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Thermodynamic studies for drug design and screening

, PhD (Instructor of Medicine, Assistant Director, Biophysics Core Facility) & , PhD (James Graham Brown Chair in Cancer Biophysics, Professor of Medicine, Professor of Biochemistry (adjunct), Director, Biophysics Core Facility)
Pages 299-314 | Published online: 08 Mar 2012

Bibliography

  • Henry CM. Structure-based drug design. Chem Eng News 2001;79(23):69-74
  • Holdgate GA. Thermodynamics of binding interactions in the rational drug design process. Expert Opin Drug Discov 2007;2(8):1103-14
  • Holdgate GA, Ward WHJ. Measurements of binding thermodynamics in drug discovery. Drug Discov Today 2005;10(22):1543-50
  • Chaires JB. Possible origin of differences between van't Hoff and calorimetric enthalpy estimates. Biophys Chem 1997;64(1-3):15-23
  • Naghibi H, Tamura A, Sturtevant JM. significant discrepancies between van't hoff and calorimetric enthalpies. Proc Natl Acad Sci USA 1995;92(12):5597-9
  • Chaires JB. Calorimetry and thermodynamics in drug design. Annu Rev Biophys 2008;37:135-51
  • Freire E. Do enthalpy and entropy distinguish first in class from best in class? Drug Discov Today 2008;13(19-20):869-74
  • Cooper A. Heat does not come in different colours: entropy-enthalpy compensation, free energy windows, quantum confinement, pressure perturbation calorimetry, solvation and the multiple causes of heat capacity effects in biomolecular interactions. Biophys Chem 2001;93(2-3):215-30
  • Sharp K. Entropy–enthalpy compensation: fact or artifact? Protein Sci 2001;10(3):661-7
  • Freire E. A Thermodynamic approach to the affinity optimization of drug candidates. Chem Biol Drug Des 2009;74(5):468-72
  • Ruben AJ, Kiso Y, Freire E. Overcoming roadblocks in lead optimization: a thermodynamic perspective. Chem Biol Drug Des 2006;67(1):2-4
  • Whitesides GM, Krishnamurthy VM. Designing ligands to bind proteins. Q Rev Biophys 2005;38(4):385-95
  • Ladbury JE, Klebe G, Freire E. Adding calorimetric data to decision making in lead discovery: a hot tip. Nat Rev Drug Discov 2010;9(1):23-7
  • Ferenczy GG, Keseru GM. Thermodynamics guided lead discovery and optimization. Drug Discov Today 2010;15(21-22):919-32
  • Ferenczy GG, Keseru GM. Enthalpic efficiency of ligand binding. J Chem Inf Model 2010;50(9):1536-41
  • Meanwell NA. Improving drug candidates by design: a focus on physicochemical properties as a means of improving compound disposition and safety. Chem Res Toxicol 2011;24(9):1420-56
  • Bruylants G, Wouters J, Michaux C. Differential scanning calorimetry in life science: thermodynamics, stability, molecular recognition and application in drug design. Curr Med Chem 2005;12(17):2011-20
  • Garbett NC. The use of calorimetry to study ligand-DNA interactions. In: Aldrich-Wright J, editor. Metallointercalators. Springer-Verlag/Wien, Heidelberg; Germany: 2011. p. 299-324
  • Pierce MM, Raman CS, Nall BT. Isothermal titration calorimetry of protein-protein interactions. Methods 1999;19(2):213-21
  • Spink CH, Wellman SE. Thermal denaturation as a tool to study DNA-ligand interactions. Methods Enzymol 2001;340:193-211
  • Chaires JB, Shi X. Thermal denaturation of drug-DNA complexes: tools and tricks. In: Waring MJ, editor. Sequence-Specific DNA Binding Agents. Royal Society of Chemistry; Cambridge: 2006. p. 130-51
  • Crothers DM. Statistical thermodynamics of nucleic acid melting transitions with coupled binding equilibria. Biopolymers 1971;10(11):2147-60
  • McGhee JD. Theoretical calculations of the helix-coil transition of DNA in the presence of large, cooperatively binding ligands. Biopolymers 1976;15(7):1345-75
  • Schellman JA. The factors affecting the stability of hydrogen-bonded polypeptide structures in solution. J Phys Chem 1958;62(12):1485-94
  • Jelesarov I, Bosshard HR. Isothermal titration calorimetry and differential scanning calorimetry as complementary tools to investigate the energetics of biomolecular recognition. J Mol Recognit 1999;12:3-18
  • Cooper A, Nutley MA, Wadood A. Differential scanning microcalorimetry. In: Chowdhry BZ, Harding SE, editors. Protein-Ligand Interactions: hydrodynamics and Calorimetry: a Practical Approach. Oxford University Press; Oxford, UK: 2001. p. 287-318
