Qsar And Molecular Modeling Studies in Heterocyclic Drugs I,9783540333784

Qsar And Molecular Modeling Studies in Heterocyclic Drugs I

by
ISBN13: 9783540333784
ISBN10: 3540333789
Format: Hardcover
Pub. Date: 2006-07-15
Publisher(s): Springer Verlag
List Price: $299.99

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Summary

Presents critical accounts of heterocyclic compounds. Topics include applications of flexible molecular descriptors in the QSPR-QSAR study of heterocyclic drugs; predicting pharmacological and toxicological activity of heterocyclic compounds using QSAR and molecular modeling; and more. For researchers.

Table of Contents

Applications of Flexible Molecular Descriptors in the QSPR-QSAR Study of Heterocyclic Drugs
P.R. Duchowicz, E.A. Castro, A.A. Toropov, E. Benfenati
1(38)
1 Introduction
2(2)
1.1 The Simple Additive Scheme
3(1)
1.2 Group Contribution Methods
4(1)
2 Optimal Descriptors and their Applications
4(32)
2.1 The Variable Vertex Connectivity Index
6(5)
2.1.1 QSPR Modeling of Partial Molar Volumes of 20 Amino Acids
9(2)
2.2 Linear Combinations of Connectivity Indices and Higher-Level Connectivity Terms
11(9)
2.2.1 QSPR Modeling of the Aqueous Solubility of Purine and Pyrimidine Bases
14(3)
2.2.2 QSPR Modeling of the Aqueous Solubility of a Mixed Class of Purine and Pyrimidine Bases with Some Amino Acids
17(1)
2.2.3 QSPR Study of the Singlet Excitation Energy, Oscillator Strength, and Molar Absorption Coefficient of Five DNA-RNA Bases
18(2)
2.3 Flexible Descriptors Obtained via Optimization of Correlation Weights of Local Graph Invariants
20(27)
2.3.1 QSAR Study of the Dihydrofolate Reductase Inhibition with Models Based on HFGs
21(5)
2.3.2 Comparison of QSARs of Anti-HIV-1 Potencies Based on HFG and GAO
26(5)
2.3.3 Prediction of Mutagenicity with Models Depending on GAO
31(1)
2.3.4 Optimal Descriptors Calculated with SMILES
31(5)
3 Main Conclusions
36(1)
References
37(2)
Predicting Pharmacological and Toxicological Activity of Heterocyclic Compounds Using QSAR and Molecular Modeling
S.C. Basak, D. Mills, B.D. Gute, R. Natarajan
39(42)
1 Introduction
41(1)
2 Why QSAR and Molecular Modeling?
41(3)
3 Structural Hierarchy: The Flux of Form
44(1)
4 Hierarchical Structure-Activity Relationship (HiQSAR)
45(2)
5 Materials and Methods
47(19)
5.1 Calculation of Descriptors
47(4)
5.2 Statistical Methods
51(2)
5.3 QSAR Models
53(13)
5.3.1 Receptor Binding Affinity of Dibenzofurans
54(2)
5.3.2 Mutagenicity of Aromatic and Heteroaromatic Amines
56(6)
5.3.3 Inhibition of COX-2 by Imidazoles
62(4)
5.4 Molecular Similarity and Tailored Similarity
66(3)
5.4.1 Construction of Molecular Similarity Spaces
66(1)
5.4.2 The Tailored Approach to Molecular Similarity
67(2)
5.5 Molecular Similarity and Analog Selection
69(2)
5.6 Hierarchical Molecular Overlay
71(4)
5.6.1 Polychiral Diastereoisomerism: An Alternative Approach
71(1)
5.6.2 Overlay of Mosquito Repellents
72(3)
6 Conclusion
75(2)
References
77(4)
Conformational Aspects and Interaction Studies of Heterocyclic Drugs
M.N. Ponnuswamy, M.M. Gromiha, S.M.M. Sony, K. Saraboji
81(68)
1 Introduction
82(4)
1.1 Structural Properties
