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1.
Int J Mol Sci ; 15(11): 19662-81, 2014 Oct 28.
Artigo em Inglês | MEDLINE | ID: mdl-25353181

RESUMO

In a previous article the theory of frame transformation relation between Body Oriented Angular (BOA) states and Lab Weakly Coupled states (LWC) was developed to investigate simple rotor-rotor interactions. By analyzing the quantum spectrum for two coupled diatomic molecules and comparing it with spectrum and probability distribution of simple models, evidence was found that, as we move from a LWC state to a strongly coupled state, a single rotor emerges in the strong limit. In the low coupling, the spectrum was quadratic which indicates the degree of floppiness in the rotor-rotor system. However in the high coupling behavior it was found that the spectrum was linear which corresponds to a rotor deep in a well.


Assuntos
Modelos Teóricos , Algoritmos
2.
Int J Mol Sci ; 14(1): 714-806, 2013 Jan 04.
Artigo em Inglês | MEDLINE | ID: mdl-23344041

RESUMO

Spectra of high-symmetry molecules contain fine and superfine level cluster structure related to J-tunneling between hills and valleys on rovibronic energy surfaces (RES). Such graphic visualizations help disentangle multi-level dynamics, selection rules, and state mixing effects including widespread violation of nuclear spin symmetry species. A review of RES analysis compares it to that of potential energy surfaces (PES) used in Born-Oppenheimer approximations. Both take advantage of adiabatic coupling in order to visualize Hamiltonian eigensolutions. RES of symmetric and D(2) asymmetric top rank-2-tensor Hamiltonians are compared with O(h) spherical top rank-4-tensor fine-structure clusters of 6-fold and 8-fold tunneling multiplets. Then extreme 12-fold and 24-fold multiplets are analyzed by RES plots of higher rank tensor Hamiltonians. Such extreme clustering is rare in fundamental bands but prevalent in hot bands, and analysis of its superfine structure requires more efficient labeling and a more powerful group theory. This is introduced using elementary examples involving two groups of order-6 (C(6) and D(3)~C(3v)), then applied to families of O(h) clusters in SF(6) spectra and to extreme clusters.


Assuntos
Algoritmos , Modelos Químicos , Modelos Moleculares , Teoria Quântica , Simulação por Computador , Cinética
3.
Bioorg Med Chem Lett ; 20(16): 4932-5, 2010 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-20620058

RESUMO

A series of aminomethylpyrazoles were prepared and evaluated using cell-based Smoothened beta-lactamase reporter assay and Smoothened binding assay. Potent Smoothened antagonists 10k and 10l were found to inhibit hair growth in vivo in the C3H/HeN mouse hair growth model. The more selective compound 10l was tested negative in the 3T3 NRU assay, indicating a low risk for causing photo-irritation and was efficacious using the C3H/HeN mouse hair growth model although it was slightly less efficacious than that of the reference compound eflornithine (7).


Assuntos
Azetidinas/química , Cabelo/efeitos dos fármacos , Pirazóis/química , Animais , Azetidinas/síntese química , Azetidinas/farmacologia , Eflornitina/farmacologia , Cabelo/crescimento & desenvolvimento , Camundongos , Camundongos Knockout , Pirazóis/síntese química , Pirazóis/farmacologia , Relação Estrutura-Atividade
4.
J Med Chem ; 51(21): 7010-4, 2008 Nov 13.
Artigo em Inglês | MEDLINE | ID: mdl-18921992

RESUMO

4-((1 R,2 R)-2-Hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile [PF-0998425, (-)- 6a] is a novel, nonsteroidal androgen receptor antagonist for sebum control and treatment of androgenetic alopecia. It is potent, selective, and active in vivo. The compound is rapidly metabolized systemically, thereby reducing the risk of unwanted systemic side effects due to its primary pharmacology. (-)- 6a was tested negative in the 3T3 NRU assay, validating our rationale that reduction of conjugation might reduce potential phototoxicity.


Assuntos
Antagonistas de Receptores de Andrógenos , Cicloexanóis/síntese química , Cicloexanóis/farmacologia , Nitrilas/síntese química , Nitrilas/farmacologia , Fármacos Fotossensibilizantes/síntese química , Fármacos Fotossensibilizantes/farmacologia , Pele , Cristalografia por Raios X , Cicloexanóis/química , Desenho de Fármacos , Ligantes , Modelos Moleculares , Estrutura Molecular , Nitrilas/química , Fármacos Fotossensibilizantes/química , Receptores Androgênicos/química , Receptores Androgênicos/metabolismo , Pele/efeitos dos fármacos , Pele/metabolismo , Esteroides/química , Relação Estrutura-Atividade
5.
J Chem Phys ; 121(19): 9297-312, 2004 Nov 15.
Artigo em Inglês | MEDLINE | ID: mdl-15538850

RESUMO

The theory of frame transformation relation connecting body oriented angular momentum states and lab weakly coupled momentum states have been extended from rotor-electron to rotor-dimer systems. Coupling schemes are analyzed for weak and strong cases of correlation between lab and two different rotor body frames. It is shown that the frame transformation relation is a purely quantum effect at low angular momentum but an approach to a classical limit for high J. Symmetry analysis of frame transformation is compared to eigensolutions of model coupling Hamiltonian.

6.
Bioorg Med Chem Lett ; 14(3): 809-12, 2004 Feb 09.
Artigo em Inglês | MEDLINE | ID: mdl-14741295

RESUMO

A series of sulfonamides (1) has been prepared as inhibitors of interleukin-1beta converting enzyme (ICE), also known as caspase 1. These compounds were designed to improve potency by rigidifying the enzyme bound molecule through an intramolecular hydrogen bond. An X-ray crystal structure of a representative member of this series bound to the active site of ICE, confirms the presence of the hydrogen bonding interaction.


Assuntos
Inibidores de Caspase , Desenho de Fármacos , Serpinas/síntese química , Serpinas/farmacologia , Sulfonamidas/síntese química , Sulfonamidas/farmacologia , Proteínas Virais , Sítios de Ligação , Caspase 1/metabolismo , Cristalografia por Raios X , Humanos , Ligação de Hidrogênio , Modelos Moleculares , Conformação Molecular , Estrutura Molecular , Relação Estrutura-Atividade
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