GC-MS analysis and in silico activity prediction of phytocompounds in the roots of Chrysopogon zizanioides (L.) Roberty

Abstract

Chrysopogon zizanioides (L.) Roberty (Poaceae) commonly known as Ramachamis an aromatic, vigorous growing perennial grass with medicinal properties. The plant is tolerant to extreme soil and climatic conditions and is known for its cooling properties. Roots of the plant are widely used as body scrubber and is suggested for skin diseases in Ayurveda. The present work aims to identify the components in the crude methanolic root extract of C. zizanioides using GC-MS and also to predict the pharmacokinetic behaviour of selected compounds in silico using Swiss ADME online server . 41 compounds were identified of which sesquiterpenes formed the major group. Sesquiterpene Vetivenic acid was the compound with a maximum peak area of 38.9%. Components identified is reported to possess a range of biological activities like anti oxidant, antibacterial, anti cancer, anti inflammatory, anti ulcer, analgesic and insecticidal activities. Compounds with higher peak area like Vetivenic acid, beta vatirenene, beta.-Cedren-9-.alpha.-ol, D Viridiflorol, Gamma muurolene, (Z,E)-alpha-farnesene, Nootkatone, Aromadendrene oxide-(2), 7-Acetyl-2-hydroxy-2methyl-5isopropylbicyclo[4.3.0] nonane, Rosifoliol, 9,10-dehydro isolongifolene, Ylangenol, 4,7,10,13,16,19-Docosahexaenoic acid methyl ester, Carbonic acid, propargyl 2,2,2-tri chloroethyl ester, Oxacyclotetradeca-4,11-diyne, beta eudesmol and longifolene were evaluated in silico. All these compounds proved to obey Lipinski's rule-of-five and were water soluble. Vetivenic acid showed a good bioavailability score of 85% while the others showed 55%. None of the compounds were substrates to P glycoprotein. The values predicted may be used for preliminary evaluation of pharmacological properties of C. zizanioides and also as monographs for the development of potential semisynthetic or synthetic drugs.