-like cells.

Authors:  Benita Wiatrak; Edward Krzyżak; Berenika Szczęśniak-Sięga; Marta Szandruk-Bender; Adam Szeląg; Beata Nowak
Journal:  Pharmacol Rep       Date:  2022-09-21       Impact factor: 3.919

5.  Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

Authors:  Chérif F Matta
Journal:  J Comput Chem       Date:  2014-04-29       Impact factor: 3.376

6.  Solvent effects on the structure-property relationship of anticonvulsant hydantoin derivatives: A solvatochromic analysis.

Authors:  Nemanja Trišović; Nataša Valentić; Gordana Ušćumlić
Journal:  Chem Cent J       Date:  2011-10-14       Impact factor: 4.215

7.  Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies.

Authors:  Christoph A Bauer; Gisbert Schneider; Andreas H Göller
Journal:  J Cheminform       Date:  2019-09-11       Impact factor: 5.514

8.  3-Chloro-3-methyl-2,6-diarylpiperidin-4-ones as Anti-Cancer Agents: Synthesis, Biological Evaluation, Molecular Docking, and In Silico ADMET Prediction.

Authors:  Arulraj Ramalingam; Nurulhuda Mustafa; Wee Joo Chng; Mouna Medimagh; Sivakumar Sambandam; Noureddine Issaoui
Journal:  Biomolecules       Date:  2022-08-08

9.  An unexpected and significantly lower hydrogen-bond-donating capacity of fluorohydrins compared to nonfluorinated alcohols.

Authors:  Jérôme Graton; Zhong Wang; Anne-Marie Brossard; Daniela Gonçalves Monteiro; Jean-Yves Le Questel; Bruno Linclau
Journal:  Angew Chem Int Ed Engl       Date:  2012-05-10       Impact factor: 15.336

10.  Theoretical prediction of hydrogen-bond basicity pKBHX using quantum chemical topology descriptors.

Authors:  Anthony J Green; Paul L A Popelier
Journal:  J Chem Inf Model       Date:  2014-02-04       Impact factor: 4.956
  10 in total

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