Pattern recognition and structure-activity relation studies. Computer-assisted prediction of antitumor activity in structurally diverse drugs in an experimental mouse brain tumor system

1975 ◽  
Vol 18 (6) ◽  
pp. 539-545 ◽  
Author(s):  
K. C. Chu ◽  
R. J. Feldmann ◽  
M. B. Shapiro ◽  
G. F. Hazard ◽  
R. I. Geran
2000 ◽  
Vol 49 (1) ◽  
pp. 23-33 ◽  
Author(s):  
Koichi Yoshikawa ◽  
Koji Kajiwara ◽  
Makoto Ideguchi ◽  
Tetsuya Uchida ◽  
Haruhide Ito

2014 ◽  
Vol 266 (1-2) ◽  
pp. 33-42 ◽  
Author(s):  
Mahua Dey ◽  
Alan L. Chang ◽  
Derek A. Wainwright ◽  
Atique U. Ahmed ◽  
Yu Han ◽  
...  

2020 ◽  
Vol 27 (1) ◽  
pp. 32-41 ◽  
Author(s):  
Subhash C. Basak ◽  
Apurba K. Bhattacharjee

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.


2019 ◽  
Vol 16 (6) ◽  
pp. 462-467
Author(s):  
Songtao Li ◽  
Hongling Zhao ◽  
Zhifeng Yin ◽  
Shuhua Deng ◽  
Yang Gao ◽  
...  

A series of new phenanthrene-based tylophorine derivatives (PBTs) were synthesized in good yield and their structures were characterized by 1H-NMR spectroscopy and ESI MS. In vitro antitumor activity of these compounds against five human carcinoma cell lines, including HCT116 (colorectal), BGC-823 (gastric), HepG-2 (hepatic), Hela (cervical) and H460 (lung) cells, was evaluated by MTT assay. Among these PBTs, compound 6b showed the highest antitumor activities against HCT116 and HepG-2 cell lines with IC50 values of 6.1 and 6.4 μM, respectively, which were comparable to that of adriamycin hydrochloride. The structure-activity relationship of these compounds was also discussed based on the results of their antitumor activity.


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