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Computer-aided Evaluation of Polyvalent Medications' Pharmacological Potential. Multiphytoadaptogen as a Case Study
O A Bocharova1, N S Ionov2, I V Kazeev1
1Blokhin National Medical Research Center of Oncology, Kashirskoe shosse 24, Moscow, 115478, Russia.
Molecular Informatics
|September 8, 2022
Summary
Multitargeted herbal medicines show promise for complex diseases. Computational analysis (in silico) of plant extracts can predict therapeutic effects, guiding research and development for novel treatments.
Area of Science:
- Pharmacology
- Computational Biology
- Phytochemistry
Background:
- Multifactorial diseases require multitargeted treatments, as single-target drugs are often insufficient.
- Medicinal plant extracts (EMP) offer complex phytocomponent mixtures for treating multifactorial disorders.
- Experimental evaluation of EMP is costly and time-consuming.
Purpose of the Study:
- To evaluate the pharmacological potential of complex pharmaceutical compositions containing natural products using in silico methods.
- To assess the utility of PASS and PharmaExpert software for predicting the biological activity of medicinal plant extracts.
- To identify potential additive/synergistic effects of phytocomponents in multicomponent formulations.
Main Methods:
- In silico analysis using PASS (Prediction of Activity Spectra for Substances) and PharmaExpert software.
- Review of in vitro, in vivo, and clinical studies on Multiphytoadaptogen (MPhA), a complex herbal formulation.
- Analysis of PASS profiles for 70 major phytocomponents from 40 medicinal plant extracts.
Main Results:
- MPhA demonstrated antiproliferative, anti-tumor, and therapeutic effects against age-related pathologies.
- Confirmed neuroprotective, antioxidant, antimutagenic, radioprotective, and immunomodulatory effects of MPhA.
- PASS predictions for anti-tumor, anti-metastatic, antimutagenic, immunomodulatory, radioprotective, neuroprotective, and anti-Parkinsonian effects aligned with experimental findings.
Conclusions:
- In silico evaluation using PASS and PharmaExpert is a valuable tool for assessing the pharmacological potential of complex natural product-based pharmaceutical compositions.
- Computational methods can guide the selection of promising medicinal plant extracts and identify potential synergistic interactions for drug development.
- The study supports the use of multitargeted herbal medicines for complex, multifactorial diseases.
Keywords:
PASSPharmaExpertclinical studiesin silico estimationin vitro and in vivo validationmultiphytoadaptogennatural productspharmacological potentialMore Related Videos
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