Theoretical Study on the Alkylimino-Substituted Sulfonamides with Potential Biological Activity.

ABSTRACT: Antibiotics play a key role in the fight against bacterial diseases. However, bacteria quickly learn how to minimize the effects of antibiotics and strengthen their resistance. Thus, the fight against them becomes more and more difficult and there is a constant search for new bactericidal compounds. It is important in this type of search to determine the basic properties of compounds such as pK_a, hydrogen bond formation, or hydrophobicity. Here, we present the results of our in silico study of five sulfonamide derivatives differing in alkylamine substituent length. Based on our results, we propose a model of three possible pK_a values for each of the studied compounds. Interestingly, the use of Muckerman's approach for pK_a determination

SUBMITTER: Brzeski J 

PROVIDER: S-EPMC10405214 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature