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"Drug Repurposing in Cancer Therapy: Approaches and Applications provides comprehensive and updated information from experts in basic science research and clinical practice on how existing drugs can be repurposed for cancer treatment. The book summarizes successful stories that may assist researchers in the field to better design their studies for new repurposing projects. Sections discuss specific topics such as in silico prediction and high throughput screening of repurposed drugs, drug repurposing for overcoming chemoresistance and eradicating cancer stem cells, and clinical investigation on combination of repurposed drug and anticancer therapy"--Publisher's description.

Cancer --- Off-label drug use. --- Drug Repositioning --- Neoplasms --- Off-Label Use. --- Chemotherapy. --- methods. --- drug therapy.

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The discovery of new drugs is one of pharmaceutical research's most exciting and challenging tasks. Unfortunately, the conventional drug discovery procedure is chronophagous and seldom successful; furthermore, new drugs are needed to address our clinical challenges (e.g., new antibiotics, new anticancer drugs, new antivirals).Within this framework, drug repositioning—finding new pharmacodynamic properties for already approved drugs—becomes a worthy drug discovery strategy.Recent drug discovery techniques combine traditional tools with in silico strategies to identify previously unaccounted properties for drugs already in use. Indeed, big data exploration techniques capitalize on the ever-growing knowledge of drugs' structural and physicochemical properties, drug–target and drug–drug interactions, advances in human biochemistry, and the latest molecular and cellular biology discoveries.Following this new and exciting trend, this book is a collection of papers introducing innovative computational methods to identify potential candidates for drug repositioning. Thus, the papers in the Special Issue In Silico Strategies for Prospective Drug Repositionings introduce a wide array of in silico strategies such as complex network analysis, big data, machine learning, molecular docking, molecular dynamics simulation, and QSAR; these strategies target diverse diseases and medical conditions: COVID-19 and post-COVID-19 pulmonary fibrosis, non-small lung cancer, multiple sclerosis, toxoplasmosis, psychiatric disorders, or skin conditions.

Medicine --- Pharmaceutical industries --- COVID-19 --- drug repurposing --- topological data analysis --- persistent Betti function --- SARS-CoV-2 --- network-based pharmacology --- combination therapy --- nucleoside GS-441524 --- fluoxetine --- synergy --- antidepressant --- natural compounds --- QSAR --- molecular docking --- drug repositioning --- UK Biobank --- vaccine --- LC-2/ad cell line --- drug discovery --- docking --- MM-GBSA calculation --- molecular dynamics --- cytotoxicity assay --- GWAS --- multiple sclerosis --- oxidative stress --- repurposing --- ADME-Tox --- bioinformatics --- complex network analysis --- modularity clustering --- ATC code --- hidradenitis suppurativa --- acne inversa --- transcriptome --- proteome --- comorbid disorder --- biomarker --- signaling pathway --- druggable gene --- drug-repositioning --- MEK inhibitor --- MM/GBSA --- Glide docking --- MD simulation --- MM/PBSA --- single-cell RNA sequencing --- pulmonary fibrosis --- biological networks --- p38α MAPK --- allosteric inhibitors --- in silico screening --- computer-aided drug discovery --- network analysis --- psychiatric disorders --- medications --- psychiatry --- mental disorders --- toxoplasmosis --- Toxoplasma gondii --- in vitro screening --- drug targets --- drug-disease interaction --- target-disease interaction --- DPP4 inhibitors --- lipid rafts

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This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.

Research & information: general --- Chemistry --- 3D-QSAR --- pharmacophore modeling --- ligand-based model --- HDACs --- isoform-selective histone deacetylase inhibitors --- aminophenylbenzamide --- hERG toxicity --- drug discovery --- fingerprints --- machine learning --- deep learning --- gene expression signature --- drug repositioning approaches --- RNA expression regulation --- high-throughput virtual screening --- dual-target lead discovery --- neurodegenerative disorders --- Alzheimer's disease --- dual mode of action --- multi-modal --- nicotinic acetylcholine receptor --- acetylcholinesterase --- molecular docking --- methotrexate --- drug resistance --- human dihydrofolate reductase --- virtual screening --- molecular dynamics simulation. --- epitope binning --- epitope mapping --- epitope prediction --- antibody:antigen interactions --- protein docking --- glycoprotein D (gD) --- herpes simplex virus fusion proteins --- Src inhibitors --- pharmacophore model --- molecular dynamics simulations --- in silico --- COX-2 inhibitors --- molecular modeling --- sodium-glucose co-transporters 2 --- FimH --- uropathogenic bacteria --- urinary tract infections --- diabetes --- drug-resistance mutations --- HIV-2 protease --- structural characterization --- induced structural deformations --- SARS-CoV-2 --- COVID-19 --- multiprotein inhibiting natural compounds --- MD simulation --- 3CL-Pro --- antivirals --- docking simulations --- drug repurposing --- consensus models --- binding space --- isomeric space --- MRP4 --- SNPs --- variants --- protein threading modeling --- molecular dynamics --- binding site --- hTSPO --- PK11195 --- cholesterol --- homology modeling --- molecular dynamics (MD) simulation --- carbon nanotubes --- Stone-Wales defects --- haeckelite defects --- doxorubicin encapsulation --- drug delivery system --- binding free energies --- noncovalent interactions --- main protease --- mutants --- inhibitors --- PF-00835231 --- Mycobacterium tuberculosis --- tuberculosis --- proteasome --- natural compounds --- multiscale --- multitargeting --- polypharmacology --- computational biology --- drug repositioning --- structural bioinformatics --- proteomic signature --- skin aging --- oxidative stress --- aging progression mechanism --- genome-wide genetic and epigenetic network (GWGEN) --- systems medicine design --- multiple-molecule drug --- immunoproteasome --- non-covalent inhibitors --- MD binding --- metadynamics --- induced-fit docking --- 3D-QSAR --- pharmacophore modeling --- ligand-based model --- HDACs --- isoform-selective histone deacetylase inhibitors --- aminophenylbenzamide --- hERG toxicity --- drug discovery --- fingerprints --- machine learning --- deep learning --- gene expression signature --- drug repositioning approaches --- RNA expression regulation --- high-throughput virtual screening --- dual-target lead discovery --- neurodegenerative disorders --- Alzheimer's disease --- dual mode of action --- multi-modal --- nicotinic acetylcholine receptor --- acetylcholinesterase --- molecular docking --- methotrexate --- drug resistance --- human dihydrofolate reductase --- virtual screening --- molecular dynamics simulation. --- epitope binning --- epitope mapping --- epitope prediction --- antibody:antigen interactions --- protein docking --- glycoprotein D (gD) --- herpes simplex virus fusion proteins --- Src inhibitors --- pharmacophore model --- molecular dynamics simulations --- in silico --- COX-2 inhibitors --- molecular modeling --- sodium-glucose co-transporters 2 --- FimH --- uropathogenic bacteria --- urinary tract infections --- diabetes --- drug-resistance mutations --- HIV-2 protease --- structural characterization --- induced structural deformations --- SARS-CoV-2 --- COVID-19 --- multiprotein inhibiting natural compounds --- MD simulation --- 3CL-Pro --- antivirals --- docking simulations --- drug repurposing --- consensus models --- binding space --- isomeric space --- MRP4 --- SNPs --- variants --- protein threading modeling --- molecular dynamics --- binding site --- hTSPO --- PK11195 --- cholesterol --- homology modeling --- molecular dynamics (MD) simulation --- carbon nanotubes --- Stone-Wales defects --- haeckelite defects --- doxorubicin encapsulation --- drug delivery system --- binding free energies --- noncovalent interactions --- main protease --- mutants --- inhibitors --- PF-00835231 --- Mycobacterium tuberculosis --- tuberculosis --- proteasome --- natural compounds --- multiscale --- multitargeting --- polypharmacology --- computational biology --- drug repositioning --- structural bioinformatics --- proteomic signature --- skin aging --- oxidative stress --- aging progression mechanism --- genome-wide genetic and epigenetic network (GWGEN) --- systems medicine design --- multiple-molecule drug --- immunoproteasome --- non-covalent inhibitors --- MD binding --- metadynamics --- induced-fit docking

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This reprint describes recent advances made in the field of antifungal development, especially the discovery of new drugs and drug repurposing. The articles presented in this book provide useful information and insight for the development of new antifungal drugs or intervention strategies. The identification of new, safe molecules, and cellular targets, as well as the elucidation of their antifungal mechanisms of action, will further the effective control of fungal pathogens, especially those resistant to current therapeutic agents.

