QSAR and Pharmacophore Modeling of Nitrogen Heterocycles as Potent Human N-Myristoyltransferase (Hs-NMT) Inhibitors.

ABSTRACT: N-myristoyltransferase (NMT) is an important eukaryotic monomeric enzyme which has emerged as an attractive target for developing a drug for cancer, leishmaniasis, ischemia-reperfusion injury, malaria, inflammation, etc. In the present work, statistically robust machine leaning models (QSAR (Quantitative Structure-Activity Relationship) approach) for Human NMT (Hs-NMT) inhibitory has been performed for a dataset of 309 Nitrogen heterocycles screened for NMT inhibitory activity. Hundreds of QSAR models were derived. Of these, the model 1 and 2 were chosen as they not only fulfil the recommended values for a good number of validation parameters (e.g., R² = 0.77-0.79, Q²_LMO = 0.75-0.76, CCC_ex = 0.86-0.87, Q²-F³ = 0.74-0.

SUBMITTER: Zaki MEA 

PROVIDER: S-EPMC8038050 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature