structure-based virtual screening
Structure based virtual screening for identification of novel inhibitors against bace1 from selective medicinal plant compounds
... and amyloid plaque deposition. In contrast, mice over expressing human BACE1 showed an increase in brain sAPPβ, CTFβ, and Aβ levels, suggesting enhanced amyloid plaque deposition and also inhibition of BACE1 activity can ...
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Identification of <em>Mycobacterium tuberculosis</em> BioA inhibitors by using structure-based virtual screening
... for structure-based virtual ...study. Structure-based virtual screening was carried out against the active site of BioA by using NCI library containing diverse compounds ...
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Exploration of natural product ingredients as inhibitors of human HMG-CoA reductase through structure-based virtual screening
... 3D structure 1HWK from the PDB (Protein Data Bank) database of hHMGR as the target to screen for the strongly bound compounds from the traditional Chinese medicine ...through structure-based ...
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Structure-based virtual screening campaigns on curcuminoids as potent ligands for histone deacetylase-2
... Curcumin was reported to reverse the decrease in histone deacetylase-2 (HDAC2) protein expression in inflammatory diseases of the lung, including chronic obstructive pulmonary disease (COPD), severe asthma, and asthma in ...
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Cheminformatics approaches to structure based virtual screening : methodology development and applications
... compounds based on their chemical structure descriptors only) are rather common in case of ligand based drug design approaches such as Quantitative Structure Activity Relationship (QSAR) ...
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BINARY QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP ANALYSIS IN RETROSPECTIVE STRUCTURE BASED VIRTUAL SCREENING CAMPAIGNS TARGETING ESTROGEN RECEPTOR ALPHA
... Molecular interaction fingerprints (IFP) resulted from converting protein-ligand complexes into IFP bitstring were introduced in 2007 by Marcou and Rognan [1]. The IFP which is also known as the protein- ligand IFP ...
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HIGH THROUGHPUT STRUCTURE BASED VIRTUAL SCREENING TARGETING CNS FOR INHIBITED ACETYLCHOLINESTERASE REACTIVATION
... high-throughput structure-based virtual screening and docking by using LOPAC database targeting CNS for inhibited acetylcholinesterase ...throughput virtual screening, Inventus™ ...
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In silico design of new MPS1 inhibitors via a validated structure-based virtual screening approach
... Kinases were studied by Perola [30] and they were found to have a conserved loop that is called “hinge” region which is regularly involved in one or two hydrogen bonding with the kinase inhibitor. Additionally, it was ...
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Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization
... MOE preparation scheme: Again, identical and redun- dant protein chains with non-essential co-factors, ions, water molecules and ligands were discarded while co- substrates, and metal ions in the ligand binding site were ...
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Structure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound database
... Notes: (A) Key residues of hIL-6 identified by hIL-6R. Red lines denote hIL-6R, green balls denote key residues in loop AB of hIL-6 and red balls denote key residues in hIL-6 within the distance of 0.4 nm. (B) The ...
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Structure Based Virtual Screening and Docking Studies of the Replicase Gene of Banana Bunchy Top Virus
... high-throughput screening (HTS) technologies have made great accessibility for accelerating the process of drug discovery with the advantage of enormous libraries of compounds which are screened very quickly in a ...
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Identification of new inhibitors of Mdm2–p53 interaction via pharmacophore and structure-based virtual screening
... S05 is another interesting hit which exhibits the most potent anticancer activity (as shown in Figure 5). It is a furan derivative, and this class of compound has been reported before as Mdm2 inhibitor, however, the ...
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An Integrated Pan-Cancer Analysis and Structure-Based Virtual Screening of GPR15
... the virtual screening technique to identify potential antagonists exhibiting adequate binding ...shape based virtual screening. This shape-based screening approach ...
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Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer
... field. Based on molecular docking results and binding interaction analysis, this study represents five chemical compounds (S-258282355, S-258012947, S-259417539, S-258002927, and S-259411474) that indicate high ...
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IN SILICO MOLECULAR SCREENING OF NATURAL PLANT PRODUCTS FOR THE IDENTIFICATION OF NOVEL POTENTIAL CHEMOTHERAPEUTIC AGENTS AGAINST BREAST CANCER
... via structure-based virtual screening for the prediction of novel potential inhibitors, which may be used as anticancer drugs against breast ...
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Evaluation of machine-learning methods for ligand-based virtual screening
... of structure-based virtual screening for lead discovery programmes in the pharmaceutical ...ligand-based virtual screening can be of value; here, we have summarised some ...
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Computer-aided identification of lung cancer inhibitors through homology modeling and virtual screening
... Structure-based virtual screening technique helps in identifying new molecular entities (NMEs) which may act as effective and selective drug ...3D structure and ligands prepared from ...
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Ligand Based Virtual Screening to Identify Potential Anti Cancer Ligands Similar to Withaferin A Targeting Indoleamine 2,3-Dioxygenase
... Ligand based virtual screening with a threshold of >50% similarity was performed, based on the structure of Withaferin A using ZINC database, to perform a structure ...
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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 ...
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New similarity measures for ligand-based virtual screening
... called virtual screening, which encompasses a variety of computational techniques that are used to test a large number of compounds by computer instead of experience(Bajorath, 2013; Muegge and Mukherjee, ...
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