
Molecular Orbital Theory In Drug Research
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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
References
II. General Considerations of Quantum Theory
I. Classical Mechanics
II. Quantum Mechanics
III. Atomic and Molecular Structure
IV. Molecular Orbitals
References
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
References
IV. Significance of Molecular Orbital Indices
I. Properties Related to Total Energy
II. Properties Related to Orbital Energies
III. Properties Related to Charge
References
V. Practical Considerations of Molecular Orbital Applications
I. Biological Events
II. Biological Data
III. MO Calculations
References
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
References
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
References
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
References
IX. Acid-Base Phenomena
I. General Considerations
II. Dissociation of Amino Acids
III. Basicity and Folic Acid Inhibition
IV. Sulfonamide Activity
V. Summary
References
X. Hydrogen Bonding
I. Theory
II. Anticonvulsants
III. Purine and Pyrimidine Base Pairing
IV. Cholinesterase Inhibitor Binding
References
XI. Dispersion Forces
I. Dispersion Force Theory
II. Molecular Orbital Treatment of Dispersion
References
XII. Future Directions of Molecular Orbital Studies
I. Methods
II. Future Areas of Study
III. Final Summary
References
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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