Toxicity, Pharmacokinetic Profile, and Compound-Protein Interaction Study of Polygonum minus Huds Extract

Abstract

Several phytochemicals with potential for bioactivity can be found in Polygonum minus (PM). The goal of this investigation was to establish the minimally toxic dose of PM for pharmaceutical use. To explain the stability and reactivity of the compounds under study, the lowest unoccupied molecular orbital (LUMO), the highest occupied molecular orbital (HOMO), and the natural bond orbital were all combined. Additionally, the cytotoxicity of the aqueous and ethanolic extract of PM on the (Hs888Lu) cell line was determined using the MTS Assay Kit (cell proliferation) (colorimetric). The hematological, hepatic, and renal functions were examined during the acute toxicity test on Sprague Dawley rats. SwissADME and ADMET were used to investigate the absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the chemicals isolated from PM, including gallic acid, quercetin, rutin, and coumaric acid (PMCs). Molecular docking was used to examine the inhibitory effect against human H⁺/K⁺ ATPase, cyclooxygenase-2, and acetylcholinesterase. The outcomes indicated that neither the aqueous nor the ethanolic extract of PM is harmful. The development of plant-based medicine was made possible by the phenolic chemicals, primarily quercetin and rutin, which exhibit a considerable binding affinity to human H⁺/K⁺ ATPase, cyclooxygenase-2, and acetylcholinesterase.

Keywords: ADMET; Acute toxicity; Ligand–protein interaction; MTS; Molecular docking.