Computer-Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates (Paperback, 1)

PrefaceAcknowledgmentsAuthorsChapter 1 ¿ Lipopeptides and Computer-Aided Drug Design1.1 What are Lipopeptides1.2 Advantages and Applications of Lipopeptides1.2.1 Biomedical and Therapeutic Applications of Lipopeptides1.2.2 Cyclic Lipopeptides: Potent Mosquito Larvicidal Agents1.2.3 Antiparasitic Activity of Lipopeptides1.2.4 Antiviral Activity of Lipopeptides1.2.5 Antitumor Activity and Lipopeptides-Induced Apoptotic Pathway1.2.6 Anti-Obesity Activity of Lipopeptides1.2.7 Thrombolytic Activity of Lipopeptides1.3Computer-Aided Drug Designing (In Silico Design)1.3.1 Homology Modeling (HM)1.3.2 Molecular Docking Simulations (MDS)1.3.3 Study of QSAR1.3.4 Pharmacokinetics/ADMET Study1.3.4.1 Absorption/Administration (Pharmacokinetics)1.3.4.2 Distribution (Pharmacology)/Dispersion or Dissemination of Substances1.3.4.3 Metabolism1.3.4.4 Excretion of the Drug1.3.4.5 Toxicity1.3.5 Pharmacophore Properties1.4 Pharmacophore Study as Application for Drug-Related Activities1.5 CONCLUSIONSREFERENCESChapter 2 ¿ Pore-Forming Antibacterial Lipopeptides2.1 INTRODUCTION2.2 FRIULIMICIN B2.2.1 Activity of Friulimicin B in Bacterial Cell2.2.2 Ligands of Friulimicin B2.2.3 Docking Studies for Friulimicin2.2.4 ADMET Study for Friulimicin2.2.5 Pharmacophore Study for Friulimicin2.3 TRIDECAPTIN A2.3.1 Structure of Tridecaptin A2.3.2 Mode of Action of Tridecaptin A2.3.3 Ligands of Tridecaptin A2.3.4 Molecular Docking Studies of Tridecaptin2.3.5 ADMET Properties2.3.6 Concept of Pharmacophore for Tridecaptin A2.4 TSUSHIMYCIN2.4.1 Introduction of Tsushimycin2.4.2 Physiological Effect of Tsushimycin2.4.3 Identification of Ligands of Tsushimycin2.4.4 Molecular Docking Simulations2.4.5 ADMET Properties of Tsushimycin2.4.6 Pharmacophore Studies of Tsushimycin with its Ligands2.5 SUMMARYREFERENCESChapter 3 ¿ Antibacterial Lipopeptides3.1 POLYMYXIN AS AN ANTIMICROBIAL DRUG3.1.1 Biosynthesis3.1.2 Antibacterial Activity of Polymyxin3.1.3 Identification of Drug Target Sites3.1.4 Ligand-Based Molecular Docking3.1.5 Drug Behavior Analysis Using ADMET3.1.6 Pharmacophore Models for Polymyxin3.2 LASPARTOMYCIN3.2.1 Antimicrobial Activity of Laspartomycin3.2.2 Ligands of Laspartomycin3.2.3 Molecular Docking as a Tool for Drug Discovery3.2.4 ADMET Properties of Laspartomycin3.2.5 Pharmacophore Modeling of Laspartomycin3.3 VANCOMYCIN3.3.1 Biosynthesis of Vancomycin3.3.2 Action of Vancomycin against Bacteria3.3.3 Ligand Identification of Vancomycin3.3.4 Studies on Molecular Docking of Vancomycin3.3.5 ADMET Studies of Vancomycin3.3.6 Ligand-Based Pharmacophore Modeling of Vancomycin3.4 SUMMARYREFERENCESChapter 4 ¿ Antifungal Lipopeptides4.1 INTRODUCTION4.2 FENGYCIN4.2.1 Introduction4.2.2 Antifungal Properties of Fengycin4.2.3 Identification of Ligands4.2.4 Molecular Docking for Drug Targeting4.2.5 ADMET Studies of Fengycin4.2.6 Pharmacophore Tool for Drug Discovery4.3 ITURIN A4.3.1 Introduction4.3.2 Mechanism of Action of Iturin A4.3.3 Ligand of Iturin A4.3.4 DrugLigand Interaction by Molecular Docking4.3.5 ADMET Modeling of Iturin A4.3.6 Pharmacophore Modeling of Iturin A4.4 SURFACTIN4.4.1 Introduction4.4.2 Mode of Action Surfactin4.4.3 Discovering Ligands of Surfactin4.4.4 Molecular Docking as a Tool for Design of Drugs4.4.5 ADMET Studies of Surfactin4.4.6 Pharmacophore Studies in Drug Design4.5 SUMMARYREFERENCESChapter 5 ¿ Precursors of Lipopeptides5.1 PLIPASTATIN SYNTHASE5.1.1 Introduction5.1.2 Mechanism of Action of the Corresponding Lipopeptide5.1.3 Ligand Identification of Plipastatin Synthase5.1.4 Structure Determination of Plipastatin Synthase Using Homology Modeling5.1.5 Molecular Docking of the Generated Model5.1.6 Pharmacokinetics of Plipastatin5.2 FUSARICIDIN SYNTHASE5.2.1 Introduction5.2.2 Synthesis of Fusaricidin from Fusaricidin Synthase5.2.3 Cytotoxic Effect of Fusaricidin Lipopeptide5.2.4 Identification of Ligands5.2.5 Ligand-Mediated Molecular Docking5.2.6 Drug Behavior Studies Using ADMET5.3 SUMMARYREFERENCESIndex