Pyrrolo[1,3]benzothiazepine-Based Atypical Antipsychotic Agents. Synthesis, Structure−Activity Relationship, Molecular Modeling, and Biological Studies

2002 ◽  
Vol 45 (2) ◽  
pp. 344-359 ◽  
Author(s):  
Giuseppe Campiani ◽  
Stefania Butini ◽  
Sandra Gemma ◽  
Vito Nacci ◽  
Caterina Fattorusso ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Atypical Antipsychotic ◽  
Antipsychotic Agents ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity ◽  
Biological Studies ◽  
Atypical Antipsychotic Agents

scholarly journals Brown Seaweed Defensive Chemicals: A Structure-activity Relationship Approach for the Marine Environment

2009 ◽  
Vol 4 (2) ◽  
pp. 1934578X0900400 ◽  
Author(s):  
Éverson Miguel Bianco ◽  
Valéria Laneuville Teixeira ◽  
Renato Crespo Pereira ◽  
Alessandra Mendonça Teles de Souza ◽  
Pedro Nucci ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Pathogenic Bacteria ◽  
Brown Seaweed ◽  
Structure Activity Relationship ◽  
Structural Features ◽  
Activity Relationship ◽  
Chemical Structures ◽  
Structure Activity ◽  
Minimum Requirements ◽  
New Perspective

The literature describes several diterpenes from brown seaweeds that act as defensive chemicals against natural enemies, such as competitors, epiphytes, pathogenic bacteria and herbivores. A structure-activity relationship is here presented using a new molecular modeling approach to identify structural and chemical features important to the defensive profile of four structurally related diterpenes (three dolastanes and one seco-dolastane) from Canistrocarpus cervicornis against the feeding process of the omnivorous sea urchin Lytechinus variegatus. Our experimental data revealed the herbivory inhibitory profile (HIE) for three of these evaluated compounds with (4R, 7R, 14S)-4α, 7α-diacetoxy-14-hydroxydolast-1(15),8-diene presenting the highest effect (HIE = 70%). Interestingly, the molecular modeling results infer that this biological activity seems to be related to several different structural features, including HOMO distribution, the molecular structure conformation, and the fulfillment of minimum requirements regarding molecular weight. These results reinforce the hypothesis about the intricate biological mechanism of these molecules due to the complexity of their chemical structures. Our work may help in the understanding of these defensive mechanisms and point to a new perspective of ecological and/or evolutionary evaluation in this area.

Improving the Nicotinic Pharmacophore with a Series of (Isoxazole)methylene-1-azacyclic Compounds:  Synthesis, Structure−Activity Relationship, and Molecular Modeling

1999 ◽  
Vol 42 (24) ◽  
pp. 4970-4980 ◽  
Author(s):  
Janne E. Tønder ◽  
John Bondo Hansen ◽  
Mikael Begtrup ◽  
Ingrid Pettersson ◽  
Karin Rimvall ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity

Structure / Activity Relationship of Carba- and C-Fucopyranosides as Inhibitors of an α 1,6-Fucosyltransferase by Molecular Modeling and Kinetic Studies

2005 ◽  
Vol 2 (3) ◽  
pp. 247-251 ◽  
Author(s):  
Felix Calderon ◽  
Mercedes Carpintero ◽  
Eduardo Garcia-Junceda ◽  
Alfonso Fernandez-Mayoralas ◽  
Agatha Bastida
Keyword(s):  
Molecular Modeling ◽  
Kinetic Studies ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity ◽  
Relationship Of

Molecular Modeling: Origin, Fundamental Concepts and Applications Using Structure-Activity Relationship and Quantitative Structure-Activity Relationship

2014 ◽  
Vol 2 (2) ◽  
pp. 91-115 ◽  
Author(s):  
Cleydson Breno Rodrigues dos Santos ◽  
Cleison Carvalho Lobato ◽  
Marcos Alexandre Costa de Sousa ◽  
Williams Jorge da Cruz Macêdo ◽  
José Carlos Tavares Carvalho
Keyword(s):  
Molecular Modeling ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Structure Activity
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