Molecular Orbital Theory In Drug Research

Molecular Orbital Theory In Drug Research

1st Edition - January 28, 1971

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  • Author: Lemont Kier
  • eBook ISBN: 9780323158275

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Medicinal Chemistry, Volume 10: Molecular Orbital Theory in Drug Research is a 12-chapter text that emerged from a series of lectures presented to graduate students in medicinal chemistry at the University of Michigan. After dealing with the general considerations of drug phenomena and quantum theory, this book goes on exploring the various molecular orbital calculation methods and the significance of molecular orbital indices. The subsequent chapters on the applications of molecular orbital theory are organized on the basis of physical chemical phenomena concluded from the studies described to be involved in the biological activity. These chapters also look into the correlations between indices reflecting covalent bond formation and biological activity. This text further examines the charge transfer mechanisms of several drug classes. The remaining chapters are devoted to the use of molecular orbital theory in several aspects of drug research, including molecular conformation, acid-base phenomena, hydrogen bonding, and dispersion forces. This work is directed to the advanced undergraduate or graduate students in medicinal chemistry or pharmacology, as well as to the practicing scientists interested in acquiring some understanding of molecular orbital theory. Theoretical chemists seeking information on biological phenomena amenable to semiempirical molecular orbital study will find this book invaluable.

Table of Contents

  • Preface

    I. General Considerations of Drug Phenomena

    I. Drug-Receptor Reactions

    II. Drug-Receptor Interaction Forces

    III. Consequences of Drug-Receptor Interaction

    IV. The Study of Drug-Receptor Events


    II. General Considerations of Quantum Theory

    I. Classical Mechanics

    II. Quantum Mechanics

    III. Atomic and Molecular Structure

    IV. Molecular Orbitals


    Supplemental Reading

    III. Molecular Orbital Calculations

    I. Hückel π-Electron Approximation

    II. Modified π-Electron Hückel Methods

    III. Self-Consistent Field π-Electron Method

    IV. Methods of Treating σ Bonds

    V. All-Valence Methods

    VI. Analysis of Methods


    IV. Significance of Molecular Orbital Indices

    I. Properties Related to Total Energy

    II. Properties Related to Orbital Energies

    III. Properties Related to Charge


    V. Practical Considerations of Molecular Orbital Applications

    I. Biological Events

    II. Biological Data

    III. MO Calculations


    VI. Drug Mechanisms Treated as Covalent Bond Phenomena

    I. Antimicrobial Agents

    II. Ester Hydrolysis

    III. Agricultural Agents

    IV. Enzymic Acetyl Group Transfer

    V. Skin Photosensitizing Agents

    VI. Chemical Carcinogenesis of Hydrocarbons

    VII. General Summary


    VII. Charge Transfer Mechanisms

    I. Antimalarial Drugs

    II. Hallucinogenic Activity

    III. Carcinogenic Hydrocarbons

    IV. Solution Stabilization of Menadione

    V. Local Anesthetics

    VI. Phenothiazine Tranquilizers

    VII. Nicotinic Agents

    VIII. Imidazoline Analgesics

    IX. Benzothiadiazine Antihypertensive Agents

    X. General Comments


    VIII. Molecular Conformation

    I. Muscarinic Pharmacophore

    II. Nicotinic Pharmacophore

    III. Histamine Pharmacophores

    IV. Serotonin Pharmacophore

    V. Cortisol and Antiinflammation

    VI. α-Adrenergic Agents

    VII. Nucleoside Conformation

    VIII. Sugar Conformation

    IX. Amino Acid Conformation

    X. Summary


    IX. Acid-Base Phenomena

    I. General Considerations

    II. Dissociation of Amino Acids

    III. Basicity and Folic Acid Inhibition

    IV. Sulfonamide Activity

    V. Summary


    X. Hydrogen Bonding

    I. Theory

    II. Anticonvulsants

    III. Purine and Pyrimidine Base Pairing

    IV. Cholinesterase Inhibitor Binding


    XI. Dispersion Forces

    I. Dispersion Force Theory

    II. Molecular Orbital Treatment of Dispersion


    XII. Future Directions of Molecular Orbital Studies

    I. Methods

    II. Future Areas of Study

    III. Final Summary


    Author Index

    Subject Index

Product details

  • No. of pages: 272
  • Language: English
  • Copyright: © Academic Press 1971
  • Published: January 28, 1971
  • Imprint: Academic Press
  • eBook ISBN: 9780323158275

About the Author

Lemont Kier

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