Biomed Khim. 2015 Mar-Apr;61(2):286-97. doi: 10.18097/PBMC20156102286.
[Article in Russian]
Abstract
Applicability
of our computer programs PASS and PharmaExpert to prediction of
biological activity spectra of rather complex and structurally diverse
phytocomponents of medicinal plants, both separately and in combinations has been evaluated. The web-resource on phytochemicals of 50 medicinal plants
used in Ayurveda was created for the study of hidden therapeutic
potential of Traditional Indian Medicine (TIM)
(http://ayurveda.pharmaexpert.ru). It contains information on 50 medicinal plants,
their using in TIM and their pharmacology activities, also as 1906
phytocomponents. PASS training set was updated by addition of
information about 946 natural compounds; then the training procedure and
validation were performed, to estimate the quality of PASS prediction.
It was shown that the difference between the average accuracy of
prediction obtained in leave-5%-out cross-validation (94,467%) and in
leave-one-out cross-validation (94,605%) is very small. These results
showed high predictive ability of the program. Results of biological
activity spectra prediction for all phytocomponents included in our
database are in good correspondence with the experimental data.
Additional kinds of biological activity predicted with high probability
provide the information about most promising directions of further
studies. The analysis of prediction results of sets of phytocomponents
in each of 50 medicinal plants
was made by 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 Passiflora incarnata extracts.
Abstract
Issledovana
primenimost' razrabotannykh nami komp'iuternykh programm PASS i
PharmaExpert k analizu spektrov biologicheskoĭ aktivnosti dostatochno
slozhnykh i raznoobraznykh po strukture fitokomponentov lekarstvennykh
rasteniĭ, kak po-otdel'nosti, tak i v kombinatsiiakh. S étoĭ tsel'iu
byla sozdana baza dannykh, soderzhashchaia izvestnuiu informatsiiu o
strukturnykh formulakh i biologicheskoĭ aktivnosti 1906 fitokomponentov
50 lekarstvennykh rasteniĭ iz traditsionnoĭ indiĭskoĭ meditsiny (TIM)
Aiurveda (ayurveda.pharmaexpert.ru). Obuchaiushchaia vyborka programmy
PASS byla popolnena informatsieĭ o strukture i biologicheskoĭ aktivnosti
946 prirodnykh soedineniĭ; provedeny obuchenie i validatsiia,
pozvolivshie otsenit' kachestvo prognoza PASS. Pokazano, chto razlichiia
mezhdu znacheniiami sredneĭ tochnosti prognoza pri kross-validatsii s
razbieniem vyborki na 20 chasteĭ (94,467%) i pri skol'ziashchem kontrole
s iskliucheniem po odnomu (94,605%) neznachitel'ny, chto
svidetel'stvuet o khorosheĭ prognosticheskoĭ sposobnosti programmy.
Rezul'taty prognoza spektrov biologicheskoĭ aktivnosti dlia vsekh
vkliuchennykh v nashu bazu dannykh fitokomponentov v 83,5% sluchaev
sovpali s izvestnymi éksperimental'nymi dannymi. Predskazannye s vysokoĭ
veroiatnost'iu dopolnitel'nye vidy aktivnosti ukazyvaiut na
perspektivnye napravleniia dal'neĭshikh issledovaniĭ otdel'nykh
fitokomponentov lekarstvennykh rasteniĭ. S pomoshch'iu komp'iuternoĭ
programmy PharmaExpert my vypolnili analiz rezul'tatov prognoza dlia
kombinatsiĭ fitokomponentov, soderzhashchikhsia v otdel'nykh
lekarstvennykh rasteniiakh TIM. Na osnove étogo analiza ustanovleno,
chto kombinatsiia fitokomponentov rasteniia Passiflora incarnata mozhet
obladat' nootropnym, protivosudorozhnym i antidepressantnym éffektami.
Poluchennye v éksperimentakh na myshinykh modeliakh rezul'taty
podtverdili nalichie prognoziruemykh vidov biologicheskoĭ aktivnosti u
ékstraktov Passiflora incarnata.
KEYWORDS:
Ayurveda; PASS; PharmaExpert; SAR; biological activity; computational prediction; medicinal plants; phytocomponents
KEYWORDS:
Ayurveda; PASS; PharmaExpert; SAR; biological activity; computational prediction;
medicinal plants; phytocomponents
