Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects

2007 ◽  
Vol 819 (1-3) ◽  
pp. 109-120 ◽  
Author(s):  
Cercis Morera-Boado ◽  
Esther Alonso-Becerra ◽  
Luis A. Montero-Cabrera ◽  
Raul González-Jonte
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Structure Calculation ◽  
Electron Exchange ◽  
Exchange Effects ◽  
Natural Brassinosteroids

scholarly journals Interaction mechanism of aloe-emodin with trypsin: molecular structure–affinity relationship and effect on biological activities

RSC Advances ◽  
2020 ◽  
Vol 10 (35) ◽  
pp. 20862-20871
Author(s):  
Guoyan Ren ◽  
He Sun ◽  
Gen Li ◽  
Jinling Fan ◽  
Lin Du ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Biological Activities ◽  
Interaction Mechanism ◽  
Mechanism Of Interaction ◽  
Development And Utilization ◽  
Aloe Emodin

The mechanism of interaction between AE and trypsin was studied firstly. The biological activity of both decreased after the interaction. These results provide a basis for the development and utilization of AE.

scholarly journals The Retinal Specific CD147 Ig0 Domain: From Molecular Structure to Biological Activity

2011 ◽  
Vol 411 (1) ◽  
pp. 68-82 ◽  
Author(s):  
Jasmina S. Redzic ◽  
Geoffrey S. Armstrong ◽  
Nancy G. Isern ◽  
David N.M. Jones ◽  
Jeffrey S. Kieft ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Biological Activity

Biological Activity, Physical Properties, and Toxicity

2021 ◽  
Vol 6 (3) ◽  
pp. 25-34
Author(s):  
Ranita Pal ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Molecular Biology ◽  
Drug Design ◽  
Physical Properties ◽  
Quantitative Structure Activity Relationship ◽  
Molecular Properties ◽  
Quantitative Structure ◽  
Qsar Analysis ◽  
Structure Activity

In the current pandemic-stricken world, quantitative structure-activity relationship (QSAR) analysis has become a necessity in the domain of molecular biology and drug design, realizing that it helps estimate properties and activities of a compound, without actually having to spend time and resources to synthesize it in the laboratory. Correlating the molecular structure of a compound with its activity depends on the choice of the descriptors, which becomes a difficult and confusing task when we have so many to choose from. In this mini-review, the authors delineate the importance of very simple and easy to compute descriptors in estimating various molecular properties/toxicity.

MOLECULAR STRUCTURE AND BIOLOGICAL ACTIVITY OF BENZODIAZEPINES: MEDAZEPAM

Abstracts ◽  
1978 ◽  
pp. 186
Author(s):  
P.A. Borea ◽  
G. Gilli ◽  
V. Bertolasi ◽  
M. Sacerdoti
Keyword(s):  
Molecular Structure ◽  
Biological Activity

scholarly journals Tuning the Anti(myco)bacterial Activity of 3-Hydroxy-4-pyridinone Chelators through Fluorophores

2018 ◽  
Vol 11 (4) ◽  
pp. 110 ◽  
Author(s):  
Maria Rangel ◽  
Tânia Moniz ◽  
André Silva ◽  
Andreia Leite
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Rhodamine B ◽  
Bacterial Resistance ◽  
Bacterial Activity ◽  
Membrane Permeation ◽  
Therapeutic Approaches ◽  
Biofilm Production ◽  
Critical Account ◽  
Permeation Properties

Controlling the sources of Fe available to pathogens is one of the possible strategies that can be successfully used by novel antibacterial drugs. We focused our interest on the design of chelators to address Mycobacterium avium infections. Taking into account the molecular structure of mycobacterial siderophores and considering that new chelators must be able to compete for Fe(III), we selected ligands of the 3-hydroxy-4-pyridinone class to achieve our purpose. After choosing the type of chelating unit it was also our objective to design chelators that could be monitored inside the cell and for that reason we designed chelators that could be functionalized with fluorophores. We didn’t realize at the time that the incorporation a fluorophore, to allow spectroscopic detection, would be so relevant for the antimycobacterial effect or to determine the affinity of the chelators towards biological membranes. From a biophysical perspective, this is a fascinating illustration of the fact that functionalization of a molecule with a particular label may lead to a change in its membrane permeation properties and result in a dramatic change in biological activity. For that reason we believe it is interesting to give a critical account of our entire work in this area and justify the statement “to label means to change”. New perspectives regarding combined therapeutic approaches and the use of rhodamine B conjugates to target closely related problems such as bacterial resistance and biofilm production are also discussed.

Sign in / Sign up

Export Citation Format

Share Document