Structure‐Based Design of a New Scaffold for Cell‐Penetrating Peptidic Inhibitors of the Histone Demethylase PHF8
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DOI: 10.1002/cbic.201700109
Abstract: The histone demethylase PHF8 catalyzes demethylation of mono‐ and di‐methylated Lys9 on histone H3 (H3K9me1/2), and is a transcriptional activator involved in the development and cancer. Affinity and specificity of PHF8 towards H3K9me2 is affected… read more here.
Keywords: demethylase phf8; histone demethylase; structure based; cell penetrating ... See more keywords
Structure‐Based Design of Fluorogenic Substrates Selective for Human Proteasome Subunits
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DOI: 10.1002/cbic.202000375
Abstract: Proteasomes are established therapeutic targets for hematological cancers and promising targets for autoimmune diseases. In the past, we have designed and synthesized mechanism‐based proteasome inhibitors that are selective for the individual catalytic activities of human… read more here.
Keywords: design fluorogenic; proteasome; structure based; based design ... See more keywords
An Experimental Toolbox for Structure‐Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics
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DOI: 10.1002/cmdc.202100302
Abstract: FabF (3‐oxoacyl‐[acyl‐carrier‐protein] synthase 2), which catalyses the rate limiting condensation reaction in the fatty acid synthesis II pathway, is an attractive target for new antibiotics. Here, we focus on FabF from P. aeruginosa (PaFabF) as antibiotics against this… read more here.
Keywords: fabf; target; structure based; structure ... See more keywords
Structure‐Based Virtual Screening and in vitro and in vivo Analyses Revealed Potent Methyltransferase G9a Inhibitors as Prospective Anti‐Alzheimer's Agents
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DOI: 10.1002/cmdc.202200002
Abstract: G9a is a lysine methyltransferase able to di‐methylate lysine 9 of histone H3, promoting the repression of genes involved in learning and memory. Novel strategies based on synthesizing epigenetic drugs could regulate gene expression through… read more here.
Keywords: structure; virtual screening; g9a; based virtual ... See more keywords
Structure‐based virtual screening and biological evaluation of novel inhibitors of mycobacterium Z‐ring formation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.30232
Abstract: The major part of commercial prodrugs against Mycobacterium tuberculosis (Mtb) demonstrated a significant inhibitory effect on cell division and inhibition of bacterial growth in vitro. However, further implementation often failed to overcome the compensatory system… read more here.
Keywords: cell division; virtual screening; ring formation; structure based ... See more keywords
Structure‐based pharmacophore modeling, virtual screening approaches to identifying the potent hepatitis C viral protease and polymerase novel inhibitors
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.30298
Abstract: Hepatitis C is an infectious disease that leads to acute and chronic liver illnesses. Currently, there are no effective vaccines against this deadly virus. Direct acting antiviral (DAA) drugs are given in the combination with… read more here.
Keywords: protease polymerase; polymerase; protease; virtual screening ... See more keywords
Identification of novel inhibitors for Prp protein of Mycobacterium tuberculosis by structure based drug design, and molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26823
Abstract: In this study, we assess the effective inhibition of a series of thiazolidine derivatives (1a–1q) were adopting structure‐based drug design. Thiazolidine is a five‐membered ring structure with thioether and amino groups at positions 1 and… read more here.
Keywords: structure; tuberculosis; chemistry; drug design ... See more keywords
PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26840
Abstract: Structure‐based pharmacophore models are often developed by selecting a single protein‐ligand complex with good resolution and better binding affinity data which prevents the analysis of other structures having a similar potential to act as better… read more here.
Keywords: based pharmacophore; pharmrf; structure based; protein ligand ... See more keywords
The Pfizer Crystal Structure Database: An essential tool for structure‐based design at Pfizer
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DOI: 10.1002/jcc.26862
Abstract: Pfizer's Crystal Structure Database (CSDB) is a key enabling technology that allows scientists on structure‐based projects rapid access to Pfizer's vast library of in‐house crystal structures, as well as a significant number of structures imported… read more here.
Keywords: structure database; structure; pfizer; pfizer crystal ... See more keywords
Discovery of natural‐derived Mpro inhibitors as therapeutic candidates for COVID‐19: Structure‐based pharmacophore screening combined with QSAR analysis
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DOI: 10.1002/minf.202200198
Abstract: The main protease (Mpro) is an essential enzyme for the life cycle of SARS‐CoV‐2 and a validated target for treatment of COVID‐19 infection. Structure‐based pharmacophore modeling combined with QSAR calculations were employed to identify new… read more here.
Keywords: based pharmacophore; combined qsar; mpro inhibitors; analysis ... See more keywords
Identification of a PD1/PD-L1 inhibitor by Structure-Based Pharmacophore Modelling, Virtual Screening, Molecular docking and Biological Evaluation.
Sign Up to like & getrecommendations! Published in 2023 at "Molecular informatics"
DOI: 10.1002/minf.202200254
Abstract: PD-1/PD-L1 is a critical druggable target for immunotherapy against sepsis. Chemoinformatics techniques involved the structure-based 3D pharmacophore model development followed by virtual screening of small molecule databases to identify the small molecules against PD-L1 pathway… read more here.
Keywords: identification pd1; virtual screening; based pharmacophore; pd1 inhibitor ... See more keywords