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Journal of Medicinal Chemistry

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  1. Potent cholesteryl ester transfer protein inhibitors of reduced lipophilicity: 1,1'-spiro-substituted hexahydrofuroquinoline derivatives.

    Journal of Medicinal Chemistry 57(21):8766 (2014) PMID 25265559

    A series of 1,1'-spiro-substituted hexahydrofuroquinoline derivatives exhibiting potent cholesteryl ester transfer protein (CETP) inhibition at reduced lipophilicity was identified. A focused structure-activity relationship (SAR) exploration led to the potent and comparatively polar CETP inhibitor 2...
  2. AnalogExplorer: A New Method for Graphical Analysis of Analog Series and Associated Structure-Activity Relationship Information.

    Journal of Medicinal Chemistry 57(21):9184 (2014) PMID 25333505

    We introduce AnalogExplorer as a new method for the graphical exploration of analog series. AnalogExplorer consists of three graphical components and is methodologically distinct from previous SAR visualization techniques. It is designed to deconvolute large series of analogs and systematically anal...
  3. Multitarget Drug Design Strategy: Quinone-Tacrine Hybrids Designed To Block Amyloid-β Aggregation and To Exert Anticholinesterase and Antiox...

    Journal of Medicinal Chemistry 57(20):8576 (2014) PMID 25259726

    We report the identification of multitarget anti-Alzheimer compounds designed by combining a naphthoquinone function and a tacrine fragment. In vitro, 15 compounds displayed excellent acetylcholinesterase (AChE) inhibitory potencies and interesting capabilities to block amyloid-β (Aβ) aggregation. T...
  4. Nucleotide-binding oligomerization domain (NOD) inhibitors: a rational approach toward inhibition of NOD signaling pathway.

    Journal of Medicinal Chemistry 57(16):6897 (2014) PMID 24707857

    Dysregulation of nucleotide-binding oligomerization domains 1 and 2 (NOD1 and NOD2) has been implicated in the pathology of various inflammatory disorders, rendering them and their downstream signaling proteins potential therapeutic targets. Selective inhibition of NOD1 and NOD2 signaling could be a...
  5. Novel cyclopentadienyl tricarbonyl (99m)tc complexes containing 1-piperonylpiperazine moiety: potential imaging probes for sigma-1 receptors...

    Journal of Medicinal Chemistry 57(16):7113 (2014) PMID 25073047

    We report the design, synthesis, and evaluation of a series of novel cyclopentadienyl tricarbonyl (99m)Tc complexes as potent σ1 receptor radioligands. Rhenium compounds 3-(4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl)propylcarbonylcyclopentadienyl tricarbonyl rhenium (10a) and 4-(4-(1,3-benzodioxol...
  6. Discovery of novel bacterial RNA polymerase inhibitors: pharmacophore-based virtual screening and hit optimization.

    Journal of Medicinal Chemistry 56(21):8332 (2013) PMID 24112046

    The bacterial RNA polymerase (RNAP) is a validated target for broad spectrum antibiotics. However, the efficiency of drugs is reduced by resistance. To discover novel RNAP inhibitors, a pharmacophore based on the alignment of described inhibitors was used for virtual screening. In an optimization pr...
  7. Combining in silico and biophysical methods for the development of Pseudomonas aeruginosa quorum sensing inhibitors: an alternative approach...

    Journal of Medicinal Chemistry 56(21):8656 (2013) PMID 24083807

    The present work deals with the optimization of an inhibitor of PqsD, an enzyme essential for Pseudomonas aeruginosa quorum sensing apparatus. Molecular docking studies, supported by biophysical methods (surface plasmon resonance, isothermal titration calorimetry, saturation transfer difference NMR)...
  8. New 7-methylguanine derivatives targeting the influenza polymerase PB2 cap-binding domain.

    Journal of Medicinal Chemistry 56(21):8915 (2013) PMID 24134208

    The heterotrimeric influenza virus polymerase performs replication and transcription of viral RNA in the nucleus of infected cells. Transcription by "cap-snatching" requires that host-cell pre-mRNAs are bound via their 5' cap to the PB2 subunit. Thus, the PB2 cap-binding site is potentially a good t...
  9. Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an antiparallel folded human telomere sequence.

    Journal of Medicinal Chemistry 56(21):8674 (2013) PMID 24088028 PMCID PMC3835060

    We report DNA binding studies of the dinuclear ruthenium ligand [{Ru(phen)2}2tpphz](4+) in enantiomerically pure forms. As expected from previous studies of related complexes, both isomers bind with similar affinity to B-DNA and have enhanced luminescence. However, when tested against the G-quadrupl...
  10. Synthesis and biological evaluation of direct thrombin inhibitors bearing 4-(piperidin-1-yl)pyridine at the P1 position with potent anticoag...

    Journal of Medicinal Chemistry 56(21):8696 (2013) PMID 24102612

    The design and synthesis of a new class of nonpeptide direct thrombin inhibitors, built on the structure of 1-(pyridin-4-yl)piperidine-4-carboxamide, are described. Starting from a strongly basic 1-amidinopiperidine derivative (6) showing poor thrombin (fIIa) and factor Xa (fXa) inhibition activitie...