Theoretical and Biochemical Information studies on Compounds Detected in GCMS of Ethanol Extract of Chromolaena odorate Leaf

Abstract

In order to investigate the presence of chemical and biological active molecules in Chromolaena odorate leaf, ethanol extract of the was subjected to GCMS analysis. The results obtained indicated that most abundant phytochemicals detected in the GCMS analysis of ethanol extract of Chromolaena odorate  leaf were octadecanoic acid (11.35%), methyl elaidate(19.02%) and  erucic acid (20.55%). Others were   6-methyl-1-heptanol, 3-tetradecene, phenol 3,5-bis(1,1-dimethyl)- (3,5-di-tert-butylphenol), 1-methyl-2-(3-methylpentyl)-cyclopropane, 9-methyl-5-undecene, iminodiacetonitrile, metholene, 2-ethyl-heptanoic acid, 1-nitrododecane, 4,4-dimethyl-cyclohex-2-en-1-ol, cyclohexylpropanamide, nobilinem6-hydroxy, decamethylene glycol, 3,3,5-trimethyl-1,4-hexadiene and 1,1,3,3-tetramethylcyclopentane. Application of physicochemical and molecular descriptors analysis indicated that nobiline, 6-hydroxy is leaf the most reactive component of the phytochemical while 1,1,3,3-tetramethylcyclopentane is the least reactive. Chemical and biological activities of the compounds in ethanol extract of Chromolaena odorate leaf have been documented in this work. Docking of some of the biological active component is recommended for further study.