Estimation of Hydrophobicity Based on the Solvent-Accessible Surface Area of Molecules

スポンサーリンク

概要

• 論文の詳細を見る

• A novel method of estimating Hansch's hydrophobic constant (log P) by making use of the solvent-accessible surface area (S_A) with correction for the hydrophilic effect of any polar moiety (S_H) is proposed. The correlation coefficient (r) between observed and estimated values of log P was 0.995 with 138 miscellaneous compounds. The method can reproduce the differences of log P among geometrical isomers. Such differences are not calculable by using other available methods. An application of S_A and S_H to the regression analysis of water-solubility data of 156 different organic liquids gave r=0.981. The proposed method may offer new insight into the physicochemical nature of hydrophobic phenomena.

• 公益社団法人日本薬学会の論文
• 1985-05-25

著者

• 広野 修一

  Department Of Pharmaceutical Sciences Kitasato University

• 森口 郁生

  School Of Pharmaceutical Sciences Kitasato University

• 小松 克一郎

  School of Pharmaceutical Sciences, Kitasato University

• 広野 修一

  School of Pharmaceutical Sciences, Kitasato University

• 中川 節子

  School of Pharmaceutical Sciences, Kitasato University

• 岩瀬 一彦

  Central Research Laboratories, Kyorin Pharmaceutical Co., Ltd.

• 中川 節子

  北里大学薬学部

• 岩瀬 一彦

  School of Pharmaceutical Sciences, Kitasato University

• 中川 節子

  School Of Pharmaceutical Sciences Kitasato University

• 岩瀬 一彦

  Central Research Laboratories Kyorin Pharmaceutical Co. Ltd.

