scholarly journals Toxic Activity, Molecular Modeling and Docking Simulations of Bacillus thuringiensis Cry11 Toxin Variants Obtained via DNA Shuffling

2018 ◽  
Vol 9 ◽  
Author(s):  
Alvaro Mauricio Florez ◽  
Miguel Orlando Suarez-Barrera ◽  
Gloria M. Morales ◽  
Karen Viviana Rivera ◽  
Sergio Orduz ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Bacillus Thuringiensis ◽  
Dna Shuffling ◽  
Toxic Activity ◽  
Docking Simulations ◽  
Molecular Modeling And Docking

scholarly journals Structure and Ligands Interactions of Citrus Tryptophan Decarboxylase by Molecular Modeling and Docking Simulations

Biomolecules ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 117 ◽  
Author(s):  
Angelo Facchiano ◽  
Domenico Pignone ◽  
Luigi Servillo ◽  
Domenico Castaldo ◽  
Luigi De Masi
Keyword(s):  
Molecular Modeling ◽  
Structural Properties ◽  
Catharanthus Roseus ◽  
In Silico ◽  
Functional Annotation ◽  
Protein Sequences ◽  
Comparative Modeling ◽  
Tryptophan Decarboxylase ◽  
Docking Simulations ◽  
Molecular Modeling And Docking

In a previous work, we in silico annotated protein sequences of Citrus genus plants as putative tryptophan decarboxylase (pTDC). Here, we investigated the structural properties of Citrus pTDCs by using the TDC sequence of Catharanthus roseus as an experimentally annotated reference to carry out comparative modeling and substrate docking analyses. The functional annotation as TDC was verified by combining 3D molecular modeling and docking simulations, evidencing the peculiarities and the structural similarities with C. roseus TDC. Docking with l-tryptophan as a ligand showed specificity of pTDC for this substrate. These combined results confirm our previous in silico annotation of the examined protein sequences of Citrus as TDC and provide support for TDC activity in this plant genus.

Molecular modeling and docking simulations of scorpion toxins and related analogs on human SKCa2 and SKCa3 channels

Peptides ◽  
2005 ◽  
Vol 26 (7) ◽  
pp. 1095-1108 ◽  
Author(s):  
Nicolas Andreotti ◽  
Eric di Luccio ◽  
François Sampieri ◽  
Michel De Waard ◽  
Jean-Marc Sabatier
Keyword(s):  
Molecular Modeling ◽  
Scorpion Toxins ◽  
Docking Simulations ◽  
Molecular Modeling And Docking

Deciphering the GPER/GPR30-agonist and antagonists interactions using molecular modeling studies, molecular dynamics, and docking simulations

2015 ◽  
Vol 33 (10) ◽  
pp. 2161-2172 ◽  
Author(s):  
D. Méndez-Luna ◽  
M. Martínez-Archundia ◽  
Rachid C. Maroun ◽  
G. Ceballos-Reyes ◽  
M.J. Fragoso-Vázquez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Docking Simulations ◽  
Modeling Studies ◽  
Molecular Modeling Studies

Insecticidal Activity of a Cry1Ca toxin of Bacillus thuringiensis Berliner (Firmicutes: Bacillaceae) and Its Synergism with the Cyt1Aa Toxin Against Aedes aegypti (Diptera: Culicidae)

2020 ◽  
Vol 57 (6) ◽  
pp. 1852-1856
Author(s):  
Sebastian E González-Villarreal ◽  
Mónica García-Montelongo ◽  
Jorge E Ibarra
Keyword(s):  
Bacillus Thuringiensis ◽  
Aedes Aegypti ◽  
Synergistic Effect ◽  
Joint Action ◽  
Recombinant Strain ◽  
Crystal Morphology ◽  
Graphical Method ◽  
Toxic Activity ◽  
Lepidopteran Species ◽  
Gene Coding

Abstract The Cry1C protein family of Bacillus thuringiensis form bipyramidal crystals, which are commonly associated with toxic activity against lepidopteran species; however, some members of this family may also be toxic to dipterans. In the present work, the Cry1Ca16 protein, synthesized by the B. thuringiensis LBIT-1217 strain, was analyzed. The gene coding for this protein was amplified, sequenced, and cloned into the pSTAB vector, which was electro-transferred into the acrystalliferous B. thuringiensis 4Q7 strain. The recombinant strain showed the expected bipyramidal crystal morphology, identical to the original LBIT-1217 strain and exhibited toxicity against larvae of Aedes aegypti (Diptera). Pure crystals from the recombinant strain were used in bioassays against Ae. aegypti larvae, estimating an LC50 of 4.61 μg/ml. Further studies on Cry1Ca16 mosquitocidal potential included joint-action tests with the Cyt1Aa protein crystals from B. thuringiensis israelensis. An LC50 using pure Cyt1Aa crystals was estimated at 0.73 μg/ml, whereas an LC50 of 0.61 μg/ml was estimated when both toxins were tested together. Data from these bioassays was analyzed using joint-action tests such as the Tammes-Bakuniak graphical method and the formula proposed by Tabashnik (1992). Both tests clearly showed a synergistic effect between these two toxins.

scholarly journals Interaction of Human Brain Acetylcholinesterase with Cyclophosphamide: A Molecular Modeling and Docking Study

2011 ◽  
Vol 10 (7) ◽  
pp. 845-848 ◽  
Author(s):  
Shazi Shakil ◽  
Rosina Khan ◽  
Shams Tabrez ◽  
Qamre Alam ◽  
Nasimudeen R. Jabir ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Human Brain ◽  
Docking Study ◽  
Molecular Modeling And Docking ◽  
Brain Acetylcholinesterase
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