Thermodynamic cycles and their application in protein targets

Aman Chandra Kaushik, Ajay Kumar, Shiv Bharadwaj, Ravi Chaudhary, Shakti Sahi

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

A key part of drug design and development is the optimization of molecular interactions between an engineered drug candidate and its binding target. Thermodynamic characterization provides information about the balance of energetic forces driving binding interactions and is essential for understanding and optimizing molecular interactions. Comprehensive thermodynamic evaluation is vital in the drug development process to speed drug development towards an optimal energetic interaction profile while retaining good pharmacological properties. Practical thermodynamic approaches, such as enthalpic optimization, thermodynamic optimization plots and the enthalpic efficiency index, have now been developed to provide proven utility in design process. Improved throughput in calorimetric methods remains essential for even greater integration of thermodynamics into drug design.

Original languageEnglish
Title of host publicationSpringerBriefs in Computer Science
PublisherSpringer
Pages43-46
Number of pages4
Edition9783319757315
DOIs
StatePublished - 1 Jan 2018
Externally publishedYes

Publication series

NameSpringerBriefs in Computer Science
Number9783319757315
Volume0
ISSN (Print)2191-5768
ISSN (Electronic)2191-5776

Keywords

  • Enthalpic efficiency index
  • Enthalpic optimization
  • Pharmacological properties
  • Thermodynamic characterization

ASJC Scopus subject areas

  • General Computer Science

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