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E-raamat: Computer-Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates

(National Institute of Technology, Raipur, India), , (National Institute of Technology, Raipur, India)
  • Formaat: 146 pages
  • Ilmumisaeg: 24-Sep-2019
  • Kirjastus: CRC Press
  • Keel: eng
  • ISBN-13: 9781351018289
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Computer-Aided Design of Antimicrobial Lipopeptides as Prospective Drug CandidatesSuurem pilt
  • Formaat: 146 pages
  • Ilmumisaeg: 24-Sep-2019
  • Kirjastus: CRC Press
  • Keel: eng
  • ISBN-13: 9781351018289
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Increase in antibiotic resistance has forced researchers to develop new drugs against microorganisms. Lipopeptides are produced as secondary metabolites by some microorganisms. Computer-aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates provides the identification of novel ligands for different antimicrobial lipopeptides. Along with identification, it also provides some of the in silico drug design processes, namely homology modelling, molecular docking, QSAR studies, drug ADMET studies and pharmacophore studies to check the ligand-lipopeptide interaction. Some lipopeptides have shown anti-cancerous properties too, and this book discusses the required templates to design new drugs using computational techniques.

Key Features:











Focuses on the use lipopeptides as new antimicrobial compounds





Presents the basics of in silico modelling for design and development of new drug molecules, and is therefore of interest to beginners in the field





Provides a step-by-step process for identification of drug molecules and testing its efficacy in silico





