In-silico activity prediction and docking studies of some 2, 9-disubstituted 8-phenylthio/phenylsulfinyl-9h-purine derivatives as Anti-proliferative agents.

ABSTRACT: In-silico activity prediction was performed to predict new inhibitory activities of 2, 9-disubstituted 8-phenylthio/phenylsulfinyl-9h-purine derivatives as anti-proliferative agents using QSAR technique. The anti-proliferative agents were optimized using Density Functional Theory (DFT) method utilizing the B3LYP/6-31G* level of theory. Genetic Function Algorithm (GFA) was used to build the QSAR models. Out of the models built, the best one was selected and reported because of its fitness statistically with the following assessment parameters: R² _trng = 0.919035, R² _adj = 0.893733, Q² _cv = 0.866475, R² _test = 0.636217, and LOF = 0.215884. The selected model was further subjected to other assessment such

SUBMITTER: Ibrahim MT 

PROVIDER: S-EPMC7002806 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature