scholarly journals QSAR Analysis of Rocaglamide Derivatives Cytotoxic Activities Using LFER Hansch Model

2010 ◽  
Vol 1 (2) ◽  
pp. 129
Author(s):  
Firdayani Firdayani ◽  
Susi Kusumaningrum ◽  
Doddy Irawan Setyo Utomo ◽  
Agung Eru Wibowo ◽  
Chaidir Chaidir
Keyword(s):  
Cancer Cells ◽  
Quantitative Structure Activity Relationship ◽  
Therapeutic Agents ◽  
Log P ◽  
Cytotoxic Activities ◽  
Qsar Analysis ◽  
Qsar Studies ◽  
Linear Free Energy ◽  
Naturally Occurring ◽  
Structure Activity

Rocaglamide derivatives are the compounds which have featuring cyclopenta[b]tetra-hydrobenzofuran skeleton. Until now it includes more than 50 naturally occurring derivatives. They were chosen to be interesting candidates for possible therapeutic agents primarily in the field of cancer chemotherapy due to their cytotoxic activities data against various cancer cells. A quantitative structure activity relationship (QSAR) studies were done to investigate physicochemical properties of molecule which contribute to their activities. Series of rocaglamide derivatives have been used and analyzed using linear free energy regression Hansch model for their cytotoxic activities against MONO-MAC-6 leukemia cells, RAJI lymphoma cells and MEL-JUSO melanoma cells. Results showed that the best QSAR equations were revealed involving C Log P and CMR parameters with nonlinear regression relationships in cytotoxic activities of rocaglamide derivatives against cancer cells above. Keywords: QSAR, Rocaglamide, LFER Hansch

scholarly journals Terpenes: Natural Products for Controlling Insects of Importance to Human Health—A Structure-Activity Relationship Study

2016 ◽  
Vol 2016 ◽  
pp. 1-17 ◽  
Author(s):  
José S. Dambolena ◽  
María P. Zunino ◽  
Jimena M. Herrera ◽  
Romina P. Pizzolitto ◽  
Vanessa A. Areco ◽  
...  
Keyword(s):  
Natural Products ◽  
Human Health ◽  
Insecticidal Activity ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Qsar Analysis ◽  
Qsar Studies ◽  
Development Of Resistance ◽  
Structure Activity

Many insects affect food production and human health, and in an attempt to control these insects the use of synthetic insecticides has become widespread. However, this has resulted in the development of resistance in these organisms, human diseases, contamination of food, and pollution of the environment. Plants natural products and essential oil components such as terpenes and phenylpropenes have been shown to have a significant potential for insect control. However, the molecular properties related to their insecticidal activity are not well understood. The purpose of this review is to provide an overview of the toxicity of terpene compounds against three insects of importance to human health: lice, cockroaches, and Triatominae bugs and to evaluate which molecular descriptors are important in the bioactivity of terpenes. For the insects studied, quantitative structure-activity relationship (QSAR) studies were performed in order to predict the insecticidal activity of terpene compounds. The obtained QSAR models indicated that the activity of these compounds depends on their ability to reach the targets and to interact with them. The QSAR analysis can be used to predict the bioactivities of other structurally related molecules. Our findings may provide an important contribution in the search for new compounds with insecticidal activity.

Computational Approaches for the Design of Mosquito Repellent Chemicals

2020 ◽  
Vol 27 (1) ◽  
pp. 32-41 ◽  
Author(s):  
Subhash C. Basak ◽  
Apurba K. Bhattacharjee
Keyword(s):  
Computational Design ◽  
Quantitative Structure Activity Relationship ◽  
Computer Assisted ◽  
Quantitative Structure ◽  
Mosquito Repellent ◽  
Computational Approaches ◽  
Qsar Studies ◽  
Computer Assisted Design ◽  
Structure Activity ◽  
Mosquito Repellents

Background: In view of many current mosquito-borne diseases there is a need for the design of novel repellents. Objective: The objective of this article is to review the results of the researches carried out by the authors in the computer-assisted design of novel mosquito repellents. Methods: Two methods in the computational design of repellents have been discussed: a) Quantitative Structure Activity Relationship (QSAR) studies from a set of repellents structurally related to DEET using computed mathematical descriptors, and b) Pharmacophore based modeling for design and discovery of novel repellent compounds including virtual screening of compound databases and synthesis of novel analogues. Results: Effective QSARs could be developed using mathematical structural descriptors. The pharmacophore based method is an effective tool for the discovery of new repellent molecules. Conclusion: Results reviewed in this article show that both QSAR and pharmacophore based methods can be used to design novel repellent molecules.

scholarly journals Quantitative Structure Activity Relationship (QSAR) Based on Electronic Descriptors and Docking Studies of Quinazoline Derivatives for Anticancer Activity

2018 ◽  
Vol 34 (5) ◽  
pp. 2361-2369
Author(s):  
Herlina Rasyid ◽  
Bambang Purwono ◽  
Ria Armunanto
Keyword(s):  
External Validation ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Qsar Analysis ◽  
Structure Activity ◽  
B3lyp Method ◽  
Quinazoline Derivatives

Quantitative structure-activity relationship (QSAR) based on electronic descriptors had been conducted on 2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline analogues as anticancer using DFT/B3LYP method. The best QSAR equation described as follow: Log IC50 = -11.688 + (-35.522×qC6) + (-21.055×qC10) + (-85.682×qC12) + (-32.997×qO22) + (-85.129 EHOMO) + (19.724×ELUMO). Statistical value of R2 = 0.8732, rm2 = 0.7935, r2-r02/r2 = 0.0118, PRESS = 1.5727 and Fcalc/Ftable = 2.4067 used as external validation. Atomic net charge showed as the most important descriptor to predict activity and design new molecule. Following QSAR analysis, Lipinski rules was applied to filter the design compound due to physicochemical properties and resulted that all filtered compounds did not violate the rules. Docking analysis was conducted to determine interaction between proposed compounds and EGFR protein. Critical hydrogen bond was found in Met769 residue suggesting that proposed compounds could be used to inhibit EGFR protein.

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