[PDF] Top 20 Identification of Small Molecule Memapsin Inhibitors via Computation based Virtual Screening
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Identification of Small Molecule Memapsin Inhibitors via Computation based Virtual Screening
... The Memapsin fluorescence resonance energy transfer (FRET) assay was performed as described by the manufacturer (Sigma, CS0010) ...The Memapsin substrate is prepared in the buffer to a concentration of 50 ... See full document
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Identification of <em>Mycobacterium tuberculosis</em> BioA inhibitors by using structure-based virtual screening
... The Drug Synthesis and Chemistry Branch, DTP, Division of Cancer Treatment and Diagnosis, NCI, National Institutes of Health, Bethesda, MD, USA, is highly acknowledged for providing us the compounds. The authors thank ... See full document
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Small Molecule Inhibitors of PTP1B and TCPTP
... Fragment based drug design is a new approach in identifying the initial chemical starting point for drug discovery ...Fragment based drug design allows screening of a substantial number of compounds ... See full document
5
Identification of Bichalcones as Sirtuin Inhibitors by Virtual Screening and in Vitro Testing
... 45. Dai, H.; Case, A. W.; Riera, T. V.; Considine, T.; Lee, J. E.; Hamuro, Y.; Zhao, H.; Jiang, Y.; Sweitzer, S. M.; Pietrak, B.; Schwartz, B.; Blum, C. A.; Disch, J. S.; Caldwell, R.; Szczepankiewicz, B.; Oalmann, C.; ... See full document
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Identification of Bichalcones as Sirtuin Inhibitors by Virtual Screening and in Vitro Testing
... high-throughput virtual screening (HTVS) mode, treating ligands ...retained based on observed protein-ligand interactions within the target ... See full document
6
In silico design of new MPS1 inhibitors via a validated structure-based virtual screening approach
... by small molecule inhibitors has attracted many researches due to their high involvement in cancer ...MPS1 inhibitors failed to reach clinical ...interactions via an automated ...MPS1 ... See full document
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IDENTIFICATION OF POTENTIAL INHIBITORS OF EPIDERMAL GROWTH FACTOR RECEPTOR TYROSINE KINASE BY VIRTUAL SCREENING AND DOCKING STUDIES
... with small molecule inhibitors provides us to search for potential ligands of ...the small molecule ...the identification of novel ligands through computational ...By ... See full document
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Identification of Potent Inhibitors against Potential Drug Target for Schizophrenia Trough Virtual Screening Approach Hifza Saleem*, Sadaf Munir*, Ammara Mumtaz*, Dr.Roshan Ali**, Dr. Ayesha Maqbool, Danish Malik, Muhammad Abubakar Sideeq, Fatima Shamas
... ligand based virtual screening. Auto Dock is used for virtual screening based on ...ligand based virtual screening ZINC 15 database was ...explorer. ... See full document
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Identification of novel PTPRQ phosphatase inhibitors based on the virtual screening with docking simulations
... the virtual screening with docking simulations, they were filtrated on the basis of Lipinski’s “Rule of Five” to adopt only the compounds with the physicochemical properties of potential drug candidates ... See full document
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Exploring Novel ALK Inhibitors Using Energy Based Pharmacophore Mapping and High Throughput Virtual Screening
... e-pharmacophore based virtual screening was employed to discover potent ALK inhibitors from a natural compound database, ...Result: Screening of TIPdb using the e-pharmacophore model ... See full document
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3D Pharmacophore-based Virtual Screening, Docking Approaches toward the Discovery of Novel HPPD Inhibitors
... them, virtual screening is a conventional method used in drug discovery, which screen large collections of compounds to identify molecular structures that are most likely to bind into a particular ... See full document
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Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer
... HER2 inhibitors from previous studies, binding energy cutoff to select for possible 96, 79, and 114 virtual hits that could act on EGFR, HSP0, and HER2 proteins, respectively, was ...These virtual ... See full document
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Computer-aided identification of lung cancer inhibitors through homology modeling and virtual screening
... A total of 17 docked complexes obtained show a Glide score in the range of − 7.31 to − 6.52. A sample of eight best docked ligand molecules, arranged rank wise based on their docking score and docking energy, is ... See full document
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Identification of a small molecule inhibitor of Ebolavirus genome replication and transcription using in silico screening.
... the molecule to traverse both these ...promiscuous inhibitors (Baell and Walters, 2014), which po- tentially decrease its attractiveness for further drug ...in screening collections but has not been ... See full document
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Identification of new inhibitors of Mdm2–p53 interaction via pharmacophore and structure-based virtual screening
... the molecule where other aromatic/ heteroaromatic ring (needed for binding) branches ...pharmacophore screening and docking in the same structure-based design protocol to predict compounds with ... See full document
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Structure based virtual screening for identification of novel inhibitors against bace1 from selective medicinal plant compounds
... Every Alzheimer’s Disease (AD) is a progressive neurodegenerative disorder, which is characterized by amyloid β peptide deposition in the brain. Amyloid β peptide (Aβ), the major component of amyloid plaques is generated ... See full document
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Polypharmacology of small molecules targeting the ubiquitin– proteasome and ubiquitin-like systems
... stages; identification of molecules that act on a specific target is only the first step in this timely ...High-throughput screening assays publicly available in the Pubchem database modelling different ... See full document
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Targeting cancer with kinase inhibitors
... kinase inhibitors with other therapies is also being explored to more effectively abrogate tumor immune evasion, which has recently emerged as a cancer hallmark in its own right, as well as an important ... See full document
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Small Molecules Targeting c-Myc Oncogene: Promising Anti-Cancer Therapeutics
... c-Myc is not only an inducer of cell proliferation, but also has the ability to regulate cell apoptosis via various signaling pathways [56, 57]. The mechanism by which c-Myc induces apoptosis has not been fully ... See full document
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The 26S proteasome is a multifaceted target for anti-cancer therapies
... It is well established that the phosphoinositide 3-kinase (PI3K)/AKT-mTOR signaling pathway plays an important role in the survival and tumor chemoresistance [127]. Accordingly, direct inhibition of the PI3K pathway in ... See full document
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