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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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Biotransformation has accompanied mankind since the Neolithic community, when people settled down and began to engage in agriculture. Modern biocatalysis started in the mid-1850s with the pioneer works of Pasteur. Today, biotransformations have become an indispensable part of our lives, similar to other hi-tech products. Now, in 2019, biocatalysis “received” the Nobel Prize in Chemistry due to prof. Frances H. Arnold’s achievements in the area of the directed evolution of enzymes. This book deals with some major topics of biotransformation, such as the application of enzymatic methods in glycobiology, including the synthesis of hyaluronan, complex glycoconjugates of N-acetylmuramic acid, and the enzymatic deglycosylation of rutin. Enzymatic redox reactions were exemplified by the enzymatic synthesis of indigo from indole, oxidations of β-ketoesters and the engineering of a horse radish peroxidase. The enzymatic reactions were elegantly employed in biosensors, such as glucose oxidase, in the case of electrochemical glucose sensors. Nitrilases are important enzymes for nitrile metabolism in plants and microorganisms have already found broad application in industry—here, these enzymes were for the first time described in Basidiomyceta. This book nicely describes molecular biocatalysis as a pluripotent methodology—“A jack of all trades...”—which strongly contributes to the high quality and sustainability of our daily lives.

E. coli --- recombinant horseradish peroxidase --- site-directed mutagenesis --- periplasm --- glycosylation sites --- Aspergillus niger --- quercetin --- rutin --- rutinose --- rutinosidase --- “solid-state biocatalysis” --- hyaluronic acid --- in vitro synthesis --- one-pot multi-enzyme --- optimization --- enzyme cascade --- Basidiomycota --- Agaricomycotina --- nitrilase --- cyanide hydratase --- nitrile --- substrate specificity --- overproduction --- homology modeling --- substrate docking --- phylogenetic distribution --- indigo --- MISO library --- flavin --- monooxygenase --- FMO --- β-N-acetylhexosaminidases --- transglycosylation --- Glide docking --- Talaromyces flavus --- muramic acid --- non-reducing carbohydrate --- glucose oxidase --- direct electron transfer --- amine-reactive phenazine ethosulfate --- glucose sensor --- glycemic level monitoring --- Pseudomonas putida MnB1 --- biogenic manganese oxides --- abiotic manganese oxides --- α-Hydroxy-β-keto esters --- whole-cell biocatalysis --- surface display --- cell wall anchor --- Lactobacillus plantarum --- whole-cell biocatalyst --- n/a --- Fe(II)/2-ketoglutarate-dependent dioxygenase --- 2-ketoglutarate generation --- regio- and stereo-selective synthesis --- hydroxy amino acids --- sequential cascade reaction --- "solid-state biocatalysis"