Rational Estimation of the QSAR (Quantitative Structure-Activity Relationships) Descriptors σ _<S°>, and Their Applecations for Medicinals Now Available
スポンサーリンク
概要
- 論文の詳細を見る
Rational estimation of the descriptor σ _<S°>, representing the dispersion and repulsion energies in the van der Waals interaction for both aliphatic and aromatic moieties, enabled us to present the descriptors of several important medicinals now available. In this work, the fundamental rule for the estimation of the descriptor for a substrate having a variety of binding modes and the correction value ΔS° necessary for aliphatic heterocycle formation are confirmed, and the descriptors for several important moieties are established according to the concept of quantitative structure-activity relationship analogy. Furthermore, several kinds of herbicides, antiinflammatory agents, hypocholesterolemics, analogesics, sympathetic stimulants, and antipsychotics are concerned in this work.
- 公益社団法人日本薬学会の論文
- 1993-03-15
著者
-
佐々木 喜男
Faculty of Pharmaceutical Sciences, Osaka University
-
佐々木 喜男
Faculty Of Pharmaceutical Sciences Osaka University
-
Takagi T
Faculty Of Pharmaceutical Sciences Setsunan University
-
高木 達也
Faculty of Pharmaceutical Sciences, Osaka University
-
高木 達也
Genome Information Research Center Osaka University
-
川木 秀子
Fuculty of Pharmacy, Kinki University
-
川木 秀子
Faculty Of Pharmaceutical Sciences Kinki University
-
高木 達也
大阪大 大学院
関連論文
- Inclusion Compounds of Cyclodextrin and Azo Dyes. IV (b). Nuclear Magnetic Resonance and Circular Dichroism Spectra of γ-Cyclodextrin and Orange II in the Solution State
- Inclusion Compounds of Cyclodextrin and Azo Dyes. Formation of a Liquid Crystal
- Inclusion Compounds of Cyclodextrin and Azo Dyes. III. ^C Nuclear Magnetic Resonance Spectra of Cyclodextrin and Azo Dyes with a Naphthalene Nucleus
- Inclusion Compounds of Cyclodextrin and Azo Dyes. II. ^1H Nuclear Magnetic Resonance and Circular Dicroism Spectra of Cyclodextrin and Azo Dyes with a Naphthalene Nucleus
- Inclusion Compound of Cyclodextrin and Azo Dye. I. Methyl Orange
- 核磁気緩和その1ο-HydroxybiphenylのChemical Shiftと緩和
- Studies on the Magnetic Resonance Spectra in Aliphatic Systems. III. M-CNDO/2 Calculation and NMR Parameters of CH_3R
- Carbon-13 Chemical Shifts of Aliphatic Systems. II. On the CNDO/2 Calculation and C-13 Chemical Shift of Substituted Methane Series
- On the Retention Index
- Thermal Hydrogen-Deuterium Exchange Reaction between Aromatic Ring Deuterium and Active Hydrogen of Substituent Group
- Carbon-13 Nuclear Magnetic Resonance Spectroscopy. VI. Studies on Carbon-13 Magnetic Resonance Spectra in Aromatic and Heteroaromatic Systems. (2). On the Chemical Shifts of Substituted Pyridine Derivatives
- Carbon-13 Nuclear Magnetic Resonance Spectroscopy. V. Studies on Carbon-13 Magnetic Resonance Spectra in Aromatic and Heteroaromatic Systems. (1). Mono- and Disubstituted Benzene Derivatives
- Electronic Indices of Cations of Monosubstituted Benzene Derivatives by omega- Technique
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. XVII. On the Electronic Indices of 3-and 4-Substituted Pyridine, 6-Substituted Quinoline and 6-Substituted Quinoxaline Derivatives
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. XVI. On the Electronic Indices of Substituted Benzene and Naphthalene Derivatives
- C-13 Resonance Chemical Shift for Substituted Ethyl and Isopropyl Derivatives
- Studies on the Proton Magnetic Resonance Spectra in Aliphatic Systems. IV. Interpretation of Substituent Effect on the Chemical Shift and Coupling Constant for Substituted Ethylene Derivatives
- Studies on the Proton Magnetic Resonance Spectra in Aliphatic Systems. III. On the JC-H of Alkyl Derivatives
- On the Cleavage Reaction Mechanism of Diphenyl Oxides and Related Compounds by Metallic Sodium in Liquid Ammonia. I.
