Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study.

ABSTRACT:

Context

Malaria and cancer tend to become drug-resistant a few years after a drug is introduced into clinical use. This prompts the search for new molecular structures that are sufficiently different from the drugs for which resistance has developed. The present work considers eight selected acylphloroglucinols (ACPLs) with proven antimalarial and/or anticancer activities. ACPLs are compounds of natural origin structurally derivative from 1,3,5-trihydroxybenzene and characterized by the presence of an acyl group R-C = O. The selected ACPLs contain only one acylphloroglucinol moiety and are, therefore, monomeric ACPLs (also occasionally called "simple" ACPLs). They were studied computationally in vacuo and in-three-solvents with different polarities, using different levels of theory

SUBMITTER: Tshilande N 

PROVIDER: S-EPMC11903629 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature