2D-QSAR, Docking Studies, and In Silico ADMET Prediction of Polyphenolic Acetates as Substrates for Protein Acetyltransferase Function of
Glutamine Synthetase of Mycobacterium tuberculosis
Figure 6
Prediction of drug absorption for various PA considered for anti-mycobacterial activity. Discovery Studio 2.1 (Accelrys, San Diego, CA) ADMET Descriptors, 2D polar surface area (PSA_2D) in for each compound is plotted against their corresponding calculated atom-type partition coefficient (ALogP98). The area encompassed by the ellipse is a prediction of good absorption with no violation of ADMET properties. On the basis of Egan et al. [19] absorption model the 95% and 99% confidence limit ellipses corresponding to the Blood Brain Barrier (BBB) and Intestinal Absorption models are indicated.