- Studies on the Proton Magnetic Resonance Spectra in Aliphatic Systems. II. On the Inductive and Electric Field Effect of Alkyl Derivatives
- Studies on ^C Magnetic Resonance Spectroscopy. XIV. Interpretation of the ^C NMR Chemical Shifts of 2-Substituted Naphthalenes and Their 6-Methoxy Derivatives
- Studies on ^C Magnetic Resonance Spectroscopy. X. ^C Nuclear Magnetic Resonance Chemical Shifts of 2-Substituted Naphthalenes and Their 6-Methoxy Derivatives
- Studies on Heterocycles Carbon-13 Magnetic Resonance Spectroscopy. XI. Nitrogen Heterocycles. (1). 6-Substituted Quinoline and Quinoxaline Derivatives
- Revised Interpretations of Electronic Substituent Constants Using Electron Number Analysis and Molecular Electrostatic Potential
- Enhancing Effect of Pyrrolidone Derivatives on Transfermal Penetration of Phenolsulfonphthalein and Indomethacin from Aqueous Vehicle
- Development of an Applications for a Simulater of Intermolecular Potentials. III. Development of SIMP/II and SIMP/D and Their Application
- Thermochemical Aspects of Partition of Methyl- and Halogen-Substituted Alcohols in 1-Octanol/Water and a Novel Regression Analysis of Alcohol Toxicities
- Nuclear Magnetic Resonance Relaxation Study of Strychnine in Solution. Molecular Dynamics Models for the Interpretation of ^C T_1 Data and Relaxation Mechanisms of the Quaternary Carbons
- Factor Analysis of the Solute-Stationary Phase Interactions in Gas-Liquid Chromatography Using the Oblique Procrastes Transformation
- 分子間相互作用とカロリメトリ-
- 液晶NMR法によるフェノキサチインの化学構造と分子配向の研究 (化学における構造決定) -- (NMR・ESR)
- THE GASEOUS STANDARD ENTROPY S°_ (g) OF THE 3RD LAW OF THERMODYNAMICS CAN BE ESTIMATED FROM GAS-CHROMATOGRAPHIC RETENTION DATA
- NMRによるLewis塩基とTris(dipivaloylmethanato)europium間の会合定数と錯体シフトの簡易決定法について
- Nuclear Magnetic Resonance Studies of Acid-Base Association in Solution. II. Association between Ketones and Tris (dipivaloylmethanato) europium
- Nuclear Magnetic Resonance Studies of Acid-Base Association in Solution. I. Thermodynamic Parameters of the Association between Lewis Bases and Tris(dipivalomethanato)europium
- Studies on the Proton Magnetic Resonance Spectra of Aliphatic Systems. IX. Complex Shift and Equilibrium Constant of Association between Excess Amount of Aliphatic Alcohol and Tris (dipivalomethanato) europium
- Stereochemistry of Quinolizidines. V. Protonation of Benzo [α] quinolizidines and Determination of Their Nitrogen Inversion Rates
- Studies on the Proton Magnetic Resonance Spectra of Aliphatic Systems. VIII. Complex Shift and Equilibrium Constant of Aliphatic Alcohol-Tris (dipivalomethanato) europium Complex in Solution
- Studies on the Proton Magnetic Resonance Spectra of Aromatic Systems. XXI. Discussions on Stoichiometry, Equilibrium and Infinite Concentration Shift of Pyridine Base-Tris (dipivalometh-anato) europium Eu (DPM)_3 Complex in Solution
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. XII. Heterocyclic Series. (4). 4-Substituted Pyridines
- 芳香環系^1H 核磁気共鳴スペクトルの研究(第10報) : 含窒素異項環化合物の化学シフトとπ電子密度 その2 : 6-置換Quinoline誘導体
- 芳香環系^1H 核磁気共鳴スペクトルの研究(第8報) : 含窒素異項環化学シフトとπ電子密度 その1 : 3-置換Pyridine誘導体
- 芳香環系^1H核磁気共鳴スペクトルの研究(第13報) : 含窒素異項環化合物 その5 : 6-置換Quinoxaline誘導体
- Studies on the Nuclear Magnetic Resonance Spectra in Aromatic Systems. V. Discussions on the 2-Substituted and 2-Substituted 6-Methoxynaphthalene Series
- Studies on the Alkaloids of Menispermaceous Plants. CCLIX. Alkaloids of Menispermum dauricum DC. (Suppl. 7). Structures of Acutumine and Acutumidine, Chlorine-Containing Alkaloids with a Novel Skeleton
- Studies on ^C Magnetic Resonance Spectroscopy. XVI. On the Introduction of the Entropy Term ΔS° for the Elucidation of Ipso- and α-^C Substituent-Induced Chemical Shifts by an Empirical Approach
- Stereochemistry of Quinolizidines. VI. Conformation of Benzo-[α] quinolizidines and Their ^C Chemical Shifts. (2)
- Stereochemistry of Quinolizidines. IV. Conformation of Benzo [a]-quinolizidines and Their ^C Chemical Shifts
- Stereochemistry of Quinolizidines. III. Carbon-13 Magnetic Resonance Spectra of Benzo [α] quinolizidines
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. XIX. Hydrogen-Deuterium Exchange Reaction Mechanism of Deutero-aniline
- Tazettine Chemistry. X. The Structure of Products obtained from O-Methyltazettine Methine Methosalts under the Hofmann Elimination Conditions.