• 小松 克一郎

  School Of Pharmaceutical Sciences Kitasato University

関連論文

• Clinical Estimation of Vancomycin Measurement Method on Hemodialysis Patient
• 塩酸バンコマイシン(VCM)のレトロスペクティブな使用実態調査による副作用・有効性に影響を及ぼす因子の検討
• Furo[3,2-b]indole Derivatives. V. Synthesis and Structure-Activity Studies of 4-Substituted 2-(4-Methylpiperazinylcarbonyl)-6-trifluoromethylfuro[3,2-b]indole Derivatives with Analgesic and Antiinflammatory Activities(Medicinal Chemistry,Chemical)
• Furo[3,2-b]indole Derivatives. III. : Structure-Activity Studies of 4,6-Disubstituted N-(3-Piperidinopropyl)furo[3,2-b]indole-2-carboxamide Derivatives for Analgesic and Antiinflammatory Activities
• アンジオテンシンII変換酵素阻害薬オルメサルタンメドキソミルのヒト血清アルブミンによる加水分解及びその触媒部位の同定(発表論文抄録(2006))
• Electrostatic Interaction Energy and Solvent Accessibility in the Methotrexate-Reduced Nicotinamide Adenine Dinucleotide Phosphate-Dihydrofolate Reductase Ternary Complex(Medicinal Chemistry,Chemical)
• 薬物-受容体相互作用のグラフィック表現とドラッグデザインへの応用 (構造活性相関とドラッグデザイン)
• 1P045 タンパク質-リガンド複合体予測構造の分子シミュレーションによる評価(蛋白質(機能),ポスター発表,第45回日本生物物理学会年会)
• Electrostatic Potential Images of Drugs Targetting Dopamine Receptors
• A Molecular Orbital Study on Tetranactin-NH_4+ Complex
• A Molecular Orbital Study on the n-π^* Cotton Effect of ε-Caprolactam
• Molecular Orbital Study of Lactate Dehydrogenase
• Purification and Properties of Z Protein from Rabbit and Rat Liver
• In Vitro Binding of Sulfobromophthalein to Cytoplasmic Protein from Liver, Kidney, and Small Intestinal Mucosa of Rat and Rabbit
• ELECTROSTATIC FORCES IN THE INHIBITION OF DIHYDROFOLATE REDUCTASE BY METHOTREXATE. A FIELD POTENTIAL STUDY
• CHARGE STATE OF HIS 57-ASP 102 COUPLE IN β-TRYPSIN : A MOLECULAR ORBITAL STUDY
• Molecular Orbital Study of Proton Transfer Energetics in the Active Site of Papain by Using Methanethiol-Imidazole-Formic Acid Complex as a Model
• Molecular Orbital Study on the Structure and Barrier to Internal Rotation of Phosphine-Borane
• A Molecular Orbital Study on the Zinc-Water-Glu 270 System in Carboxypeptidase A
• Simulation of the Enzymatic Reaction of Dogfish M_4 Lactate Dehydrogenase : A Molecular Orbital Study on the Reactivity of Pyruvate
• Effects of the Hydrogen Bond between His 57 and Asp 102 on the Lone Pair Molecular Orbital of Nitrogen of His 57 in Serine Proteases
• The Molecular Orbital Study on the Role of Hydrogen Bonding System in the Active Site of Serine Proteases
• Synthesis of Metabolites and Related Compounds of 3-Isobutyryl-2-isopropylpyrazolo[1,5-α]pyridine (Ibudilast). II. Metabolites of Pyridine Ring
• Structure-Activity Study of Antihypertensive 1,4-Dihydropyridine Derivatives Having Nitrooxyalkyl Moieties at the 3 and 5 Positions
• Non-congeneric Structure-Pharmacokinetic Property Correlation Studies Using Fuzzy Adaptive Least-Squares : Volume of Distribution
• Comparison of Reliability of log P Values for Drugs Calculated by Several Methods
• Non-congeneric Structure-Pharmacokinetic Property Correlation Studies Using Fuzzy Adaptive Least-Squares : Oral Bioavailability
• 1J1330 ペンタクロロフェノール分解酵素PcpBの立体構造モデリングと酵素反応機構の解析(1.蛋白質(A)構造,一般演題,日本生物物理学会第40回年会)
• Studies on Selectivity of O-Methylation of Erythromycin Derivatives Based on Molecular Mechanics and Molecular Orbital Methods
• Structure-Activity Relationship Study of 6-O-Methylerythromycin 9-O-Substituted Oxime Derivatives
• イン・シリコ創薬技術に基づく合理的薬剤分子設計
• 創薬のための電荷平衡法 (特集 電荷平衡法による機能材料設計)
• 電荷平衡法へのatom typeの導入と新たなパラメータの算出
• Solvation Free Energies of Amino Acids Calculated by Molecular Dynamics/Free Energy Perturbation Method
• SOLUTION STRUCTURE OF HIV-1 PROTEASE-ALLOPHENYLNORSTATINE DERIVATIVE INHIBITOR COMPLEX OBTAINED FROM MOLECULAR DYNAMICS SIMULATION
• 構造活性相関による毒性予測
• Comparison of the Functional-Link Net and the Generalized Delta Rule Net in Quantitative Structure-Activity Relationship Studies
• Fuzzy Adaptive Least Squares Applied to Structure-Activity and Structure-Toxicity Correlations
• Structure-Activity Studies of 3-Benzoylpropionic Acid Derivatives Suppressing Adjuvant Arthritis
• Simple Method of Calculating Octanol/Water Partition Coefficient
• High Correlation between Hydrophobic Free Energy and MOlecular Surface Area Characterized by Electrostatic Potential
