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

Quantitative Structure‐activity Relationship (QSAR) Models for Docking Score Correction

In order to improve docking score correction, we developed several structure-based quantitative structure activity relationship (QSAR) models by protein-drug docking simulations and applied these models to public affinity data. The prediction models used descriptor-based regression, and the compound descriptor was a set of docking scores against multiple (∼600) proteins including nontargets. Th...

Biological activity, quantitative structure–activity relationship analysis, and molecular docking of xanthone derivatives as anticancer drugs

Background Xanthone derivatives have a wide range of pharmacological activities, such as those involving antibacterial, antiviral, antimalarial, anthelmintic, anti-inflammatory, antiprotozoal, and anticancer properties. Among these, we investigated the anticancer properties of xanthone. This research aimed to analyze the biological activity of ten novel xanthone derivatives, to investigate the ...

quantitative structure activity relationship and docking studies on imidazole derivatives as p-glycoprotein inhibitors

QSAR and docking studies on xanthone derivatives for anticancer activity targeting DNA topoisomerase IIα

Due to the high mortality rate in India, the identification of novel molecules is important in the development of novel and potent anticancer drugs. Xanthones are natural constituents of plants in the families Bonnetiaceae and Clusiaceae, and comprise oxygenated heterocycles with a variety of biological activities along with an anticancer effect. To explore the anticancer compounds from xanthon...

Quantitative structure--activity relationship (QSAR) studies of mutagens and carcinogens.

Come with us to read a new book that is coming recently. Yeah, this is a new coming book that many people really want to read will you be one of them? Of course, you should be. It will not make you feel so hard to enjoy your life. Even some people think that reading is a hard to do, you must be sure that you can do it. Hard will be felt when you have no ideas about what kind of book to read. Or...