Molecular Connectivity in Chemistry and Drug Research

Molecular Connectivity in Chemistry and Drug Research

1st Edition - January 1, 1976

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  • Author: Lemont Kier
  • eBook ISBN: 9780323158312

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Description

Medicinal Chemistry, Volume 14: Molecular Connectivity in Chemistry and Drug Research is a 10-chapter text that focuses on the molecular connectivity approach for quantitative evaluation of molecular structure of drugs. Molecular connectivity is a nonempirical derivation of numerical value that encode within them sufficient information to relate to many physicochemical and biological properties. This book outlines first the development of molecular connectivity approach, followed by considerable chapters on its application to evaluation of physicochemical properties of drugs. Other chapters explore the application of molecular connectivity to structure-activity studies in medicinal chemistry. The final chapters provide some reflections, challenges, and potential areas of investigation of molecular connectivity. Advanced undergraduate or graduate students in medicinal chemistry or pharmacology, practicing scientists, and theoretical chemists will find this book invaluable.

Table of Contents


  • Preface

    Acknowledgments

    Chapter One Structure and Properties

    I. Structural Influences on Physicochemical Properties

    II. Applications of Structure Definition

    III. The Chemical Bond Model

    IV. Additive and Constitutive Properties

    V. The Need for Quantitative Molecular Connectivity

    VI. Conclusion

    References

    Chapter Two Elements of Graph Theory and Topological Indices

    I. Definitions and Terms in Graph Theory

    II. Some Relationships in Graph Theory

    III. The Topological Matrix

    IV. Use of the Topological Matrix in Chemistry

    V. Search for a Topological Index

    VI. Evaluation of Topological Methods of Structure Representation

    References

    Chapter Three Molecular Connectivity

    I. Analysis of the Randić Scheme as Originally Proposed

    II. Formal Exposition of the Connectivity Method

    III. Enumeration and Evaluation of mXt Indices

    IV. Further Development of the Connectivity Method

    Symbols

    References

    Chapter Four Molecular Properties and Connectivity

    I. Heat of Atomization and Formation

    II. Molar Refraction and Molar Polarizability

    III. Gas Equation Empirical Constants

    IV. Diamagnetic Susceptibility

    V. Summary

    References

    Chapter Five Molar Properties and Molecular Connectivity

    I. Intermolecular Forces Influenced by Intrinsic Structure

    II. Heat of Vaporization

    III. Boiling Point

    IV. Liquid Density

    V. Water Solubility of Organic Liquids

    VI. Partition Coefficient

    VII. Summary

    References

    Chapter Six Connectivity and Nonspecific Biological Activity

    I. Drug-Receptor Phenomena

    II. Anesthetic Gases

    III. Nonspecific Local Anesthetic Activity

    IV. Nonspecific Narcotic Activity

    V. The Question of Nonspecific Drug Action

    References

    Chapter Seven Substituent Group Structure-Activity Relationships

    I. Alcohol Narcosis of Barnacle Larvae

    II. Cytochrome Conversion by Phenols

    III. Enzyme Inhibitors

    IV. Microbial Inhibition

    V. Vapor Toxicities

    VI. Sweet-Tasting Nitroanilines

    VII. Summary

    References

    Chapter Eight Multiple Chi Terms Relating to Biological Activity

    I. The Parabolic Relationship and Partition Coefficient

    II. The Use of a Quadratic Expression in Chi

    III. Alternative to Quadratic Expressions in SAR

    IV. Summary

    References

    Chapter Nine Use of Physical Property Terms with Connectivity Functions

    I. Inhibition of Aspergilus niger

    II. The Toxicity of Diethyl Phenyl Phosphates

    III. Inhibition of A. niger by Substituted Phenols

    IV. Chlorosis in Lemna minor by Phenols

    V. Inhibition of T. mentagrophytes

    VI. Summary

    References

    Chapter Ten Reflections on the Nature and Future of Connectivity

    I. The Formulation of χ

    II. Interpretation of χ Terms

    III. Comparison of Shape Characteristics

    IV. Challenging Problems

    V. Future Work

    VI. Approaches to the Use of Connectivity in Drug Design

    VII. Final Summary

    References

    Appendix A

    I. Tables of mχt Terms

    II. Calculation of 1χv values from 1χ

    III. Sample Calculation of 1χv from Tables I and II Using the S Terms from Tables III-VI

    IV. Calculation of 1χ from 1χv for Substituted Benzenes and Related Compounds

    V. Sample Calculations of 1χ from 1χv

    Appendix Β

    Index

Product details

  • No. of pages: 272
  • Language: English
  • Copyright: © Academic Press 1976
  • Published: January 1, 1976
  • Imprint: Academic Press
  • eBook ISBN: 9780323158312

About the Author

Lemont Kier

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