• 生体高分子系におけるコンピュータシミュレーションの新展開
• Fuzzy Adaptive Least Squares and Its Use in Quantitative Structure-Activity Relationships
• Quantitative Structure-Activity Relationships for Calmodulin Inhibitors
• 20aPS-115 タンパク質-リガンド複合体構造を利用した配座解析手法の比較(20aPS 領域12ポスターセッション,領域12(ソフトマター物理,化学物理,生物物理))
• 24aPS-103 GAFF力場による配座解析の精度評価(領域12ポスターセッション,領域12,ソフトマター物理,化学物理,生物物理)
• 1K0900 Cytochrome P450の鉄-ポルフィリンモデル系の構造と原子電荷に関する理論的研究(2.ヘム蛋白質,一般演題,日本生物物理学会第40回年会)
• 1P196タンパク質1次構造の最適アライメント探索のためのAnt Colony Optimizationの開発
• Quantitative Structure-Activity Relationships of O-Acyl Derivatives of Leucomycin for Antimicrobial and Ribosome-Binding Activities
• Structure-based drug designのための分子動力学シミュレ-ション (特集 創薬研究とコンピュ-タ-科学(Part 1))
• コンピュ-タによるドラッグデザインの新展開 (特集 情報化学とコンピュ-タケミストリ-)
• 26-A5-01 塩酸バンコマイシンの副作用及び有効性に影響を及ぼす因子の検討
• Binding of Carprofen to Human and Bovine Serum Albumins
• Simulation of the Charge Relay Structure in Ribonuclease A
• セリンプロテアーゼの分子動力学
• Estimation of Hydrophobicity Based on the Solvent-Accessible Surface Area of Molecules
• A Molecular Orbital Study on the Side Chain Structures of Tyrosine and Phenylalanine
• A Molecular Orbital Study on the Complex between Aspartic Acid and Histidine in the Charge Relay Structure
• Ab Initio Molecular Orbital Studies on the Aspirin Solvolysis and Ester Hydrolysis
• Molecular Orbital Studies on Serine, Cysteine, and Modified Proteases
• Application of Quenching of Albumin-Induced Fluorescence of 8-Anilinonaphthalene-1-sulfonate to the Studies on Protein Bindings and Protein-Mucopolysaccharide Interaction
• Studies on Protein Bindings utilizing Quenching of Albumin-Induced Fluorescence of 8-Anilinonaphthalene-1-sulfonate
• Binding of Drugs to Sera of Patients with Renal Disease and Liver Disease(Pharmaceutical)
• Complexation of Chlorpromazine with Adenosine and Its Phosphates
• Effect of Water on Rate of Charge-Transfer Reaction of Aniline with Chloranil
• Effect of Water on Charge-Transfer Complexations
• Solvent Effects on π-π Charge-Transfer Complexations
• Spectral Changes of Various Dyes by Bovine Serum Albumin and by Organic Solvents
• Spectroscopic Studies on Molecular Interactions. VI. Mechanism of Metachromasy of 2-(4'-Hydroxyphenylazo) benzoic Acid by Serum Albumin
• Spectroscopic Studies on Molecular Interactions. V. Charge-Transfer Property and Enzymatic Acetylation of Aniline Derivatives
• Adsorption of Solute from the Solutions. IV. Adsorption of Benzoic Acids on Graphite
• Adsorption of Solute from the Solutions. V. Adsorption Rate of Cyanocobalamin on Talc
• Spectroscopic Studies on Molecular Interactions. IV. Charge-Transfer Properties and Antibacterial Activity of Sulfonamides
• Spectroscopic Studies on Molecular Interactions. III. Improvement of the Benesi-Hildebrand Method for the Determination of Equilibrium Constants
• Spectroscopic Studies on Molecular Interactions. II. Complexation between Polyvinylpyrrolidone and Iodine
• Spectroscopic Studies on Molecular Interactions. I. Complexations between Caffeine and Benzoic Acids
• Adsorption of Solute from the Solutions. III. Repression of Adsorption of Cyanocobalamin on Talc by Polyvinylpyrrolidone
• Adsorption of Solute from the Solutions. II. Competitive Adsorption of Cyanocobalamin with Pyridoxine and Thiamine on Talc
• AQUATIC TOXICITY. : A PREDICTIVE STRUCTURE-ACTIVITY MODEL
• Protein Bindings. VI. Binding of Phenols to Bovine Serum Albumin
• Binding of Fluorescent 7-Amino-4-nitrobenzoxadiazole Derivatives to Bovine Serum Albumin
• An Equation for Ligand Binding to Protein over a Wide Range of Ligand Concentration
• Measurement of Protein Binding by Ultracentrifugation
• Quantitative Structure-Activity Studies. I. Parameters relating to Hydrophobicity
• 適応最小二乗法(ALS)による構造活性相関 (薬物の構造活性相関-2-ドラッグデザインと作用機作研究の実際)
• Adaptive Least-Squares Classification applied to Structure-Activity Correlation of Antitumor Mitomycin Derivatives
• van der Waals Volume and the Related Parameters for Hydrophobicity in Structure-Activity Studies
• Protein Bindings. V. Binding of N^4-Acetylsulfonamides to Bovine Serum Albumin
• Use of van der Waals Volume in Structure-Activity Studies

もっと見る 閉じる

スポンサーリンク