Literature DB >> 18966526

Estimation of the ionization pK(a) of pharmaceutical substances using the computer program Sparc.

S H Hilal1, Y El-Shabrawy, L A Carreira, S W Karickhoff, S S Toubar, M Rizk.   

Abstract

The computer program sparc was used to calculate the pK(a) values of some important pharmaceutical substances. The sparc models proved to be suitable for estimating the pK(a) values of beta-adrenergic blocking agents and benzodiazepine drugs. Ionization macroconstants, microconstants, zwitterionic equilibria, speciation curves as a function of the pH and the isoelectric points of a semi-essential amino acid, arginine, and an anti-inflammatory, niflumic acid, were calculated.

Entities:  

Year:  1996        PMID： 18966526     DOI： 10.1016/0039-9140(95)01789-5

Source DB:  PubMed          Journal:  Talanta        ISSN： 0039-9140            Impact factor:   6.057


  5 in total

1.  Linear Free Energy Relationships for Metal-Ligand Complexation: Bidentate Binding to Negatively-Charged Oxygen Donor Atoms.

Authors:  Richard F Carbonaro; Yasemin B Atalay; Dominic M Di Toro
Journal:  Geochim Cosmochim Acta       Date:  2011-05-01       Impact factor: 5.010

Review 2.  Modeling kinetics of subcellular disposition of chemicals.

Authors:  Stefan Balaz
Journal:  Chem Rev       Date:  2009-05       Impact factor: 60.622

3.  Molecular determinants of ligand selectivity for the human multidrug and toxin extruder proteins MATE1 and MATE2-K.

Authors:  Bethzaida Astorga; Sean Ekins; Mark Morales; Stephen H Wright
Journal:  J Pharmacol Exp Ther       Date:  2012-03-14       Impact factor: 4.030

4.  Second generation tetrahydroquinoline-based protein farnesyltransferase inhibitors as antimalarials.

Authors:  Pravin Bendale; Srinivas Olepu; Praveen Kumar Suryadevara; Vivek Bulbule; Kasey Rivas; Laxman Nallan; Brian Smart; Kohei Yokoyama; Sudha Ankala; Prakash Rao Pendyala; David Floyd; Louis J Lombardo; David K Williams; Frederick S Buckner; Debopam Chakrabarti; Christophe L M J Verlinde; Wesley C Van Voorhis; Michael H Gelb
Journal:  J Med Chem       Date:  2007-08-28       Impact factor: 7.446

5.  Structural and energetic analysis of 2-aminobenzimidazole inhibitors in complex with the hepatitis C virus IRES RNA using molecular dynamics simulations.

Authors:  Niel M Henriksen; Hamed S Hayatshahi; Darrell R Davis; Thomas E Cheatham
Journal:  J Chem Inf Model       Date:  2014-06-03       Impact factor: 4.956
  5 in total

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