MOSTI , Luisa

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Cyclic nucleotide phosphodiesterases (PDEs) comprise a complex group of enzymes; five major PDE families or classes with distinctive properties have been identified. Among these a great deal of interest has recently been focused on the so called cGMP-inhibited low Km cAMP phosphodiesterase (cGI PDE) or PDE III. A number of positive inotropic...

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Cyclic nucleotide phosphodiesterases (PDEs) catalyse the hydrolysis of the second messengers adenosine-3,5-cyclic phosphate cAMP and cGMP. At least 11 different PDE types have been described: each of these groups a number of subtypes and splice variants. The PDE types differ in their amino acid sequence, substrate specificity,...

Forty-two molecules, thirty-eight milrinone analogues, two lead compounds, amrinone and milrinone, and two commercial products have been studied using chemometrical techniques applied to thirty theoretical descriptors and two biological activities (each one at three different concentrations). PLS Regression was applied both in the usual form...

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Novel classes of cannabinoid 2 receptor (CB2) agonists based on 1,2,3,4-tetrahydropyrrolo[3,4-b]indole and benzimidazole scaffolds have shown high binding affinity toward CB2 receptor and good selectivity over cannabinoid 1 receptor (CB1). A computational study of comparative molecular fields analysis (CoMFA) and comparative molecular...

In PUVA (Psoralen plus UVA) chemotherapy 8-methoxypsoralen is the most widely used compound, although its efficacy is endowedwith undesired side effects. In order to have an evident anti-proliferative activity with a reduced phototoxicity, many linear and angular derivatives have been synthesised. In this paper we describe a QSAR study in...

Novel classes of CB2 agonists based on 4-oxo- 1,4-dihydroquinoline and 4-oxo-1,4-dihydro-1,5-, -1,6- and -1,8-naphthyridine scaffolds have shown high binding affinity toward CB2 receptor and good selectivity over CB1. A computational study of comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis...

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Recently a new class of molecular descriptors has been proposed and used in QSAR with simulated data and with regression performed by neural networks. In the present paper these descriptors (Zups, from the name of their author, Juri Zupan) have been slightly modified and then applied to a real data set with the aim of studying the...

Acylthiocarbamates (ATCs) have been identified as a class of potent non-nucleoside HIV-1 reverse transcriptase (RT) inhibitors. A computational strategy based on molecular docking studies followed by comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) was used to identify the...

Thiocarbamates (TCs) have been recently identified as a new class of potent non-nucleoside HIV-1 Reverse Transcriptase (RT) inhibitors. A computational strategy based on molecular docking studies, followed by CoMFA and CoMSIA analyses, has been used to elucidate the atomic details of the RT/TC interactions and to identify the most important...

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Symmetric formimidoester disulfides (DSs) have recently been identified as a new class of potent nonnucleoside HIV-1 reverse transcriptase (RT) inhibitors. Given that three geometric isomers for DSs are possible, a computational strategy based on molecular docking studies, followed by comparative molecular fields analysis (CoMFA) and...