Computer-aided drug design and delivery systems

240 Pages·2011·4.3 MB·English

by  Ahindra Nag

New Technical 6x9 /ITO/ Front Matter
Computer-Aided
Drug Design and
Delivery Systems
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New Technical 6x9 /ITO/ Front Matter
Computer-Aided
Drug Design and
Delivery Systems
Ahindra Nag
Baishakhi Dey
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222 Index
New Technical 6x9 /ITO/ Front Matter
About the Authors
Ahindra Nag is a professor in the Chemistry Department
at the Indian Institute of Technology.
Baishakhi Dey is affiliated with A. M. Reddy Memorial
College of Pharmacy.
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New Technical 6x9 /ITO/ Front Matter
Contents
Preface ...................................... xiii
1 Computer-Aided Drug Design (CADD) . . . . . . . . . 1
1.1 Introduction ............................ 1
1.2 Rational Drug Design .................... 1
1.3 Factors Contributing to Drug Discovery .... 3
1.4 Drug Design with the Help of Software ..... 3
1.5 Drug Discovery Process .................. 3
1.6 How Computers Help in Drug Design ..... 4
1.7 Computer Simulation for Drug Design ..... 6
1.8 Drug Design Theory ..................... 6
1.9 Role of Computers in Drug Design:
Their Success and Failure ................. 9
1.10 Rational Drug Design Software ............ 1 0
1.10.1 Scanners ........................ 1 0
1.10.2 Builders ......................... 1 2
1.10.3 Hybrids ......................... 1 3
1.11 RACHEL Software Package ............... 1 3
1.11.1 RACHEL Component Specification
Language ........................ 1 4
References ................................... 16
2 Drug Delivery Systems . . . . . . . . . . . . . . . . . . . . . . . 1 7
2.1 Introduction ............................ 1 7
2.2 Development of Sustained-Release Drug
Delivery Systems ........................ 1 8
2.2.1 Delayed-Release Systems .......... 1 9
2.2.2 Advantages of Sustained Drug
Delivery Systems ................. 2 0
2.3 Important Physicochemical Properties
of the Drug ............................. 2 0
2.3.1 Aqueous Solubility and pK ........ 2 0
a
2.3.2 Partition Coefficient . . . . . . . . . . . . . . . 2 0
2.3.3 Drug Stability .................... 2 1
2.3.4 Protein Binding .................. 2 1
2.4 Biologic Properties ....................... 2 1
2.4.1 Absorption ...................... 2 1
2.4.2 Distribution . . . . . . . . . . . . . . . . . . . . . . 2 1
2.4.3 Metabolism ...................... 2 2
2.4.4 Elimination and Biologic Half-Life . . .
vii
New Technical 6x9 /ITO / Front Matter
viii Contents Contents ix
2.5 Safety Considerations .................... 2 2
2.6 Transdermal Delivery Systems ............ 2 2
2.6.1 Membrane-Moderated Systems . . . . . 2 3
2.6.2 Adhesive Diffusion-Controlled
Systems ......................... 2 3
2.6.3 Matrix Dispersion-Type Systems .... 2 3
2.6.4 Microreservoir Systems ........... 2 4
2.7 Targeted Delivery Systems ................ 2 4
2.7.1 Nanoparticles .................... 2 4
2.7.2 Liposomes ....................... 2 4
2.7.3 Resealed Erythrocytes ............. 2 5
2.8 Transdermal Delivery Systems ............ 2 6
2.9 Basic Components of Transdermal Devices ... 2 7
2.10 Choice of Drug .......................... 2 8
2.11 Excipients .............................. 2 9
2.12 Adhesive and Packaging ................. 2 9
2.13 Pressure-Sensitive Adhesives ............. 3 0
2.13.1 Peel Adhesion Properties .......... 3 0
2.13.2 Tack Properties ................... 3 0
2.13.3 Shear Strength Properties .......... 3 1
2.14 Transdermal Devices ..................... 3 1
2.14.1 Membrane-Moderated Devices
(Reservoir Devices) ............... 3 1
2.14.2 Adhesive Diffusion-Type Devices
(Mixed Monolithic Reservoir
Devices) ......................... 3 3
2.14.3 Matrix Dispersion-Controlled
Device (Monolithic Device) ........ 3 3
2.14.4 Microreservoir-Type Devices ....... 3 4
2.14.5 Microreservoir Dissolution-Controlled
Devices ......................... 3 5
2.15 In Vitro Release Kinetics .................. 3 5
2.16 In Vitro Skin-Permeation Kinetics .......... 3 6
2.17 IV-IV Correlation ........................ 3 6
2.18 Optimization of Transdermal Systems ...... 3 6
2.19 Skin Irritation Sensitization ............... 3 7
References ................................... 3 7
3 Bioinformatics of Drug Molecules and Databases . . . 3 9
3.1 Introduction ............................ 3 9
3.2 The Concepts, Goals, and Aims of
Bioinformatics .......................... 4 0
3.3 Fields of Bioinformatics: Role and Relevance
in Biotechnology ........................ 4 0