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Increasing reports indicate that the lysosome also plays a crucial role in the pathogenesis of a variety of neurodegenerative diseases, including Huntington's disease, Alzheimer's disease, Parkinson's disease and amyotrophic lateral sclerosis. Abnormal protein degradation and deposition stimulated by lysosomal dysfunction may cause age\u2010related neurodegeneration. Enormous efforts have been devoted to the development of effective therapeutics against Alzheimer's disease, the most debilitating neurodegenerative disease. Endopeptidase activity of the Cathepsin\u2010B is associated with the pathological processes. Work presented here focuses on identification of new inhibitors against Cathepsin\u2010B protein using diverse computational approaches together. The inhibitors identified were further tested for <jats:italic>in\u2010vitro<\/jats:italic> activity using enzyme based assay method. The identified inhibitors provided interesting understanding on how the water thermodynamic properties along with hydrophobic, steric, electronic, and structural requirements contribute to cathepsin\u2010B inhibitory activity. These water thermodynamic studies, may further be used in computer aided drug discovery pipeline to design and predict more potent derivatives of various scaffolds as cathepsin\u2010B inhibitors.<\/jats:p>","DOI":"10.1002\/minf.201900023","type":"journal-article","created":{"date-parts":[[2019,10,24]],"date-time":"2019-10-24T18:03:03Z","timestamp":1571940183000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["Identification of Potential Inhibitors of Cathepsin\u2010B using Shape &amp; Pharmacophore\u2010based Virtual Screening, Molecular Docking and Explicit Water Thermodynamics"],"prefix":"10.1002","volume":"39","author":[{"given":"Tanuj","family":"Sharma","sequence":"first","affiliation":[{"name":"Molecular and Structural Biology Division CSIR-Central Drug Research Institute  Lucknow 226031 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Munesh 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