Text

Exploring QSAR: Fundamentasls and Applications in Chemistry and Biology

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DAFTAR ISI

1 Electronic effects on organic reactions 1
1-1 hammett equation 1
1-2 limitations of the hammett equation 3
1-3 through-resonance 5
1-4 field-inductive effect 9
1-5 separation of inductive and resonance effects 11
1-6 yukawa-tsuno equation 14
1-7 radical constans 15
1-8 a for substituents attached to phosphorus 16
1-9 aryl values 16
1-10 recently formulated electronic parameters 16
1-11 hammett equation and thermodynamics 18
1-12 molecular-orbital parameters 19
1-13 summary 22

2 Applications of the hammett equation and its extended forms 25
2-1 introduction 25
2-2 effects of temperature, pressure, and solvent 26
2-3 ionization of phenols and thiophenols 29
2-4 transmission of substituent effects 29
2-5 solvolysis 35
2-6 Nucleophilic substitution 43
2-7 Electrophilic substitution 48
2-8 Elimination reactions 50
2-9 Addition reactions 52
2-10 intramolecular cationic rearrangements 53
2-11 radical reactions 61
2-12 oxidation-reduction reactions 63
2-13 summary 65

3 Steric effects on organic reactions 69
3-1 introduction 69
3-2 taft's approach to steric effects 70
3-3 modification in the definition of Es 71
3-4 sterimol parameters 76
3-5 molecular refractivity as a steric parameter 78
3-6 comparative molecular-field analysis (CoMFA) 85
3-7 applications of steric parameters in physical organic chemistry 88
3-8 summary 92

4 The Hydrophobic parameter: measurement and calculation 97
4-1 introduction 97
4-2 history of partitioning as a hydrophobic parameter 99
4-3 calculation from other equilibria or other physical constants 100
4-4 calculation from solute structure 103
4-5 measurement of octanol-water partition coefficients by shake-flask 118
4-6 conclusions 121

5 calculation of octanol-water partition coefficients by fragments 125
5-1 historical perspectives and development of CLOGP software 125
5-2 bond environments 129
5-3 fragment classes 130
5-4 correction factors 132
5-5 tautomers 153
5-6 zwitterions 156
5-7 ion pairs 158
5-8 current developments and conclusions 161

6 QSAR of nonspecific toxicity 169
6-1 introduction 169
6-2 QSAR of model systems 170
6-3 linear QSAR with slopes near 1 173
6-4 Linear QSAR with slopes less than 1 180
6-5 Linear QSAR with large intercepts 184
6-6 Linear QSAR for whole animals 185
6-7 nonlinear QSAR for nonspecific activity 188
6-8 Other approaches to nonspecific toxixity 198
6-9 empirical models of similarity 205
6-10 reverse hydrophobic effect 206
6-11 environmental toxicology 206
6-12 summary 217

7 QSAR of proteins and enzymes 223
7-1 model systems 223
7-2 QSAR of protein-ligand binding 225
7-3 QSAR of nonspecific enzyme inhibition 229
7-4 QSAR of specific enzyme-ligand interactions 231
7-5 summary 287

8 QSAR in metabolism 299
8-1 introduction 299
8-2 phases of drug metabolism 301
8-3 phase-II processes 309
8-4 cytochrome P450 binding and induction 311
8-5 QSAR of microsomal oxidation 324
8-6 QSAR of microsomal inhibition 329
8-7 glucuronidation 333
8-8 sulfation by phenol sulfotransferase (PST) 335
8-9 conjugation with glycine 337
8-10 elimination 337
8-11 summary 343

9 QSAR of mutagenesis, carcinogenesis, and antitumor drugs 349
9-1 introduction 349
9-2 mutagenesis 350
9-3 carcinogenicity 362
9-4 cancer chemotheraphy 367
9-5 summary 383

10 QSAR of CNS agents 387
10-1 introduction 387
10-2 blood-brain barrier (BBB) 388
10-3 prodrugs 390
10-4 nonspecific CNS agents 392
10-5 general anesthetics 396
10-6 anticonvulsants 397

11 Microbial QSAR 411
11-1 introduction 411
11-2 antiviral QSAR 412
11-3 antibacterial QSAR 416
11-4 antiprotozoal QSAR 442
11-5 antifungal QSAR 446
11-6 summary 454

12 Pesticide QSAR 459
12-1 introduction 459
12-2 herbicides 462
12-3 insecticides 485
12-4 summary 509

13 Notes on the design of bioactive compounds 513
13-1 introduction 513
13-2 bioisosterism 515
13-3 substituent selection 521
13-4 building a QSAR 531
13-5 new lead generation 533
13-6 regression analysis 535
13-7 summary 541

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Series Title

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Call Number

572-2 Han E

Publisher

WASHINGTON, DC : ACS Professional Reference Book., 1995

Collation

xvii, 557 hal. : ilus. ; 26 cm Index. Hlm. 545-557

Language

Indonesia

ISBN/ISSN

0-8412-2993-7

Classification

572-2 Han E

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Edition

NULL

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