In vitro-in silico pharmacology and chemistry of Stercularin, isolated from Sterculia diversifolia

Comput Biol Chem. 2023 Dec 27;109:108008. doi: 10.1016/j.compbiolchem.2023.108008. Online ahead of print.ABSTRACTStercularin is a coumarin, isolated from the ethyl acetate fraction of stem bark and leaves of S. diversifolia. Pharmacologically it is active against cancer, diabetes, and inflammation etc. The molecule is further screened for in vitro pharmacological activities. In addition, a detailed description on its drug likeness and pharmacokinetic profile has been established to further explore its fate as a drug candidate. Stercularin exhibited antiglycation, immunomodulatory, and leishmanicidal activity in three different in vitro models. The IC50 values obtained in these three assays were 80.22 ± 0.46 mg/ml, 12.8 ± 1.6 μg/ml, and 8.32 ± 0.42 μg/ml, respectively. In case of drug likeness evaluation, Stercularin has acceptable physicochemical properties and compliant with major drug likeness descriptors i.e., Lipinski rule, Pfizer rule, GSK rule, and "golden triangle". Accepting Lipinski rule implies the oral drug development of Stercularin. Pharmacokinetically, Stercularin is permeable to Caco-2 and MDCK cell lines. 'Boiled-egg' plot suggest intestinal route of absorption, blood brain barrier nonpermeating, and not affected by p-glycoprotein. Stercularin has high plasma protein binding with low free fraction circulating in the plasma. Stercularin proved to be the substrate and/or inhibitor of CYP 450 system with a moderate half-life and clearance rate to allow flexi...
Source: Computational Biology and Chemistry - Category: Bioinformatics Authors: Source Type: research