Molecular docking cannot accurately predict drug off-target effects: Implications for the role of voriconazole in the exacerbation of myasthenia gravis

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Published inMuscle & nerve Vol. 49; no. 1; pp. 147 - 148
Main Author Deftereos, Spyros N.
Format Journal Article
LanguageEnglish
Published United States Blackwell Publishing Ltd 01.01.2014
Wiley Subscription Services, Inc
Subjects
Antifungal Agents - adverse effects
Blepharoptosis - chemically induced
Female
Humans
Myasthenia Gravis - complications
Ophthalmoplegia - chemically induced
Pyrimidines - adverse effects
Triazoles - adverse effects
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Author Deftereos, Spyros N.
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References Alonso H, Bliznyuk AA, Gready JE. Combining docking and molecular dynamic simulations in drug design. Med Res Rev 2006;26:531-568.
Purkins L, Wood N, Ghahramani P, Greenhalgh K, Allen MJ, Kleinermans D. Pharmacokinetics and safety of voriconazole following intravenous- to oral-dose escalation regimens. Antimicrob Agents Chemother 2002;46:2546-2553.
van Lipzig MM, ter Laak AM, Jongejan A, Vermeulen NP, Wamelink M, Geerke D, et al. Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method. J Med Chem 2004 12;47:1018-1030.
Azzam R, Shaikh AG, Serra A, Katirji B. Exacerbation of myasthenia gravis with voriconazole. Muscle Nerve 2013;47:928-930.
Latli B, D'Amour K, Casida JE. Novel and potent 6-chloro-3-pyridinyl ligands for the a4b2 neuronal nicotinic acetylcholine receptor. J Med Chem 1999;42:2227-2234.
Suenaga A, Okimoto N, Hirano Y, Fukui K. An efficient computational method for calculating ligand binding affinities. PLoS One 2012;7:e42846.
Wenningman I, Dilger JP. The kinetics of inhibition of nicotinic acetylcholine receptors by (+)-tubocurarine and pancuronium. Mol Pharmacol 2001;60:790-796.
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2002; 46
2004; 12
2006; 26
24123082 - Muscle Nerve. 2014 Jan;49(1):148
23666793 - Muscle Nerve. 2013 Jun;47(6):928-30
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  article-title: Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method
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  article-title: The kinetics of inhibition of nicotinic acetylcholine receptors by (+)‐tubocurarine and pancuronium
  publication-title: Mol Pharmacol
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  start-page: 531
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  article-title: Combining docking and molecular dynamic simulations in drug design
  publication-title: Med Res Rev
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  year: 2002
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  article-title: Pharmacokinetics and safety of voriconazole following intravenous‐ to oral‐dose escalation regimens
  publication-title: Antimicrob Agents Chemother
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  article-title: An efficient computational method for calculating ligand binding affinities
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  article-title: Novel and potent 6‐chloro‐3‐pyridinyl ligands for the a4b2 neuronal nicotinic acetylcholine receptor
  publication-title: J Med Chem
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  year: 2013
  end-page: 930
  article-title: Exacerbation of myasthenia gravis with voriconazole
  publication-title: Muscle Nerve
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SubjectTerms Antifungal Agents - adverse effects
Blepharoptosis - chemically induced
Female
Humans
Myasthenia Gravis - complications
Ophthalmoplegia - chemically induced
Pyrimidines - adverse effects
Triazoles - adverse effects
Title Molecular docking cannot accurately predict drug off-target effects: Implications for the role of voriconazole in the exacerbation of myasthenia gravis
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