Couples with courses on patents and intellectual property rights
Preface xi
Acknowledgments xiii
Authors xv
Chapter 1 Lipopeptides and Computer-Aided Drug Design
1(22)
1.1 What Are Lipopeptides?
1(1)
1.2 Advantages And Applications Of Lipopeptides
2(4)
1.2.1 Biomedical and Therapeutic Applications of Lipopeptides
2(1)
1.2.2 Cyclic Lipopeptides: Potent Mosquito Larvicidal Agents
3(1)
1.2.3 Antiparasitic Activity of Lipopeptides
3(1)
1.2.4 Antiviral Activity of Lipopeptides
4(1)
1.2.5 Antitumor Activity and Lipopeptides-Induced Apoptotic Pathway
4(1)
1.2.6 Anti-Obesity Activity of Lipopeptides
5(1)
1.2.7 Thrombolytic Activity of Lipopeptides
6(1)
1.3 Computer-Aided Drug Designing (In Silico Drug Design)
6(11)
1.3.1 Homology Modeling (HM)
7(3)
1.3.2 Molecular Docking Simulations (MDS)
10(3)
1.3.3 Study of QSAR
13(1)
1.3.4 Pharmacokinetics/ADMET Study
14(1)
1.3.4.1 Absorption/Administration (Pharmacokinetics)
15(1)
1.3.4.2 Distribution (Pharmacology)/Dispersion or Dissemination of Substances
15(1)
1.3.4.3 Metabolism
15(1)
1.3.4.4 Excretion of the Drug
16(1)
1.3.4.5 Toxicity
16(1)
1.3.5 Pharmacophore Properties
16(1)
1.4 Pharmacophore Study As Application For Drug-Related Activities
17(1)
1.5 Conclusions
17(1)
References
18(5)
Chapter 2 Pore-Forming Antibacterial Lipopeptides
23(26)
2.1 Introduction
23(1)
2.2 Friulimicin B
24(6)
2.2.1 Activity of Friulimicin B in Bacterial Cell
25(1)
2.2.2 Ligands of Friulimicin B
26(1)
2.2.3 Docking Studies for Friulimicin
27(1)
2.2.4 ADMET Study for Friulimicin
28(2)
2.2.5 Pharmacophore Study for Friulimicin
30(1)
2.3 Tridecaptin A
30(10)
2.3.1 Structure of Tridecaptin A
31(1)
2.3.2 Mode of Action of Tridecaptin A
32(1)
2.3.3 Ligands of Tridecaptin A
32(1)
2.3.4 Molecular Docking Studies of Tridecaptin
33(3)
2.3.5 ADMET Properties
36(2)
2.3.6 Concept of Pharmacophore for Tridecaptin A
38(2)
2.4 Tsushimycin
40(5)
2.4.1 Introduction of Tsushimycin
40(1)
2.4.2 Physiological Effect of Tsushimycin
40(1)
2.4.3 Identification of Ligands of Tsushimycin
41(1)
2.4.4 Molecular Docking Simulations
42(1)
2.4.5 ADMET Properties of Tsushimycin
42(2)
2.4.6 Pharmacophore Studies of Tsushimycin with its Ligands
44(1)
2.5 Summary
45(1)
References
45(4)
Chapter 3 Antibacterial Lipopeptides
49(30)
3.1 Polymyxin As An Antimicrobial Drug
49(7)
3.1.1 Biosynthesis
50(1)
3.1.2 Antibacterial Activity of Polymyxin
50(2)
3.1.3 Identification of Drug Target Sites
52(1)
3.1.4 Ligand-Based Molecular Docking
53(1)
3.1.5 Drug Behavior Analysis Using ADMET
54(2)
3.1.6 Pharmacophore Models for Polymyxin
56(1)
3.2 Laspartomycin
56(4)
3.2.1 Antimicrobial Activity of Laspartomycin
59(1)
3.2.2 Ligands of Laspartomycin
59(1)
3.2.3 Molecular Docking as a Tool for Drug Discovery
60(1)
3.2.4 ADMET Properties of Laspartomycin
60(1)
3.2.5 Pharmacophore Modeling of Laspartomycin
60(1)
3.3 Vancomycin
60(14)
3.3.1 Biosynthesis of Vancomycin
64(1)
3.3.2 Action of Vancomycin against Bacteria
65(1)
3.3.3 Ligand Identification of Vancomycin
66(1)
3.3.4 Studies on Molecular Docking of Vancomycin
66(6)
3.3.5 ADMET Studies of Vancomycin
72(1)
3.3.6 Ligand-Based Pharmacophore Modeling of Vancomycin
73(1)
3.4 Summary
74(1)
References
75(4)
Chapter 4 Antifungal Lipopeptides
79(28)
4.1 Introduction
79(1)
4.2 Fengycin
80(7)
4.2.1 Introduction
80(2)
4.2.2 Antifungal Properties of Fengycin
82(1)
4.2.3 Identification of Ligands
82(1)
4.2.4 Molecular Docking for Drug Targeting
83(1)
4.2.5 ADMET Studies of Fengycin
84(3)
4.2.6 Pharmacophore Tool for Drug Discovery
87(1)
4.3 Iturin A
87(8)
4.3.1 Introduction
87(2)
4.3.2 Mechanism of Action of Iturin A
89(1)
4.3.3 Ligand of Iturin A
90(1)
4.3.4 Drug-Ligand Interaction by Molecular Docking
90(3)
4.3.5 ADMET Modeling of Iturin A
93(2)
4.3.6 Pharmacophore Modeling of Iturin A
95(1)
4.4 Surfactin
95(8)
4.4.1 Introduction
95(2)
4.4.2 Mode of Action - Surfactin
97(1)
4.4.3 Discovering Ligands of Surfactin
98(1)
4.4.4 Molecular Docking as a Tool for Design of Drugs
99(1)
4.4.5 ADMET Studies of Surfactin
100(2)
4.4.6 Pharmacophore Studies in Drug Design
102(1)
4.5 Summary
103(1)
References
103(4)
Chapter 5 Precursors of Lipopeptides
107(20)
5.1 Plipastatin Synthase
107(8)
5.1.1 Introduction
107(2)
5.1.2 Mechanism of Action of the Corresponding Lipopeptide
109(1)
5.1.3 Ligand Identification of Plipastatin Synthase
110(1)
5.1.4 Structure Determination of Plipastatin Synthase Using Homology Modeling
110(1)
5.1.5 Molecular Docking of the Generated Model
111(1)
5.1.6 Pharmacokinetics of Plipastatin
112(3)
5.2 Fusaricidin Synthase
115(7)
5.2.1 Introduction
115(1)
5.2.2 Synthesis of Fusaricidin from Fusaricidin Synthase
115(2)
5.2.3 Cytotoxic Effect of Fusaricidin Lipopeptide
117(1)
5.2.4 Identification of Ligands
118(1)
5.2.5 Ligand-Mediated Molecular Docking
118(2)
5.2.6 Drug Behavior Studies Using ADMET
120(2)
5.3 Summary
122(1)
References
123(4)
Index 127
Jujjavarapu Satya Eswari is as an Assistant Professor in Department of Biotechnology at National Institute of Technology (NIT), Raipur, India. She specialises in biotechnology, process modelling, evolutionary optimization, and artificial intelligence.

Swasti Dhagat is a Research Scholar in Department of Biotechnology at National Institute of Technology Raipur, India. She has five research publications in peer-reviewed journals and an international conference proceeding in the field of in silico drug design of lipopeptides.

Manisha Yadav is a Research Scholar in Department of Biotechnology at National Institute of Technology Raipur, India. Her area of specialization is in the field of Bioinformatics with the expertise in various computational tools and software of genomics, proteomics, and drug design and discovery.
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