Toxicological, Pharmacokinetic and Molecular Properties Prediction by Bioinformatics Tools of Compounds from Cassia Javanica
DOI:
https://doi.org/10.48165/jiafm.2023.45.4.14Keywords:
Cassia javanica, Toxicology, Bioinformatics, EmodinAbstract
To predict the toxicological, pharmacokinetic and molecular properties of certain Cassia javanica compound extracts. This study was investigated on web-based bioinformatics prediction tools with PUBCHEM used for data extraction for authenticated various chemical structural compounds from cassia javanica followed by validation of chemical formula. The 2-dimensional structures are further converted to 3-dimensional (3D) structure with CHEMSKETCH software, the derived 3D structures are then screened for molecular and pharmacokinetic properties such as absorption, distribution, metabolism, elimination. The toxicological profiling for cardiac, respiratory, hepatic, carcinogenicity and mutagenicity is analyzed through toxicophore bioinformatics analysis of Cassia javanica chemical structures. The reports are analyzed and predicted for possible toxicological and drug like compound in extract of cassia javanica. The results obtained indicate that the compounds ent-Epiafzelechin (4alpha-8) epiafzelechin, ent-Epiafzelechin (4alpha-8) epicatechin and Emodin (1,3,8-trihydroxy-6-methylanthracene-9,10-dione) had the druglikeness score −0.93, −0.05, + 0.93, and +0.74, respectively. On acute toxicity prediction, quercetin belonged to Class II and other compounds belonged to Class III. The study predicts emodin had druglikeness pharmacokinetic but unfavourable toxicological profile compared to ent-Epiafzelechin-(4alpha-8)- epiafzelechin and ent-Epiafzelechin-(4alpha-8)-epicatechin.
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