83(2)
1.1.1 Influence of Chirality
83(1)
1.1.2 Importance of Conformation
84(1)
1.1.3 Effect of Polymorphism
85(1)
1.2 Forces that Influence the Drug-Receptor Interactions
85(1)
1.3 Techniques Used to Study the Structures
86(1)
2 Stereochemical Analysis
86(23)
2.1 Piperidine
86(16)
2.1.1 Conformational Flexibilities of Piperidine Derivatives
91(6)
2.1.2 Stereochemical Analysis of Piperidine Derivatives Present in the Protein Environment
97(5)
2.2 Azepines
102(7)
2.2.1 Stereochemical Analysis of Azepine Derivatives
104(4)
2.2.2 Drug Conformation in a Protein Environment
108(1)
3 Study of Weak Interactions in a few Heterocyclic Structures
109(22)
3.1 Background
111(2)
3.2 Biological Importance of the Aromatic Heterocyclic Rings under Study
113(3)
3.2.1 Isoxazoles
113(1)
3.2.2 Imidazoles
113(1)
3.2.3 Indoles
114(1)
3.2.4 Quinolines
114(1)
3.2.5 Triazoles
115(1)
3.3 π-Interaction Analysis for a few Heterocyclic Compounds
116(12)
3.3.1 Hydrogen Bonding Involving Heterocyclic π-Systems
116(5)
3.3.2 π-Stacking Interactions of Heterocyclic π-Systems
121(7)
3.4 π-Interaction Study in the Protein Environment for Selected Aromatic Heterocycles
128(3)
4 Consequences of Polymorphism
131(9)
4.1 Valdecoxib
131(1)
4.2 Interaction Study of Valdecoxib with COX-2
132(4)
4.3 Sildenafil Citrate
136(1)
4.4 Interaction Study of Sildenafil Citrate with PDE-5
137(3)
5 Conclusion
140(1)
References
141(8)
In silico Studies on PPARy Agonistic Heterocyclic Systems
S. Khanna, R. Bahal, P.V. Bharatam
149(32)
1 Introduction
151(3)
2 Synthesis of PPARy Agonistic Heterocyclic Systems
154(2)
3 Molecular Modeling Studies on PPARγ Agonist
156(20)
3.1 3D QSAR Studies
157(4)
3.2 Homology Modeling
161(1)
3.3 Crystal Structure Analysis on PPARγ along with Ligands
162(4)
3.4 Molecular Docking Studies
166(2)
3.5 Molecular Field Analysis in the Design of Dual PPAR Activators
168(2)
3.6 Pharmacophore Mapping Studies
170(1)
3.7 Quantum Chemical Studies on the Rapid Racemization in Thiazolidinediones
171(3)
3.8 Virtual Screening
174(2)
4 Concluding Remarks
176(1)
References
176(5)
QSAR and Molecular Modeling Studies of HIV Protease Inhibitors
R. Garg, B. Bhhatarai
181(92)
1 Introduction
183(8)
1.1 HIV: The AIDS Virus
183(1)
1.2 HIV Protease (HIVPR)
184(2)
1.3 HIV Protease Inhibitors (HIVPI)
186(2)
1.4 QSAR and Molecular Modeling
188(3)
2 Methods
191(1)
3 Non-peptidic Protease Inhibitors (NPPI)
192(32)
3.1 A Brief Description
192(1)
3.2 Cyclic Urea Derivatives
193(19)
3.2.1 QSAR Studies
194(12)
3.2.2 Molecular Modeling Studies
206(5)
3.2.3 Overview
211(1)
3.3 Pyranone Analogs
212(12)
3.3.1 QSAR Studies
214(6)
3.3.2 Molecular Modeling Studies
220(2)
3.3.3 Analysis
222(2)
4 Peptidic Protease Inhibitors (PPIs)
224(30)
4.1 Definition
224(1)
4.2 QSAR Studies
225(18)
4.2.1 Transition State Isostere
225(13)
4.2.2 C2 Symmetric Diols and Aminodiols
238(4)
4.2.3 Other Classes
242(1)
4.3 Molecular Modeling Studies
243(8)
4.4 Summary
251(3)
5 QSAR Studies on Mutant Protease
254(1)
6 Concluding Remarks and New Approaches
255(7)
References
262(11)
Author Index Volumes 1-3 273(2)
Subject Index 275

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