Molecular Orbital Theory In Drug Research

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. Hückel p-Electron Approximation II. Modified p-Electron Hückel 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