- Rational Estimation of the QSAR (Quantitative Structure-Activity Relationships) Descriptors σ _, and Their Applecations for Medicinals Now Available
- On the Estimation of the Quantitative Structure-Activity Relationships Descriptor σ_ for Aliphatic Compound
- Revised Substituent Entropy Constants σ_ for Di- and Tri-Substituted Benzene Derivatives, and Their Applications for Substrates Having Two Substituted Phenyl Rings
- Procedures on the Estimation of the Novel Quantitative Structure-Activity Relationship (QSAR) Descriptor σ_ for Poly-Substituted Benzene Series, and Their Polarizabilities
- Estimation of the Quantitative Structure-Activity Relationship Descriptor σ_ for Di- and Tri-Substituted Benzene Derivatives
- Solute-Stationary Phase Interaction in Gas-Liquid Chromatography. : Evaluation of the Relative Retention Value for Substituted Halogenobenzene Derivatives
- On the Solute-Stationary Phase Interaction in Gas-Liquid Chromatorgaphy. Evaluation on the Relative Retention Values for Mono- and Polyalkyo-Substituted Benzene Derivatives
- Determination of the Novel Quantitative Structure-Activity Relationships Descriptor σ_ for Di- and Trisubstituted Benzene Derivatives
- Feasibility of Estimating the Novel Quantitative Structure-Activity Relationship (QSAR) Descriptor σ_ by Means of Gas-Liquid Chromatography. I. : Halogenobenzene Derivatives
- Comparison of Novel Descriptors σ_ and μ^2/α with Topological Indices in Quantitative Structure-Activity Relationships Analyses
- Substitutent Entropy constant σ_ and Descriptor μ^2/α of sym-Disubstituted Benzene Derivatives. : Estimation and Validity of Novel Quantitative Structure-Activity Relationships Descriptors
- Availability of Substituent Entropy Constants σ_ and Descriptor μ^2/α as Predictors of Relative Retention Values on Gas-Liquid Chromatography of Substituted Propane and Butane Derivatives
- On the Novel Quantitative Structure-Activity Relationships (QSAR)Descriptors σ_ and μ^2/α Deduced from the Modified Lennard-Jones 12,6 Potentials
- 水素化リチウムアルミニウムによるVinylogous Esterの還元(第2報)
- 水素化リチウムアルミニウムによるVinylogous Esterの還元(第1報)
- Studies on ^C Magnetic Resonance Spectroscopy. XV. Correlation between ^C NMR Chemical Shifts and Charge Densities of Diaza-Benzenes
- Studies on ^C Magnetic Resonance Spectroscopy. XII. ^C and ^1H NMR of 5-Substituted Pyrimidine Derivatives
- C-6およびC-2-置換-Δ^4-3-ketosteroidsのUVスペクトルについて
- NOVEL SUBSTITUENT ENTROPY CONSTANT σ_ REPRESENTS THE MOLECULAR CONNECTIVITY _X AND IT RELATED INDICES
- Studies on Quantitative Structure-Activity Relationships. IV. Usefulness of the Novel Substituent Entropy Constant σ_ and the Sign of the Enthalpy Parameter
- CHARACTERIZATION OF NOVEL SUBSTITUENT ENTROPY CONSTANT BY CLUSTER ANALYSIS
- THE SUBSTITUENT ENTROPY CONSTANT σ_s° USED IN THE QSAR INVESTIGATION OF DIHYDROFOLATE REDUCTASE INHIBITION BY BAKER TRIAZINES
- Utility of the Substituent Entropy Constants σ_s^o in the Studies of Quantitative Structure-Activity Relationships
- Studies on ^C Magnetic Resonance Spectroscopy. XIII. ^C and ^1H NMR of 4-Substituted Pyridazine and 2-Substituted Pyrazine Derivatives
- Studies on the Proton Magnetic Resonance Spectra in Aliphatic Systems. VII. Stoichiometry of Lewis Base and Tris (Dipivalomethanato)-europium Complex in Solution
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. XVIII. Tris (dipivalomethanato) europium Induced Shift of para- and meta-Substituted Deuteroanilines
