The Prediction of Pharmacokinetic Properties of Compounds in <i>Hemigraphis alternata</i> (Burm.F.) T. Ander Leaves Using pkCSM

Abstract

The inflammatory process aids in healing and maintains the body's balance. Untreated acute inflammation can cause organ disease, which can lead to a chronic inflammatory phenotype. Hemigraphis alternata is a plant that has anti-inflammatory activity. The compounds contained in H. alternata leaves have been predicted to have an affinity for receptors involved in the inflammatory process. A large number of drug candidates were withdrawn from preclinical trials due to their poor pharmacokinetic profiles. Drug compounds must cross the barriers that exist in the body to reach their biological targets so that they can generate a biological effect. The pharmacokinetic features of 22 components in H. alternata leaves were predicted in order to search for inflammatory medication candidates with suitable pharmacokinetic profiles. The pkCSM, a strategy for predicting and optimizing the pharmacokinetic properties of small molecules based on distance-based graph signatures was used in this work. The pkCSM employed 20 predictors separated into four groups: absorption, distribution, metabolism, and excretion. Based on the prediction findings, there are five substances with the best pharmacokinetic features, 8a-methyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione, (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol, 2-methylenecholestan-3-ol, 5-(hydroxymethyl) furan-2-carbaldehyde and 2,3-dihydro-2,5-dimethyl-5H-1,4-dioxepin.

In Silico Investigation of Tropical Natural Product for Wild-Type and Quadrupole Mutant PfDHFR Inhibitors as Antimalarial Candidates

“…Based on this finding, compound C90 tended to be unstable when bound to blood plasma, enabling it to penetrate the membrane to display treatment effects and not induce side effects. 31,32 All compounds in this study showed low BB and PS log values. CYP2D6 and CYP3A4 were isoforms used in determining the metabolic ability of the top 5 antimalarial candidates (C2, C34, C82, C83, and C90).…”

Alpha-mangostin, piperine and beta-sitosterol as hepatitis C antivirus (HCV): In silico and in vitro studies

“…All the compounds exhibit favorable intestinal absorption in humans, as their values excedeed 30%. Each test compounds also displays commendable skin permeability, as indicated by their log Kp values being lower than −2.5 [ 30 ]. Among all the compounds, only α-mangostin is identified as substrate and inhibitor for P-glycoprotein.…”

Trans-Cinnamaldehyde Inhibitory Activity Against <i>mrkA</i>, <i>treC</i>, and <i>luxS</i> Genes in Biofilm-forming <i>Klebsiella pneumoniae</i>: An In Silico Study

“…The higher the fraction of unbound drug, the less protein-bound the drug is and vice versa. 34 A compound can be interpreted as having a good distribution profile, if the log Vd value is more than -0.15, and in this case, cinnamaldehyde is predicted to have a good distribution profile with log Vd value of 0.266 L/kg. For drug metabolism, the most common reaction is oxidation and cytochrome P450 (CYP450) is the enzyme responsible for the oxidative metabolism of drugs thereby facilitating the excretion of drug metabolites and other unwanted organic compounds.…”