Publication: Discovery of Novel Cathepsin D Inhibitors by High-Throughput Virtual Screening
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Date
2023
Journal Title
Biointerface Research in Applied Chemistry
Journal ISSN
Volume Title
Publisher
AMG Transcend Association
Abstract
Cathepsin D (CatD) is a cancer-associated inflammation protein that plays an important role in cancer-associated inflammation, osteoarthritis, and various neurodegenerative diseases. CatD is genetically stable and does not easily develop drug resistance. Targeting CatD is an interesting strategy for both cancer therapy and cancer prevention. Thus, we have tried working on CatD as a therapeutic target in this research. To identify potent CatD inhibitors, we have screened the Million Molecules Database, Natural Product Database, and NCI Database. Top hits have been filtered based on various drug-likeness rules, followed by ADME profiling, toxicity prediction, and Consensus Molecular docking. Our research work resulted in three molecules: ZINC12198861 (-9.6 Kcal/mol), ZINC2438311 (-9.5 kcal/Mol), and ZINC14533276 (-8.9 kcal/mol) are stability-binding at the active site of CatD with strong binding affinity, drug-like properties, effective ADME properties, low toxicity, and high stability. Inhibiting CatD with these identified molecules will promote apoptosis and cure cancer-associated inflammation and osteoarthritis. © 2023 by the authors.
Description
Keywords
Alzheimer's disease, cancer, cancer-associated inflammation, CatD, CatD inhibitors, Cathepsin D, Cathepsin D inhibitors, inflammation, molecular docking, osteoarthritis