Molecular modeling and snake venom phospholipase A 2 inhibition by phenolic compounds: Structure–activity relationship

2016 ◽  
Vol 114 ◽  
pp. 209-219 ◽  
Author(s):  
Md. Iqbal Alam ◽  
Mohammed A. Alam ◽  
Ozair Alam ◽  
Amit Nargotra ◽  
Subhash Chandra Taneja ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Phenolic Compounds ◽  
Snake Venom ◽  
Structure Activity Relationship ◽  
Phospholipase A ◽  
Activity Relationship ◽  
Structure Activity ◽  
Snake Venom Phospholipase ◽  
Phospholipase A 2

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.

scholarly journals Structure–Activity Relationship Studies of α-Ketoamides as Inhibitors of the Phospholipase A and Acyltransferase Enzyme Family

2020 ◽  
Vol 63 (17) ◽  
pp. 9340-9359
Author(s):  
Juan Zhou ◽  
Elliot D. Mock ◽  
Karol Al Ayed ◽  
Xinyu Di ◽  
Vasudev Kantae ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Phospholipase A ◽  
Activity Relationship ◽  
Structure Activity ◽  
Enzyme Family

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
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