1258700-75-2Relevant academic research and scientific papers
Synthesis, Cytotoxic Evaluation, and In Silico Studies of 4-Substituted Coumarins
Kaur, Prabhjot,Gill, Rupinder Kaur,Singh, Gagandip,Bariwal, Jitender
, p. 1519 - 1527 (2016/09/23)
Two series of coumarins possessing the aniline- and heterocyclic ring at 4thposition have been synthesized and evaluated for their in vitro cytotoxic activity against MCF-7 cancer cell line in MTT assay. Structure activity relationship (SAR) studies reveal that the electron donor group at position-8 of coumarin played an important role in cytotoxic activity. Compound VIId showed the potent cytotoxic activity followed by compound Xa with IC50= 6.25 and 6.50 μM, respectively. A docking study has also been carried out for the most potent compound to get an insight into molecular interactions with p50 subunit of NF-κB protein.
Screening for in vitro antimycobacterial activity and three-dimensional quantitative structure-activity relationship (3D-QSAR) study of 4-(arylamino)coumarin derivatives
Virsdoia, Vijay,Shaikh, Mushtaque S.,Manvar, Atul,Desai, Bhavik,Parecha, Alpesh,Loriya, Raju,Dholariya, Kinnari,Patel, Gautam,Vora, Vipul,Upadhyay, Kuldip,Denish, Karia,Shah, Anamik,Coutinho, Evans C.
experimental part, p. 412 - 424 (2012/07/28)
The resurgence of tuberculosis and the emergence of multidrug-resistant strains of Mycobacteria necessitate the search for new classes of antimycobacterial agents. We have synthesized a small library of 50 analogues of 4-(arylamino)coumarins with various aromatic amines at the C4-position of the coumarin scaffold. The compounds were evaluated for antimycobacterial activity against Mycobacterium tuberculosis H37Rv with rifampicin as the standard. Of the molecules synthesized, compound 9 was found to be most potent with a minimum inhibitory concentration >6.25 lg/mL for 100% inhibition. In an effort to develop new and more effective molecules in this series, the relationship between structure and activity was investigated by comparative molecular field analysis. Various models were generated using comparative molecular field analysis alone and comparative molecular field analysis plus a hydropathy field (HINT). In all, eight models were generated with atom-fit and field-fit alignment strategies. The comparative molecular field analysis models (Models 3a and 4a) based on field-fit alignment were the best with statistically good correlation coefficients (r2) and cross-validated q2. The values of r2pred for the validation set were 0.469 and 0.516. Based on the comparative molecular field analysis contours, some insights into the structure-activity relationship of the compounds could be gained.
