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.
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Elsevier Science Publishing Co Inc
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978-0-12-406550-5 (9780124065505)
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PrefaceI. 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 ReferencesII. General Considerations of Quantum Theory I. Classical Mechanics II. Quantum Mechanics III. Atomic and Molecular Structure IV. Molecular Orbitals References Supplemental ReadingIII. Molecular Orbital Calculations I. Hueckel p-Electron Approximation II. Modified p-Electron Hueckel Methods III. Self-Consistent Field p-Electron Method IV. Methods of Treating s Bonds V. All-Valence Methods VI. Analysis of Methods ReferencesIV. Significance of Molecular Orbital Indices I. Properties Related to Total Energy II. Properties Related to Orbital Energies III. Properties Related to Charge ReferencesV. Practical Considerations of Molecular Orbital Applications I. Biological Events II. Biological Data III. MO Calculations ReferencesVI. 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 ReferencesVII. 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 ReferencesVIII. Molecular Conformation I. Muscarinic Pharmacophore II. Nicotinic Pharmacophore III. Histamine Pharmacophores IV. Serotonin Pharmacophore V. Cortisol and Antiinflammation VI. a-Adrenergic Agents VII. Nucleoside Conformation VIII. Sugar Conformation IX. Amino Acid Conformation X. Summary ReferencesIX. Acid-Base Phenomena I. General Considerations II. Dissociation of Amino Acids III. Basicity and Folic Acid Inhibition IV. Sulfonamide Activity V. Summary ReferencesX. Hydrogen Bonding I. Theory II. Anticonvulsants III. Purine and Pyrimidine Base Pairing IV. Cholinesterase Inhibitor Binding ReferencesXI. Dispersion Forces I. Dispersion Force Theory II. Molecular Orbital Treatment of Dispersion ReferencesXII. Future Directions of Molecular Orbital Studies I. Methods II. Future Areas of Study III. Final Summary ReferencesAuthor IndexSubject Index
