Pharmacophore-Based Virtual Screening of Novel GSTP1-1 Inhibitors
Journal of the Turkish Chemical Society, Section A: Chemistry, 2018 Glutathione transferase enzymes play an important role in metabolism and detoxification of numerous xenobiotics, electrophilic drugs, environmental carcinogens, and products of oxidative stress in living organisms.
Kayhan Bolelli, Tugba Ertan-Bolelli
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Combining docking with pharmacophore filtering for improved virtual screening [PDF]
Journal of Cheminformatics, 2009 Background Virtual screening is used to distinguish potential leads from inactive compounds in a database of chemical samples. One method for accomplishing this is by docking compounds into the structure of a receptor binding site in order to rank-order ...
Peach Megan L, Nicklaus Marc C
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Dynamic and multi-pharmacophore modeling for designing polo-box domain inhibitors. [PDF]
PLoS ONE, 2014 The polo-like kinase 1 (Plk1) is a critical regulator of cell division that is overexpressed in many types of tumors. Thus, a strategy in the treatment of cancer has been to target the kinase activity (ATPase domain) or substrate-binding domain (Polo-box
Sugunadevi Sakkiah +4 more
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Pharmacophore-based virtual screening, synthesis, biological evaluation, and molecular docking study of novel pyrrolizines bearing urea/thiourea moieties with potential cytotoxicity and CDK inhibitory activities. [PDF]
J Enzyme Inhib Med Chem, 2021 In the current study, virtual screening of a small library of 1302 pyrrolizines bearing urea/thiourea moieties was performed. The top-scoring hits were synthesised and evaluated for their cytotoxicity against three cancer (MCF-7, A2780, and HT29) and one
Shawky AM +4 more
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Pharmacophore-Based Virtual Screening Toward the Discovery of Novel Anti-echinococcal Compounds. [PDF]
Front Cell Infect Microbiol, 2020 Echinococcosis is a serious helminthic zoonosis with a great impact on human health and livestock husbandry. However, the clinically used drugs (benzimidazoles) have a low cure rate, so alternative drugs are urgently needed.
Liu C +5 more
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Ligand-Based Pharmacophore Modeling and Virtual Screening of RAD9 Inhibitors [PDF]
Journal of Chemistry, 2013 Human RAD9 is a key cell-cycle checkpoint protein that participates in DNA repair, activation of multiple cell cycle phase checkpoints, and apoptosis.
Nirmal K. Prasad +5 more
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Pharmacophore-based virtual screening approaches to identify novel molecular candidates against EGFR through comprehensive computational approaches and in-vitro studies. [PDF]
Front Pharmacol, 2022 Opo FADM +14 more
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Quinazoline-2,4(1H,3H)-dione derivatives as new class of CB1 Agonists: A pharmacophore-based virtual screening workflow and drug discovery. [PDF]
F1000ResEl Aissouq A +6 more
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Pharmacophore based virtual screening for natural product database revealed possible inhibitors for SARS-COV-2 main protease. [PDF]
Virology, 2022 El-Ashrey MK +4 more
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Structure-Based Virtual Screening of Pseudomonas aeruginosa LpxA Inhibitors using Pharmacophore-Based Approach [PDF]
Biomolecules, 2020 Multidrug resistance in Pseudomonas aeruginosa is a noticeable and ongoing major obstacle for inhibitor design. In P. aeruginosa, uridine diphosphate N-acetylglucosamine (UDP-GlcNAc) acetyltransferase (PaLpxA) is an essential enzyme of lipid A biosynthesis and an attractive drug target.
Baki Vijaya Bhaskar +5 more
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