Computer-aided Evaluation of Polyvalent Medications' Pharmacological Potential. Multiphytoadaptogen as a Case Study

O A Bocharova; N S Ionov; I V Kazeev; V E Shevchenko; E V Bocharov; R V Karpova; O P Sheychenko; A A Aksyonov; S V Chulkova; V G Kucheryanu; A V Revishchin; G V Pavlova; V S Kosorukov; D A Filimonov; A A Lagunin; V B Matveev; N V Pyatigorskaya; I S Stilidi; V V Poroikov

doi:10.1002/minf.202200176

Computer-aided Evaluation of Polyvalent Medications' Pharmacological Potential. Multiphytoadaptogen as a Case Study

Mol Inform. 2023 Jan;42(1):e2200176. doi: 10.1002/minf.202200176. Epub 2022 Oct 6.

Authors

O A Bocharova¹, N S Ionov², I V Kazeev¹, V E Shevchenko¹, E V Bocharov¹, R V Karpova¹, O P Sheychenko³, A A Aksyonov¹, S V Chulkova¹, V G Kucheryanu⁴, A V Revishchin⁵, G V Pavlova^{5

6}, V S Kosorukov¹, D A Filimonov², A A Lagunin², V B Matveev¹, N V Pyatigorskaya⁶, I S Stilidi¹, V V Poroikov²

Affiliations

¹ Blokhin National Medical Research Center of Oncology, Kashirskoe shosse 24, Moscow, 115478, Russia.
² Institute of Biomedical Chemistry, 10, Bldg. 8, Pogodinskaya Str., Moscow, 119121, Russia.
³ All-Russian Scientific Research Institute of Medicinal and Aromatic Plants, 7 Grin Str., Moscow, 117216, Russia.
⁴ Research Institute of General Pathology and Pathophysiology, 8, Baltiyskaya Str., Moscow, 125315, Russia.
⁵ Institute of Higher Nervous Activity and Neurophysiology of Russian Academy of Sciences, 5A Butlerova Str., Moscow, 117485, Russia.
⁶ Sechenov First Moscow State Medical University (Sechenov University), 8, Trubetskaya Str., Moscow, 119991, Russia.

PMID: 36075866
DOI: 10.1002/minf.202200176

Abstract

Many human diseases including cancer, degenerative and autoimmune disorders, diabetes and others are multifactorial. Pharmaceutical agents acting on a single target do not provide their efficient curation. Multitargeted drugs exhibiting pleiotropic pharmacological effects have certain advantages due to the normalization of the complex pathological processes of different etiology. Extracts of medicinal plants (EMP) containing multiple phytocomponents are widely used in traditional medicines for multifactorial disorders' treatment. Experimental studies of pharmacological potential for multicomponent compositions are quite expensive and time-consuming. In silico evaluation of EMP the pharmacological potential may provide the basis for selecting the most promising directions of testing and for identifying potential additive/synergistic effects. Multiphytoadaptogen (MPhA) containing 70 major phytocomponents of different chemical classes from 40 medicinal plant extracts has been studied in vitro, in vivo and in clinical researches. Antiproliferative and anti-tumor activities have been shown against some tumors as well as evidence-based therapeutic effects against age-related pathologies. In addition, the neuroprotective, antioxidant, antimutagenic, radioprotective, and immunomodulatory effects of MPhA were confirmed. Analysis of the PASS profiles of the biological activity of MPhA phytocomponents showed that most of the predicted anti-tumor and anti-metastatic effects were consistent with the results of laboratory and clinical studies. Antimutagenic, immunomodulatory, radioprotective, neuroprotective and anti-Parkinsonian effects were also predicted for most of the phytocomponents. Effects associated with positive effects on the male and female reproductive systems have been identified too. Thus, PASS and PharmaExpert can be used to evaluate the pharmacological potential of complex pharmaceutical compositions containing natural products.

Keywords: PASS; PharmaExpert; clinical studies; in silico estimation; in vitro and in vivo validation; multiphytoadaptogen; natural products; pharmacological potential.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Biological Products* / pharmacology
Computers
Humans
Medicine, Traditional
Plant Extracts / pharmacology
Plants, Medicinal* / chemistry

Substances

Plant Extracts
Biological Products