IN SILICO PREDICTION OF THE ANTIOXIDANT POTENTIAL AND PHARMACOKINETIC PARAMETERS OF ESSENTIAL OIL CONSTITUENTS FROM MONODORA MYRISTICA SEEDS

Abstract

Essential oils contain bioactive compounds and studies indicate diverse applications in food storage as antioxidants. Due to varying quantitative composition, it is important to identify the active ingredients and assess their individual antioxidant capacities while also considering their pharmacokinetic properties. Bioinformatics play essential role in the prediction of bioactivity as well as the toxicity of novel compounds. In this study, the antioxidant activity of the phytochemicals in Monodora myristica was predicted in silico using PASS. Systemic ADMET evaluation in the categories: physiochemical property, absorption, distribution, metabolism and excretion, of the two top-scoring compounds were analyzed using the ADMETlab free web interface. These compounds were studied alongside standard synthetic and natural antioxidants to obtain pharmacokinetic data. The parameter ‘reductant’ was observed as high scoring probable activity among the standard antioxidant compounds. E-beta-ocimene and carvacrol scored the highest probable activity among the compound studies. Pharmcokinetic properties of the two compounds were mostly optimal. The outcome of this in silico study provides fore knowledge to the ADMET profile of the compounds and will be useful in planning research to study their application in oxidation-induced food spoilage during cold preservation.

Keywords

• in silico
• antioxidant
• reductant
• toxicity
• pharmacokinetics
• phytochemicals
• monodora myristica