Nannochloropsis gaditana as a Source of Novel Antitumor Compounds

Author(s):  
Carrasco-Reinado, Rafael ◽  
Escobar-Niño, Almudena ◽  
Fernández-Acero, Francisco Javier
2019 ◽  
Vol 19 (13) ◽  
pp. 1121-1128 ◽  
Author(s):  
Gulcin Tugcu ◽  
Hande Sipahi ◽  
Ahmet Aydin

Background: The discovery of novel potent molecules for both cancer prevention and treatment has been continuing over the past decade. In recent years, identification of new, potent, and safe anticancer agents through drug repurposing has been regarded as an expeditious alternative to traditional drug development. The cyclooxygenase-2 is known to be over-expressed in several types of human cancer. For this reason cyclooxygenase-2 inhibition may be useful tool for cancer chemotherapy. Objective: The first aim of the study was to develop a validated linear model to predict antitumor activity. Subsequently, applicability of the model for repurposing these cyclooxygenase-2 inhibitors as antitumor compounds to abridge drug development process. Method: We performed a quantitative structure-toxicity relationship (QSTR) study on a set of coumarin derivatives using a large set of molecular descriptors. A linear model predicting growth inhibition on leukemia CCRF cell lines was developed and consequently validated internally and externally. Accordingly, the model was applied on a set of 143 cyclooxygenase-2 inhibitor coumarin derivatives to explore their antitumor activity. Results: The results indicated that the developed QSAR model would be useful for estimating inhibitory activity of coumarin derivatives on leukemia cell lines. Electronegativity was found to be a prominent property of the molecules in describing antitumor activity. The applicability domain of the developed model highlighted the potential antitumor compounds. Conclusion: The promising results revealed that applied integrated in silico approach for repurposing by combining both the biological activity similarity and the molecular similarity via the computational method could be efficiently used to screen potential antitumor compounds among cyclooxygenase-2 inhibitors.


Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1521
Author(s):  
Micael Rodrigues Cunha ◽  
Maurício Temotheo Tavares ◽  
Thais Batista Fernandes ◽  
Roberto Parise-Filho

Piper, Capsicum, and Pimenta are the main genera of peppers consumed worldwide. The traditional use of peppers by either ancient civilizations or modern societies has raised interest in their biological applications, including cytotoxic and antiproliferative effects. Cellular responses upon treatment with isolated pepper-derived compounds involve mechanisms of cell death, especially through proapoptotic stimuli in tumorigenic cells. In this review, we highlight naturally occurring secondary metabolites of peppers with cytotoxic effects on cancer cell lines. Available mechanisms of cell death, as well as the development of analogues, are also discussed.


1996 ◽  
Vol 88 ◽  
pp. 104 ◽  
Author(s):  
Csilla Pàska ◽  
Maria Carrara ◽  
Gabriella Innocenti ◽  
Lorenzo Cima ◽  
Miklòs Làszlò

ChemInform ◽  
2012 ◽  
Vol 43 (29) ◽  
pp. no-no
Author(s):  
Wei Wu ◽  
Xiu-Li Bi ◽  
Jia-Qing Cao ◽  
Kai-Qing Zhang ◽  
Yu-Qing Zhao

2019 ◽  
Vol 133 ◽  
pp. 725-730 ◽  
Author(s):  
A. Cancela ◽  
L. Pérez ◽  
A. Febrero ◽  
A. Sánchez ◽  
J.L. Salgueiro ◽  
...  

2018 ◽  
Vol 36 (1) ◽  
pp. 71-76 ◽  
Author(s):  
Ja Hyun Lee ◽  
Hee Uk Lee ◽  
Ju Hun Lee ◽  
Soo Kweon Lee ◽  
Hah Young Yoo ◽  
...  

2017 ◽  
Vol 239 ◽  
pp. 204-210 ◽  
Author(s):  
C. Safi ◽  
L. Cabas Rodriguez ◽  
W.J. Mulder ◽  
N. Engelen-Smit ◽  
W. Spekking ◽  
...  

2000 ◽  
Vol 47 (1) ◽  
pp. 65-78 ◽  
Author(s):  
J Mazerski ◽  
K Muchewicz

Imidazoacridinones (IAs) are a new group of highly active antitumor compounds. The intercalation of the IA molecule into DNA is the preliminary step in the mode of action of these compounds. There are no experimental data about the structure of an intercalation complex formed by imidazoacridinones. Therefore the design of new potentially better compounds of this group should employ the molecular modelling techniques. The results of molecular dynamics simulations performed for four IA analogues are presented. Each of the compounds was studied in two systems: i) in water, and ii) in the intercalation complex with dodecamer duplex d(GCGCGCGCGCGC)2. Significant differences in the conformation of the side chain in the two environments were observed for all studied IAs. These changes were induced by electrostatic as well as van der Waals interactions between the intercalator and DNA. Moreover, the results showed that the geometry of the intercalation complex depends on: i) the chemical constitution of the side chain, and ii) the substituent in position 8 of the ring system.


1999 ◽  
Author(s):  
Bogdan Solaja ◽  
Dejan Opsenica ◽  
Gabriela Pocsfalvi ◽  
Zorica Juranic

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