  • Brandts JF, Lin L-N. Study of strong to ultratight protein interactions using differential scanning calorimetry. Biochemistry 1990;29(29):6927-40
  • Zhang Y-L, Zhang Z-Y. Low-affinity binding determined by titration calorimetry using a high-affinity coupling ligand: a thermodynamic study of ligand binding to protein tyrosine phosphatase 1B. Anal Biochem 1998;261(2):139-48
  • Ren J, Jenkins TC, Chaires JB. Energetics of intercalation reactions. Biochemistry 2000;39(29):8439-47
  • Bishop GR, Ren J, Polander BC, Energetic basis of molecular recognition in a DNA aptamer. Biophys Chem 2007;126(1-3):165-75
  • Ladbury JE. Calorimetry as a tool for understanding biomolecular interactions and an aid to drug design. Biochem Soc Trans 2010;38(4):888-93
  • Schwalbe H, Rinnenthal J. Thermodynamics: the world is flat. Nat Chem Biol 2010;6(5):312-13
  • Bissantz C, Kuhn B, Stahl M. A Medicinal chemist's guide to molecular interactions. J Med Chem 2010;53(14):5061-84
  • Scott AD, Phillips C, Alex A, Thermodynamic optimization in drug discovery: a case study using carbonic anhydrase inhibitors. Chem Med Chem 2009;4:1985-9
  • Reynolds CH, Holloway MK. Thermodynamics of ligand binding and efficiency. ACS Med Chem Lett 2011;2(6):433-7
  • Zhang R, Monsma F. Fluorescence-based thermal shift assays. Curr Opin Drug Discov Dev 2010;13(4):389-402
  • Pantoliano MW, Petrella EC, Kwasnoski JD, High-density miniaturized thermal shift assays as a general strategy for drug discovery. J Biomol Screen 2001;6(6):429-40
  • Cummings MD, Farnum MA, Nelen MI. Universal screening methods and applications of thermofluor®.. J Biomol Screen 2006;11(7):854-63
  • Todd MJ, Salemme FR. Direct binding assays for pharma screening. Genet Eng News 2003;23:(3):28-29
  • Lo M-C, Aulabaugh A, Jin G, Evaluation of fluorescence-based thermal shift assays for hit identification in drug discovery. Anal Biochem 2004;332(1):153-9
  • Waldron TT, Murphy KP. Stabilization of proteins by ligand binding: application to drug screening and determination of unfolding energetics. Biochemistry 2003;42(17):5058-64
  • Plotnikov V, Rochalski A, Brandts M, An Autosampling differential scanning calorimeter instrument for studying molecular interactions. Assay Drug Dev Technol 2002;1(1-1):83-90
  • Holt PA, Buscaglia R, Trent JO, Chaires JB. A discovery funnel for nucleic acid binding drug candidates. Drug Dev Res 2011;72(2):178-86
  • Torres FE, Recht MI, Coyle JE, Higher throughput calorimetry: opportunities, approaches and challenges. Curr Opin Struct Biol 2010;20:598-605
  • Wang L, Wang B, Lin Q. Demonstration of MEMS-based differential scanning calorimetry for determining thermodynamic properties of biomolecules. Sensors Actuators B 2008;134:953-8
  • Wang B, Lin Q. A MEMS differential scanning calorimeter for thermodynamic characterization of biomolecules [abstract 821-824]. 2011 IEEE 24th International Conference on Micro Electro Mechanical Systems (MEMS); Cancun, Mexico; 2011
  • Lerchner J, Wolf A, Wolf G, A new micro-fluid chip calorimeter for biochemical applications. Thermochim Acta 2006;445(2):144-50
  • Lerchner J, Wolf A, Schneider H-J, Nano-calorimetry of small-sized biological samples. Thermochim Acta 2008;477(1-2):48-53
  • Lerchner J, Maskow T, Wolf G. Chip calorimetry and its use for biochemical and cell biological investigations. Chem Eng Process 2008;47(6):991-9
  • Ahmad LM, Towe B, Wolf A, Binding event measurement using a chip calorimeter coupled to magnetic beads. Sens Actuators B Chem 2010;145(1):239-45
  • Vermeir S, Nicolai BM, Verboven P, Microplate differential calorimetric biosensor for ascorbic acid analysis in food and pharmaceuticals. Anal Chem 2007;79(16):6119-27
  • Verhaegen K, Baert K, Simaels J, Van Driessche W. A high-throughput silicon microphysiometer. Sens Actuators A Phys 2000;82(1-3):186-90
  • Torres FE, Kuhn P, De Bruyker D, Enthalpy arrays. Proc Natl Acad Sci USA 2004;101(26):9517-22
  • Recht MI, Torres FE, De Bruyker D, Measurement of enzyme kinetics and inhibitor constants using enthalpy arrays. Anal Biochem 2009;388(2):204-12
  • Hinz H-J, Schwarz FP. Measurement and analysis of results obtained on biological substances with differential scanning calorimetry. Pure Appl Chem 2001;73(4):745-59

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