Abdul Amin, Sk.; Adhikari, Nilanjan; Jha, Tarun; Gayen, Shovanlal published an article in 2016, the title of the article was Exploring structural requirements of unconventional Knoevenagel-type indole derivatives as anticancer agents through comparative QSAR modeling approaches.COA of Formula: C12H7N3 And the article contains the following content:
An indole ring system is considered as a versatile scaffold in the pharmaceutical field. In this article, comparative QSAR modeling (2D-QSAR, 3D-QSAR; kNN-MFA and Co-MSIA) was performed on some Knoevenagel-type cytotoxic indole derivatives to understand the structural requirements for the cytotoxic property of these compounds The 2D-QSAR model was statistically significant and imparted high predictive ability (nTrain = 30; R = 0.917; RA2=0.801; cRp2=0.757; Q2 = 0.722; nTest = 9; Rpred2=0.799). A statistically significant 3D-QSAR kNN-MFA model (both with stepwise forward and simulated annealing model selection method) as well as a 3D-QSAR Co-MSIA model was developed to identify the key chem. features associated with enhancing the cytotoxic activities of these indoles. The results suggest that the presence of bulky group in R position can cause better cytotoxic activities. Consequently, substitution with cyano group at X portion and cyano/ester/keto/sulfonyl features at Y position is favorable for the cytotoxicity. However, hydrophobic features in R’ region are unfavorable for the biol. activity. The chem. and structural features identified from the study may provide important avenues to modulate the structure of these indoles to a desirable biol. end point. The experimental process involved the reaction of 2-((1H-Indol-3-yl)methylene)malononitrile(cas: 75629-62-8).COA of Formula: C12H7N3
The Article related to knoevenagel indole antitumor neoplasm qsar, Pharmacology: Structure-Activity and other aspects.COA of Formula: C12H7N3
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts