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Atypical Muscarinic Allosteric Modulation: Cooperativity between Modulators and Their Atypical Binding Topology in Muscarinic M2 and M2/M5 Chimeric Receptors
The binding and function of muscarinic acetylcholine receptors can be modulated allosterically. Some allosteric muscarinic ligands are “atypical”, having steep concentration-effect curves and notExpand
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  • Open Access
Design, synthesis, structure-activity relationships, and molecular modeling studies of 2,3-diaryl-1,3-thiazolidin-4-ones as potent anti-HIV agents.
Starting from 1H,3H-thiazolo[3,4-a]benzimidazoles (TBZs), we performed the design, synthesis, and the structure−activity relationship studies of a series of 2,3-diaryl-1,3-thiazolidin-4-ones. SomeExpand
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Construction of a model of the Candida albicans lanosterol 14-alpha-demethylase active site using the homology modelling technique.
On the basis of all hitherto known P450 X-ray structures and applying standard homology modelling procedures a three-dimensional model of the lanosterol-14 alpha-demethylase active site wasExpand
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Molecular dynamics simulations of stratum corneum lipid models: fatty acids and cholesterol.
We report the results of an investigation on stratum corneum lipids, which present the main barrier of the skin. Molecular dynamics simulations, thermal analysis and FTIR measurements were applied.Expand
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  • Open Access
Construction of a Detailed Serotoninergic 5‐HT2a Receptor Model
We have been able to show that the most important 5‐HT2a antagonists and agonists, belonging to chemically diverse classes can be fitted accurately into a common pharmacophoric pattern. In this paperExpand
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Relaxant activity in rat aorta and trachea, conversion to a muscarinic receptor antagonist and structure-activity relationships of new K(ATP) activating 6-varied benzopyrans.
To characterize ATP-sensitive channels (K(ATP) channels) benzopyrans with different substituents at position 6 were synthesized as new K(ATP)-activators. Their relaxant potencies were determined inExpand
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Investigations on inhibitors of human 17 alpha-hydroxylase-17,20-lyase and their interactions with the enzyme. Molecular modelling of 17 alpha-hydroxylase-17,20-lyase, Part II.
New methods in treatment of hormone-dependent diseases like prostate or breast cancer have become a major subject in medical and pharmaceutical research. Because of the direct correlation of cancerExpand
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Conformational analysis and receptor modelling of m1 and m2 selective antagonists.
On the basis of an elaborate conformational analysis of m1- and m2-selective antagonists a respective pharmacophore was deduced. This then was introduced into models of the two muscarinic receptorExpand
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A theoretical approach to structure-activity relationships of chloramphenicol and congeners.
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