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Article
Open AccessProtein and RNA dynamical fingerprinting
Protein structural vibrations impact biology by steering the structure to functional intermediate states; enhancing tunneling events; and optimizing energy transfer. Strong water absorption and a broad continu...
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Article
Small Molecule Hormone or Hormone-Like Ligands of Integrin αVβ3: Implications for Cancer Cell Behavior
Integrins are heterodimeric structural components of the plasma membrane whose ligands include a large number of extracellular matrix (ECM) proteins. The ligands contain Arg–Gly–Asp (RGD) sequences that enable...
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Chapter
Mechanisms of Molecular Recognition: Structural Characteristics of Transthyretin Ligand Interactions
Transthyretin (TTR) is a homotetrameric serum protein responsible for the transport through the general circulation of thyroid hormones and their metabolites, and also binds retinol-binding protein (RBP) that ...
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Chapter
Structure-Based Modeling of Reversed N9-C10 Bridge Antifols with Human, PC and TG DHFR
Antifolates have been shown effective against dihydrofolate reductase (DHFR) from Pneumocystis carinii (pc) and Toxoplasma gondii (tg) which are targets for drug design studies. Activity data for a series of pyri...
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Article
Crystal structure of the meta hydroxyl phenyl analog of α(+)-prodine
The meta hydroxyphenyl analog of α-prodine (1,3-dimethyl-(4-meta-hydroxy phenyl)-4-propionyloxypiperidine) free base crystallizes in the orthorhombic space group P212121. The relative configuration of the compoun...
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Article
Conformational Analysis of Methylphenidate and Its Structural Relationship to Other Dopamine Reuptake Blockers Such as CFT
Purpose. This work was performed 1) to determine the conformational preferences of the threo and erythro isomers of the dopamine reuptake blocker methylphenidate, 2) to determine the crystal conformation of the
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Article
Crystal and molecular structure of an inclusion compound formed between 2′,6′-dimethoxyflavone and perchloric acid. Comparative study with other acid solvates
Crystal determination of a complex between 2′,6′-dimethoxyflavone and perchloric acid revealed that the inclusion compound contains a water of crystallization that participates in hydrogen bonds connecting the...
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Chapter
Conformational Analysis of Human Dihydrofolate Reductase Inhibitor Complexes: Crystal Structure Determination of Wild Type and F31 Mutant Binary and Ternary Inhibitor Complexes
Since dihydrofolate reductase (DHFR) is responsible for maintaining intracellular folate pools in their biochemically active reduced state, its inhibition has been the target of continuing antifolate developme...
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Article
Conformational analysis of flavonoids: Crystal and molecular structure of 3′,5′-dibromo-3-methyl-6,4′-dihydroxyflavone (1:2) triphenylphosphine oxide complex
Crystal structure determination and AM1 molecular orbital calculations were performed on the flavone, 3′,5′ — dibromo — 3 — methyl — 6,4′ — dihydroxyflavone (EMD21388), crystallized as a (1:2) triphenylphosphi...
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Article
Heteroarotinoids: Crystal and molecular structure analysis of the methyl (Z)- and methyl (E) -4-[2-(4,4-Dimethylchroman-6-yl)-1-Propenyl]benzoate
Crystal structure determinations and MM2P molecular mechanics force-field and AM1 molecular orbital calculations were performed on methyl(E)- and methyl(Z)-4-[2-(4,4-dimethylchroman-6-yl)-1-pro-penyl]-benzoate (1...
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Article
Butaclamol: Absolute configuration, crystal and molecular conformation
(−)-Butaclamol HCl, C25H31ONCl, crystallizes in the monoclinic space group P21 with cell dimensionsa=12.842(2),b=7.741(1),c=11.667(2)Å andβ=106.54(2)°,z=2. Refinement of nonhydrogen atoms with anisotropic thermal...
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Article
Crystal structure of two lipophilic antifolates: 2,4-diamino-5-(n-hexyl)-6-methylpyrimidine and 2,4-diamino-5-(n-heptyl)-6-methylpyrimidine ethanesulfonate
The 5-hexyl (I) and the 5-heptyl (II) analogs of 2,4-diamino-6-methylpyrimidine both crystallize in the space groupP21/c withZ=4. Unit cell parameters of I are C11H20N4·H2O,a=17.204(3),b=4.609(9),c=16.765(2)Å,β= ...
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Chapter
Design of Active Site-Directed Iodothyronine Deiodinase Ligands Using TBPA as a Binding Site Model
Rat liver microsomal type I iodothyronine deiodinase (ITH-D) accounts for the major part of the production of thyromimetically active L-T3 from L-T4 in euthyroid conditions. Therefore, structure-activity-relation...
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Chapter
Thyroid Hormone Structure-Activity Relationships: An Unusual Conformation for 3, 5, 3’-Triiodothyropropionic Acid
Although the major metabolic reactions affecting the thyroid hormone alanine side chain are deamination and decarboxylation, there is a paucity of data concerning the physiological function of these reaction p...
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Article
The molecular conformation of clonidine hydrochloride, an α-adrenergic agonist
The molecular conformation of the antihypertensive drug clonidine hydrochloride [2-(2,6-dichlorophenylimino)-2-imidazole HCl] has been shown by crystallographic studies to have a nearly perpendicular arrangeme...
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Article
Conformations of highly hindered aryl ethers XXVI. Structural analysis by X-ray diffraction of 2,4-dinitronaphthyl-2′,6′-dimethylphenyl ether
The crystal structure of 2,4-dinitronaphthyl-2′,6′-dimethylphenyl ether, C18H14N2O5, has been determined by three-dimensional x-ray methods, as part of a study of hindered aryl ethers. The crystals are monoclinic...
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Article
NMR-Studies of triiodothyropropionic acid in ethanol-HCl