Research & information: general --- Biology, life sciences --- nanoparticles --- fungi --- drug delivery systems --- marine --- biological synthesis --- myconanotechnology --- canesten --- clotrimazole --- vulvovaginal --- vaginitis --- mycosis --- candidosis --- yeast infection --- candida --- candida albicans --- vaginal health --- anticandidal activity --- indazole --- pyrazole --- 3-phenyl-1H-indazole --- drug design --- acetylsalicylic acid (ASA, aspirin) --- capsule --- CAP64 --- Cryptococcus --- membrane potential (ΔΨM) --- photodynamic treatment --- photosensitiser --- ultrastructure --- drug repurposing --- antifungals --- repositioning --- yeasts --- emerging fungi --- multidrug resistance --- therapeutic alternatives --- new targets --- Candida auris --- Aspergillus spp. --- antifungal --- beta-glucan --- polycations --- Galleria mellonella model --- retinoids --- Candida spp. --- onychomycosis --- Malassezia spp. --- dermatophytes --- microbiology --- mycology --- all-trans retinoic acid --- Acanthamoeba --- free-living ameba --- Acanthamoeba keratitis --- isavuconazonium sulfate --- cyst --- drug --- drug discovery --- drug targets --- invasive aspergillosis treatment --- invasive fungal infections --- fission yeast --- cell wall --- β(1,3)-D-glucan synthase --- antifungal drugs --- echinocandin drugs --- echinocandin resistance --- Fks resistance hot spots --- cytokinesis --- septation --- cell separation --- cell integrity --- cell lysis --- sporotrichosis --- Felis catus --- quinones --- hydrazones --- zoonoses --- host-directed drug therapy --- azoles --- polyenes --- echinocandins --- viral infections --- azole --- synergy --- resistance --- Candida --- natural products --- nanoparticles --- fungi --- drug delivery systems --- marine --- biological synthesis --- myconanotechnology --- canesten --- clotrimazole --- vulvovaginal --- vaginitis --- mycosis --- candidosis --- yeast infection --- candida --- candida albicans --- vaginal health --- anticandidal activity --- indazole --- pyrazole --- 3-phenyl-1H-indazole --- drug design --- acetylsalicylic acid (ASA, aspirin) --- capsule --- CAP64 --- Cryptococcus --- membrane potential (ΔΨM) --- photodynamic treatment --- photosensitiser --- ultrastructure --- drug repurposing --- antifungals --- repositioning --- yeasts --- emerging fungi --- multidrug resistance --- therapeutic alternatives --- new targets --- Candida auris --- Aspergillus spp. --- antifungal --- beta-glucan --- polycations --- Galleria mellonella model --- retinoids --- Candida spp. --- onychomycosis --- Malassezia spp. --- dermatophytes --- microbiology --- mycology --- all-trans retinoic acid --- Acanthamoeba --- free-living ameba --- Acanthamoeba keratitis --- isavuconazonium sulfate --- cyst --- drug --- drug discovery --- drug targets --- invasive aspergillosis treatment --- invasive fungal infections --- fission yeast --- cell wall --- β(1,3)-D-glucan synthase --- antifungal drugs --- echinocandin drugs --- echinocandin resistance --- Fks resistance hot spots --- cytokinesis --- septation --- cell separation --- cell integrity --- cell lysis --- sporotrichosis --- Felis catus --- quinones --- hydrazones --- zoonoses --- host-directed drug therapy --- azoles --- polyenes --- echinocandins --- viral infections --- azole --- synergy --- resistance --- Candida --- natural products