Bioinformatics Tools for the Analysis of Active Compounds Identified in Ranunculaceae Species

Abstract

The chemical compounds from extracts of three Ranunculaceae species, Aconitum toxicum Rchb., Anemone nemorosa L. and Helleborus odorus Waldst. & Kit. ex Willd., respectively, were isolated using the HPLC purification technique and analyzed from a bioinformatics point of view. The classes of compounds identified based on the proportion in the rhizomes/leaves/flowers used for microwave-assisted extraction and ultrasound-assisted extraction were alkaloids and phenols. Here, the quantifying of pharmacokinetics, pharmacogenomics and pharmacodynamics helps us to identify the actual biologically active compounds. Our results showed that (i) pharmacokinetically, the compounds show good absorption at the intestinal level and high permeability at the level of the central nervous system for alkaloids; (ii) regarding pharmacogenomics, alkaloids can influence tumor sensitivity and the effectiveness of some treatments; (iii) and pharmacodynamically, the compounds of these Ranunculaceae species bind to carbonic anhydrase and aldose reductase. The results obtained showed a high affinity of the compounds in the binding solution at the level of carbonic anhydrases. Carbonic anhydrase inhibitors extracted from natural sources can represent the path to new drugs useful both in the treatment of glaucoma, but also of some renal, neurological and even neoplastic diseases. The identification of natural compounds with the role of inhibitors can have a role in different types of pathologies, both associated with studied and known receptors such as carbonic anhydrase and aldose reductase, as well as new pathologies not yet addressed.

Molecular Docking Analysis of Selected Urtica dioica Constituents As Human Carbonic Anhydrase II (hCA-II), Human 11 Beta-Hydroxysteroid Dehydrogenases Type 1 (h11beta-HSD1), and Human Dual Specificity Phosphatase (hCDC25B) Inhibitory Agents

“…Gansser and Spiteller (1995) reported for the first time the presence of 14-octacosanol from U. dioica (Stinging nettle) root extract and shown to have weak aromatase inhibition activity [ 26 ]. Mares and colleagues have reported that inhibitors of human carbonic anhydrase II (hCA-II) have been used for treating glaucoma, neoplasms, and neurodegenerative diseases [ 27 ]. The current investigation showed that all 24 ligands of U. dioica (Stinging nettle) have docked successfully with the human carbonic anhydrase II (hCA-II) enzyme, which was in good agreement with a recent report [ 28 ].…”

Characteristics and Prospects of Use of Plants of the Genus Anemone L. In Medicine

“…Алкалоїди та феноли, які вміщуються в представниках видів роду Анемона, виявляють високу проникність на рівні центральної нервової системи, можуть впливати на пухлинну чутливість, здатні зв'язуватися з карбоангідразою та альдозоредуктазою, що може слугувати підґрунтям для створення нових лікарських засобів для лікування глаукоми, деяких захворювань нирок, неврологічних розладів і новоутворень [21]. Виявлено цитотоксичну активність компонентів Anemone chapaensis Gadnep.…”