Capacities of computer evaluation of hidden potential of phytochemicals of medicinal plants of the traditional Indian Ayurvedic medicine
- Authors: Lagunin A.A.1,2, Druzhilovsky D.S.1, Rudik A.V.1, Filimonov D.A.1, Gawande D.3, Suresh K.3, Goel R.3, Poroikov V.V.1,2
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Affiliations:
- Institute of Biomedical Chemistry (IBMC)
- Pirogov Russian National Research Medical University
- Department of Pharmaceutical Sciences and Drug Research
- Issue: Vol 10, No 1 (2016)
- Pages: 43-54
- Section: Article
- URL: https://journals.rcsi.science/1990-7508/article/view/197143
- DOI: https://doi.org/10.1134/S1990750816010091
- ID: 197143
Cite item
Abstract
Applicability of our computer programs PASS and PharmaExpert for prediction of biological activity spectra of rather complex and structurally diverse phytocomponents of medicinal plants, both separately and in combinations has been evaluated. For this purpose we have created the web-resource containing known information about structural formulas and biological activity of 1906 phytocomponents of 50 Ayurvedic medicinal plants used in Traditional Indian Medicine (TIM) (http://ayurveda.pharmaexpert.ru). The PASS training set was updated by addition of information about structure and biological activity of 946 natural compounds; then the training procedure and validation were performed, to estimate the quality of PASS prediction. It was shown that the differences between the average accuracy of prediction obtained in leave-5%-out cross-validation (94.467%) and in leave-one-out cross-validation (94.605%) are very small thus demonstrating high predictive ability of the program. Results of biological activity spectra prediction for all phytocomponents included in our database coincided in 83.5% of cases with known experimental data. Additional types of biological activity predicted with high probability indicate further promising directions for further studies of certain phytocomponents of some medicinal plants. The analysis of prediction results of sets of phytocomponents in each of 50 medicinal plants was made by the PharmaExpert software. Based on this analysis, we found that the combination of phytocomponents from Passiflora incarnata may exhibit nootropic, anticonvulsant, and antidepressant effects. Experiments carried out in mice models confirmed the predicted effects of P. incarnata extracts.
About the authors
A. A. Lagunin
Institute of Biomedical Chemistry (IBMC); Pirogov Russian National Research Medical University
Email: vladimir.poroikov@ibmc.msk.ru
Russian Federation, ul. Pogodinskaya 10, Moscow, 119121; ul. Ostrovityanova 1, Moscow, 117997
D. S. Druzhilovsky
Institute of Biomedical Chemistry (IBMC)
Email: vladimir.poroikov@ibmc.msk.ru
Russian Federation, ul. Pogodinskaya 10, Moscow, 119121
A. V. Rudik
Institute of Biomedical Chemistry (IBMC)
Email: vladimir.poroikov@ibmc.msk.ru
Russian Federation, ul. Pogodinskaya 10, Moscow, 119121
D. A. Filimonov
Institute of Biomedical Chemistry (IBMC)
Email: vladimir.poroikov@ibmc.msk.ru
Russian Federation, ul. Pogodinskaya 10, Moscow, 119121
D. Gawande
Department of Pharmaceutical Sciences and Drug Research
Email: vladimir.poroikov@ibmc.msk.ru
India, Patiala, 147002
K. Suresh
Department of Pharmaceutical Sciences and Drug Research
Email: vladimir.poroikov@ibmc.msk.ru
India, Patiala, 147002
R. Goel
Department of Pharmaceutical Sciences and Drug Research
Email: vladimir.poroikov@ibmc.msk.ru
India, Patiala, 147002
V. V. Poroikov
Institute of Biomedical Chemistry (IBMC); Pirogov Russian National Research Medical University
Author for correspondence.
Email: vladimir.poroikov@ibmc.msk.ru
Russian Federation, ul. Pogodinskaya 10, Moscow, 119121; ul. Ostrovityanova 1, Moscow, 117997
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