Quantitative Structure-Activity Relationship and Molecular Modeling Studies on a series of constrained (L-)-S-adenosyl-L-homocysteine (SAH) analogues acting as DNA methyltransferase inhibitors.
Author(s): Arshita Jindal, Anjali Sharma and Neeraj Agarwal*
DNA methyltransferases catalyses the transfer of methyl group to DNA. However, in the current study, a series of DNA methyltransferase inhibitors and new compound with better efficacy were predicted. Hence quantitative structure activity relationship (QSAR) studies were done on the series of constrained (L-)-S-adenosyl-L-homocysteine (SAH) analogues acting as DNA methyltransferase inhibitors, and afterwards followed by molecular modelling which gives cross-validated result (r 2 cv) of 0.653 carried out by Leave one out (LOO) method, and predicted (r 2 pred.) is 0.600 with coefficient of correlation of (r) get by the multiple regression analysis is 0.934. Based on the model generated by the quantitative structure-activity relationship (QSAR) series of new compounds have been generated. Then these compounds were docked with the protein and ADME properties of each of the newly proposed c.. Read More»