GC-MS analysis and in silico molecular docking studies of mosquito repellent compounds from Hyptis suaveolens l.

Venugopal Gaddaguti, S. Jwala Mounika, K. Sowjanya, T. Rao, M. S.R. Krishna Chakravarthy, R. Allu


Plants constitute major source of drugs for prevention and spread of wide range of pathogenic carriers and also treating various diseases of human beings. Modern people increasingly prefer drugs of natural origin mostly from plant origin due to abundant accessibility and fewer side effects. Whereas synthetic drugs and antibiotics often cause wide spread toxicity and harmful side effects to the end user other than targeted health condition / pathogen carrier. In search of novel active compounds from plant origin, and to assess the efficient thereupatic properties with minimum side effects, application of advanced methods like GC MS and computational techniques play a crucial role in designing and development of drug of interest. 13 compounds were identified in aerial parts of Hyptis suaveolens L. methanolic extracts.  Of the 13 compounds identified in the methonolic extract, Stigmast -5-en-3-ol, oleate, and Gamma-sitosterol and Butyl 11-eicosenoate found to represent 51.7% of the 13 compounds. Molecular docking studies were performed for all 13 compounds along with commercially known mosquito repellent compounds including DEET, Prallathrin, and Permithrin against Odorant Binding Protein (3N7H) of Anopheles gambiae using Schrodinger Maestro software. The binding affinities for compounds of Hyptis suaveolens were compared with known mosquito repellents for its ability to suppress human seeking behavior of mosquitoes and further possibility for designing of potential mosquito repellent natural compounds were discussed.


Hyptis suaveolens; Molecular Docking; Odorant Binding Protein; Anopheles gambiae.

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DOI: http://dx.doi.org/10.21746/ijbio.2012.09.003


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