The Topology of Molecule and Its Lipophilicity

被引：12

作者：

Agrawal, Vijay K. ^{[2
,3
]}

Singh, Jyoti ^{[2
,3
]}

Louis, Bruno ^{[4
]}

Joshi, Shobha ^{[5
]}

Joshi, Ashok ^{[6
]}

Khadikar, Padmakar V. ^{[1
]}

机构：

[1] Laxmi Fumigat & Pest Control Pvt Ltd, Div Res, Indore 452007, Madhya Pradesh, India

[2] APS Univ, QSAR, Rewa 486003, India

[3] APS Univ, Comp Chem Labs, Rewa 486003, India

[4] Sultan Qaboos Univ Hosp, Dept Pharm, Muscat 123, Oman

[5] Govt Model & Autonomus Holkar Coll, Dept Chem, Indore, Madhya Pradesh, India

[6] Upzon Drugs Pvt Ltd, Indore 452015, Madhya Pradesh, India

来源：

CURRENT COMPUTER-AIDED DRUG DESIGN | 2006年 / 2卷 / 04期

关键词：

Lipophilicity; hydrophobicity; topology; topological index; regression analysis; organic-water solubility; curvilinear analysis;

D O I：

10.2174/157340906778992364

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

This review describes topology of the molecule and lipophilicity in that several examples of topological estimation of lipophilicity of the molecule are discussed critically. In doing so, the earlier non-topology methods used to estimate lipophilicity was first discussed critically. Usually, lipophilicity is referred to as partition of organic compound between octanol-water systems, however, some other solvent-systems were also examined topologically. All the proposed models were confirmed by variety of statistical analyses.

引用

页码：369 / 403

页数：35

共 104 条

[1] SCALES OF SOLUTE HYDROGEN-BONDING - THEIR CONSTRUCTION AND APPLICATION TO PHYSICOCHEMICAL AND BIOCHEMICAL PROCESSES [J].

ABRAHAM, MH .

CHEMICAL SOCIETY REVIEWS, 1993, 22 (02) :73-83

[2] DETERMINATION OF OLIVE OIL-GAS AND HEXADECANE-GAS PARTITION-COEFFICIENTS, AND CALCULATION OF THE CORRESPONDING OLIVE OIL-WATER AND HEXADECANE-WATER PARTITION-COEFFICIENTS [J].

ABRAHAM, MH ;

GRELLIER, PL ;

MCGILL, RA .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1987, (06) :797-803

[3] HYDROGEN-BONDING .32. AN ANALYSIS OF WATER-OCTANOL AND WATER-ALKANE PARTITIONING AND THE DELTA-LOG-P PARAMETER OF SEILER [J].

ABRAHAM, MH ;

CHADHA, HS ;

WHITING, GS ;

MITCHELL, RC .

JOURNAL OF PHARMACEUTICAL SCIENCES, 1994, 83 (08) :1085-1100

[4] QSAR study on carbonic anhydrase inhibitors:: water-soluble sulfonamides incorporating β-alanyl moieties, possessing long lasting-intra ocular pressure lowering properties -: a molecular connectivity approach [J].

Agrawal, VK ;

Banerji, M ;

Gupta, M ;

Singh, J ;

Khadikar, PV ;

Supuran, CT .

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2005, 40 (10) :1002-1012

[5] A novel method of estimation of lipophilicity using distance-based topological indices: dominating role of equalized electronegativity [J].

Agrawal, VK ;

Gupta, M ;

Singh, J ;

Khadikar, PV .

BIOORGANIC & MEDICINAL CHEMISTRY, 2005, 13 (06) :2109-2120

[6] Topological approach to quantifying molecular lipophilicity of heterogeneous set of organic compounds [J].

Agrawal, VK ;

Bano, S ;

Khadikar, PV .

BIOORGANIC & MEDICINAL CHEMISTRY, 2003, 11 (18) :4039-4047

[7] On the topological evidences for modelling lipophilicity [J].

Agrawal, VK ;

Singh, J ;

Khadikar, PV .

BIOORGANIC & MEDICINAL CHEMISTRY, 2002, 10 (12) :3981-3996

[8]

AGRAWAL VK, 2006, ARKIVOC, V2, P1

[9]

[Anonymous], 2000, Topological Indices and Related Descriptors in QSAR and QSPAR

[10] HIGHLY DISCRIMINATING DISTANCE-BASED TOPOLOGICAL INDEX [J].

BALABAN, AT .

CHEMICAL PHYSICS LETTERS, 1982, 89 (05) :399-404

← 1 2 3 4 5 6 7 8 9 10 →