Literature DB >> 20490619

Tautomerism in drug discovery.

Alan R Katritzky1, C Dennis Hall, Bahaa El-Dien M El-Gendy, Bogdan Draghici.   

Abstract

The influence of tautomerism on the precise structure of drugs and thus of their potential to interact with biological systems is discussed from thermodynamic and kinetic aspects. The types of tautomerism encountered in the structure of drugs in current use are surveyed together with the effect of pH, solvent polarity, and temperature.

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Year:  2010        PMID： 20490619     DOI： 10.1007/s10822-010-9359-z

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  40 in total

1.  pK(a) determination of angiotensin II receptor antagonists (ARA II) by spectrofluorimetry.

Authors:  E Cagigal; L González; R M Alonso; R M Jiménez
Journal:  J Pharm Biomed Anal       Date:  2001-10       Impact factor: 3.935

Review 2.  The evolution of thalidomide and its IMiD derivatives as anticancer agents.

Authors:  J Blake Bartlett; Keith Dredge; Angus G Dalgleish
Journal:  Nat Rev Cancer       Date:  2004-04       Impact factor: 60.716

3.  1592U89, a novel carbocyclic nucleoside analog with potent, selective anti-human immunodeficiency virus activity.

Authors:  S M Daluge; S S Good; M B Faletto; W H Miller; M H St Clair; L R Boone; M Tisdale; N R Parry; J E Reardon; R E Dornsife; D R Averett; T A Krenitsky
Journal:  Antimicrob Agents Chemother       Date:  1997-05       Impact factor: 5.191

Review 4.  Zolmitriptan (Zomig).

Authors:  Alan M Rapoport; Marcelo E Bigal; Stewart J Tepper; Fred D Sheftell
Journal:  Expert Rev Neurother       Date:  2004-01       Impact factor: 4.618

Review 5.  Management of cytomegalovirus infection and disease after solid-organ transplantation.

Authors:  W van der Bij; R Speich
Journal:  Clin Infect Dis       Date:  2001-07-01       Impact factor: 9.079

6.  Valacyclovir for the suppression of recurrent genital herpes in human immunodeficiency virus-infected subjects.

Authors:  Edwin DeJesus; Anna Wald; Terri Warren; Timothy W Schacker; Sylvie Trottier; Mohsen Shahmanesh; Joanne L Hill; Clare A Brennan
Journal:  J Infect Dis       Date:  2003-09-10       Impact factor: 5.226

7.  The anti-hepatitis B virus activities, cytotoxicities, and anabolic profiles of the (-) and (+) enantiomers of cis-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine.

Authors:  P A Furman; M Davis; D C Liotta; M Paff; L W Frick; D J Nelson; R E Dornsife; J A Wurster; L J Wilson; J A Fyfe
Journal:  Antimicrob Agents Chemother       Date:  1992-12       Impact factor: 5.191

Review 8.  Type 1 and type 2 5alpha-reductase expression in the development and progression of prostate cancer.

Authors:  Lynn N Thomas; Robert C Douglas; Catherine B Lazier; Catherine K L Too; Roger S Rittmaster; Donald J Tindall
Journal:  Eur Urol       Date:  2007-11-05       Impact factor: 20.096

9.  A one-year trial of lamivudine for chronic hepatitis B. Asia Hepatitis Lamivudine Study Group.

Authors:  C L Lai; R N Chien; N W Leung; T T Chang; R Guan; D I Tai; K Y Ng; P C Wu; J C Dent; J Barber; S L Stephenson; D F Gray
Journal:  N Engl J Med       Date:  1998-07-09       Impact factor: 91.245

Review 10.  Critical review of ropinirole and pramipexole - putative dopamine D(3)-receptor selective agonists - for the treatment of RLS.

Authors:  L I Varga; N Ako-Agugua; J Colasante; L Hertweck; T Houser; J Smith; A A Watty; S Nagar; R B Raffa
Journal:  J Clin Pharm Ther       Date:  2009-10       Impact factor: 2.512
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  24 in total

1.  pK(a) based protonation states and microspecies for protein-ligand docking.

Authors:  Tim ten Brink; Thomas E Exner
Journal:  J Comput Aided Mol Des       Date:  2010-09-30       Impact factor: 3.686

2.  Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.

Authors:  Lucie Affoue Bede; Alain Kouassi Koffi; Fred-Lawson Ekozias Digre Beke; Abderrahmane Semmeq; Michael Badawi
Journal:  J Mol Model       Date:  2021-05-02       Impact factor: 1.810

3.  Assessment of the tautomeric population of benzimidazole derivatives in solution: a simple and versatile theoretical-experimental approach.

Authors:  Carlos Diaz; Ligia Llovera; Lorenzo Echevarria; Florencio E Hernández
Journal:  J Comput Aided Mol Des       Date:  2014-12-16       Impact factor: 3.686

4.  Isoindolin-1-ones Fused to Barbiturates: From Design and Molecular Docking to Synthesis and Urease Inhibitory Evaluation.

Authors:  Houman Kazemzadeh; Elham Hamidian; Faezeh Sadat Hosseini; Movahed Abdi; Fatemeh Niasari Naslaji; Meysam Talebi; Mehdi Asadi; Mahmood Biglar; Issa Zarei; Massoud Amanlou
Journal:  ACS Omega       Date:  2022-06-02

5.  Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint.

Authors:  Sedat Karabulut; Hilmi Namli; Jerzy Leszczynski
Journal:  J Comput Aided Mol Des       Date:  2013-08-07       Impact factor: 3.686

Review 6.  Rigorous incorporation of tautomers, ionization species, and different binding modes into ligand-based and receptor-based 3D-QSAR methods.

Authors:  Senthil Natesan; Stefan Balaz
Journal:  Curr Pharm Des       Date:  2013       Impact factor: 3.116

7.  A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field.

Authors:  Yong Wang; Fu-de Ren; Duan-Lin Cao
Journal:  J Mol Model       Date:  2019-10-28       Impact factor: 1.810

8.  Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.

Authors:  Daniel S Levine; Mark A Watson; Leif D Jacobson; Claire E Dickerson; Haoyu S Yu; Art D Bochevarov
Journal:  J Comput Aided Mol Des       Date:  2020-08-24       Impact factor: 3.686

9.  Binding affinity prediction for ligands and receptors forming tautomers and ionization species: inhibition of mitogen-activated protein kinase-activated protein kinase 2 (MK2).

Authors:  Senthil Natesan; Rajesh Subramaniam; Charles Bergeron; Stefan Balaz
Journal:  J Med Chem       Date:  2012-02-17       Impact factor: 7.446

10.  When biomolecules meet 2-hydrazinopyrazine: from theory through experiment to molecular levels using a wide spectrum of techniques.

Authors:  Paulina Mech; Mariusz Makowski; Anna Kawiak; Agnieszka Chylewska
Journal:  RSC Adv       Date:  2020-11-09       Impact factor: 4.036
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