COMP Emilio Esposito, Scott Wildman  Tuesday, March 18, 2014 

293 - Computer-aided study of hidden potential in Traditional Indian Medicine Ayurveda

Vladimir Poroikov1,, Dmitry Filimonov1, Alexey Lagunin1, Dmitry Druzhilovskiy1, Dinesh Gawande2, Rajesh Goel2. (1) Department for Bioinformatics, Orekhovich Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Moscow, Russian Federation, (2) Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab 147002, India

A lot of empirical knowledge about pharmacotherapeutic properties of natural plant products is accumulated in Traditional Indian Medicine (TIM) Ayurveda, which is known earlier than 1000 years BC. Database generated from identification of phytoconstituents of these plants over the years can be analyzed using modern computer and experimental approaches for exploration of their hidden pharmacological potential beyond traditional use.

To evaluate the hidden pharmacological potential of TIM phytoconstituents, we used computer program PASS (, which predicts with average accuracy about 95% more than 6,000 biological activities based on structure-activity relationships analysis of the training set with over 300,000 known biologically active compounds. For analysis of additive/synergistic action of complex mixtures of phytoconstituents used in TIM, we applied computer program PharmaExpert. We analyzed about 2,000 phytoconstituents from fifty medicinal plants from high priority TIM (

As a result of computer-aided analysis, we identified the unexplored but PASS-predicted activities for separate phytoconstituents (Goel R.K. et al. Med. Chem. Res., 2011, 20: 1509–1514),which may be extrapolated as new pharmacological uses of these plants. Curcumin was identified as a remedy for treatment of epilepsy and its complications such as depression-like behavior and memory deficit (Choudhary K.M. et al. Eur. J. Pharmacol., 2013, 704: 33-40); GABA aminotransferase inhibition was discovered for Bergapten; etc. Computational prediction and experimental validation of pharmacological potential of some plants by virtue of their phytoconstituents as well as their mixtures from TIM will be presented.

Acknowledgement . This work was partially supported by RFBR/DST grant No. 11-04-92713-IND_a/RUSP-1176 and RFBR/NIH grant No. 13-04-91455-NIH_А.

Tuesday, March 18, 2014 06:00 PM
Poster Session (06:00 PM - 08:00 PM)
Location: OmniDallas Hotel
Room: Dallas Ballroom D/H


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