- Studies on the Proton Magnetic Resonance Spectra in Aliphatic Systems. V. Tris (dipivalomethanato) europium Induced Shift Parameters of Aliphatic Amines and Alcohols
- Shift Parameter Induced by Tris (dipivalomethanato) Europium and Steric Strain Energies of Aliphatic Amines
- Studies on ^C Magnetic Resonance Spectroscopy. XVIII. Elucidation of the ^C Substituent-Induced Chemical Shifts of Monosubstituted Benzenes by Means of a Novel Substituent Entropy Constant σ_
- Studies on ^C Magnetic Resonance Spectroscopy. XVII. Elucidation of Substituent-Induced Chemical Shifts of Substituted n-Alkane Series by Means of a Novel Substituent Entropy Constant σ_.
- New Approach for the Elucidation of the Ipso- and α-^C Substituent induced Chemical Shifts by the Linear Combination of the Empirical Parameters
- Studies on Carbon-13 Magnetic Resonance Spectroscopy. IX. Carbon-13 Pulse Fourier Transform Nuclear Magnetic Resonance Chemical Shifts of 1-Substituted-3,4-dimethoxy-and -3,4-methylenedioxybenzene Derivatives
- Stereochemistry of Quinolizidines. II. Carbon-13 Magnetic Resonance Spectra of N-Methylquinolizidinium Ions
- Sinomenine同族体のHofmann分解反応生成物の再検討
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems, I. Discussions on the Para-disubstituted-, 1-Substituted-3,4-Dimethoxy- and 1-Substituted-3,4-Methylenedioxy Benzene Derivatives
- Studies on Carbon-13 Magnetic Resonance Spectroscopy. VIII. Stereochemistry of Quinolizidines (1)
- Studies on Metal Complex Formation in Solution. I. Cryptotanshinone-FeCl_3 Complex
- Studies on Quantitative Structure-Activity Relationships. V. QSAR Investigations of Rifamycin B Amides and Hydrazides by Utilization of the Substituent Entropy Constant σ_
- Studies on the Specific Retention Ratio in Gas-Liquid Chromatography of Acyclic Saturated Hydrocarbons by Means of Lennard-Jones (12,6) Potential Force Constants
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. II. Discussions on the Polysubstituted Benzene Derivatives.
- オオツヅラフジ微量塩基の検索
- Carbon-13 Nuclear Magnetic Resonance Spectroscopy. VII. Studies on Carbon-13 Nuclear Magnetic Resonance Spectra in Aromatic and Heteroaromatic Systems. (3). Carbon-13 Chemical Shifts of Disubstited Benzene Derivatives
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. XV. Discussions on the π-Electron Charge Density Distributions of 3-and 4-Pyridine, 6-Quinoline and 6-Quinoxaline Series
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. XIV. On the meta ^1H and ^C Chemical Shift of Monosubstituted Benzene and Pyridine Series
- Studies on the Biological Activity. II. Discussions on the Biological Activity of para- and meta-Substituted Benzene Derivatives
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. XI. Heteroaromatic Series. III. Discussions on the Coupling Constants of Substituted Pyridines
- Studies on the Proton Magnetic Resonance Spectra in Aromatic Systems. IX. Calculation of π-Electron Charge Density Distribution of the Substituted Benzene and Naphthalene Derivatives and ω-Technique
- Studies on the Nuclear Magnetic Resonance Spectra in Aromatic Systems. VII. Preliminary Discussions on the Coupling Constants in Substituted Aromatics
- Studies on the Nuclear Magnetic Resonance Spectra in Aliphatic Systems. I. Preliminary Discussions on the Chemical Shifts of Alkyl Derivatives