Reliable and accurate prediction of basic pK a values in nitrogen compounds: the pK a shift in supramolecular systems as a case study.

ABSTRACT: This article presents a quantitative structure-activity relationship (QSAR) approach for predicting the acid dissociation constant (pKa) of nitrogenous compounds, including those within supramolecular complexes based on cucurbiturils. The model combines low-cost quantum mechanical calculations with QSAR methodology and linear regressions to achieve accurate predictions for a broad range of nitrogen-containing compounds. The model was developed using a diverse dataset of 130 nitrogenous compounds and exhibits excellent predictive performance, with a high coefficient of determination (R2) of 0.9905, low standard error (s) of 0.3066, and high Fisher statistic (F) of 2142. The model outperforms existing methods, such as Chemaxon software and previous studies, in terms of accuracy and it

SUBMITTER: Alcazar JJ 

PROVIDER: S-EPMC10540475 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature