Compatibility of Plants with a Mineral Binder

Hemp concretes are the most widely used biobased concretes in France. However, their growth is still limited by the lack of knowledge and high variability of the performances of biobased concretes, especially for their mechanical properties. These results are related to interactions between the mineral binder and plant compounds that modify the hydration of the cement. In this work, the interactions between cement and eight types of hemp shiv, and a flax shiv are studied by isothermal calorimetry. The setting delays observed in the presence of plants are interpreted by analyzing the molecules extracted from these plants in water. A link can be observed between the setting delay and the coloration of the extract solutions or their concentration in reducing sugars and in polyphenols. These results constitute a basis in the objective to define an indicator enabling to predict the compatibility between plants and mineral binders.

Deep Learning-Assisted Repurposing of Plant Compounds for Treating Vascular Calcification: An In Silico Study with Experimental Validation

Background. Vascular calcification (VC) constitutes subclinical vascular burden and increases cardiovascular mortality. Effective therapeutics for VC remains to be procured. We aimed to use a deep learning-based strategy to screen and uncover plant compounds that potentially can be repurposed for managing VC. Methods. We integrated drugome, interactome, and diseasome information from Comparative Toxicogenomic Database (CTD), DrugBank, PubChem, Gene Ontology (GO), and BioGrid to analyze drug-disease associations. A deep representation learning was done using a high-level description of the local network architecture and features of the entities, followed by learning the global embeddings of nodes derived from a heterogeneous network using the graph neural network architecture and a random forest classifier established for prediction. Predicted results were tested in an in vitro VC model for validity based on the probability scores. Results. We collected 6,790 compounds with available Simplified Molecular-Input Line-Entry System (SMILES) data, 11,958 GO terms, 7,238 diseases, and 25,482 proteins, followed by local embedding vectors using an end-to-end transformer network and a node2vec algorithm and global embedding vectors learned from heterogeneous network via the graph neural network. Our algorithm conferred a good distinction between potential compounds, presenting as higher prediction scores for the compound categories with a higher potential but lower scores for other categories. Probability score-dependent selection revealed that antioxidants such as sulforaphane and daidzein were potentially effective compounds against VC, while catechin had low probability. All three compounds were validated in vitro. Conclusions. Our findings exemplify the utility of deep learning in identifying promising VC-treating plant compounds. Our model can be a quick and comprehensive computational screening tool to assist in the early drug discovery process.

A review of the mechanisms of anti-cancer activities of some medicinal plants–biochemical perspectives

Cancer is a disease resulting in unbridled growth of cells due to dysregulation in the balance of cell populations. Various management procedures in handling cases of cancer are not without their adverse side effects on the normal cells. Medicinal plants/herbs have been in use in the management of various ailments, including cancer, for a long time. Medicinal plants have been credited with wide safety margins, cost effectiveness, availability and diverse activities. This study reviewed various mechanisms of anti-cancer activities of some medicinal plants from a biochemical perspective. The mechanisms of anti-cancer activities of plant compounds addressed in this article include induction of apoptosis, anti-angiogenic effects, anti-metastasis, inhibition of cell cycle, inhibition of DNA destruction and effects on key enzymes, cytotoxic and anti-oxidant effects. The anti-cancer activities of some of the plants involve more than one mechanism.

Molecular Modeling and Docking Studies on Phyto-compounds against Caspase-3, BRCA1, and Rb

Breast cancer is one of the well-known diseases analyzed in women compared to men worldwide. There are few studies about plant compounds that have been identified to have anticancer properties. Consequently, phyto-compounds have the capability of evolving new drugs. In this research, the three-dimensional (3D) structure of breast cancer cell line proteins, caspase-3, breast cancer susceptibility type 1 (BRCA1), and retinoblastoma (Rb) were generated, and docking with plant compounds (ferulic acid and quercetin, respectively) was studied. Swiss model was used to build the 3D structure of protein models. Then, the protein models were assessed using the validation tools (PROCHECK, ProQ, ERRAT, and Verify 3D programs). Lastly, the protein was docked successfully with ferulic acid (PubChem ID: 445858) and quercetin (PubChem ID: 5280343), respectively, using the SwissDock server and visualized with Discovery Studio (DS) 4.0 software. The results show that the protein models were stable after the validation process. The binding energy of the protein-phyto-compound complexes (Rb-Ferulic acid and Rb-Quercetin) were -6.6 and -7.8 kcal/mol, respectively. These proteins had a stable bond with their phyto-compounds. The toxicity prediction analysis revealed that ferulic acid (PubChem ID: 445858) is safe to use as a drug. This current study of the protein-phytocompound-complex interaction will help in designing new clinical medications.

The nutriRECIPE-Index – development and validation of a nutrient-weighted index for the evaluation of recipes

Background Our objective was to develop a nutrient-based index for evaluating and improving menus in public catering. The nutriRECIPE-Index comprises 24 nutrients and nutrient groups. In developing the index, the following steps were included: setting the goals of the index, nutrient selection, target metrics and scaling, weighting, proof of concept and validation of the index. Furthermore, a unique database was created to integrate bioactive plant compounds in the assessment. An assessment of standard recipes and supposedly healthy recipes should show a significant difference in the results of the nutriRECIPE-Index. Finally, the nutriRECIPE-Index should generate similar or more specific results than existing indices such as the Nutri-Score and the Healthy Meal Index. Methods A whole meal cycle (comprising 6 weeks, 106 recipes and including different menu lines, partially with different side dishes) at a university canteen was analysed with the Federal Food Code (BLS) and the nutriRECIPE-Index. The Healthy Meal Index (comprising 3 nutritionally relevant items) and the Nutri-Score algorithm (comprising 7 items) were used to validate the nutrient composition and the results of the nutriRECIPE-Index. Results The resulting scores of the recipes and menu lines showed substantial differences, wherein the meals of a health-promoting menu line usually received higher scores than the standard recipes. A correlation between the nutriRECIPE-Index and the Healthy Meal Index (0.604) and the Nutri-Score (0.591) was observed. The nutriRECIPE-Index was better at identifying the worst menus and could better separate mediocre menus from good menus. Conclusion The nutriRECIPE-Index is a useful and comprehensive tool for evaluating the nutritional value of recipes and is the first to consider bioactive plant compounds. Further adjustments to different target populations, settings, and cultural backgrounds are possible.

Investigation of potential antiviral natural products with an effect on HPV18 E6 protein by molecular docking method

Background: Infection with the Human Papillomavirus (HPV) causes cellular dysplasia, which leads to cervical cancers in women and penile or rectal cancers in men. Objective: This in silico study identified the plant compounds with potential therapeutic effects against HPV 18 oncogenic virus using the molecular docking method. Methods: The three-dimensional (3D) structure of HPV18 E6 protein, as the target protein, and the 3D structure of plant compounds with potential therapeutic effect against viruses, as ligands, was obtained from the protein databases (RCSB) and PubChem, respectively. Both structures of ligands and target protein were subjected to AutoDock tools-1.5.6, ver.4 separately. The structure with the most negative affinity was docked to reconsider its connection location. The results were analyzed more based on pharmacodynamic and pharmacokinetic parameters. Results: The docking of HPV18 E6 protein with 19 selected ligands resulted in four compounds, curcumin, silymarin, saikosaponin c, and lactupicrin, showing the best docking scores; they had better binding free energies with HPV E6 protein. Among four compounds against HPV18 E6, silymarin and curcumin were less dangerous than other compounds due to the lack of inhibition of the human Ether-à-go-go-Related Gene (hERG). Of these two compounds, silymarin had lower oral absorption, lactopicrin had less skin absorption, lactopicrin is the substrate of P-gp, and saikosaponin c crosses the blood-brain barrier. Conclusion: Among potential antiviral plants against HPV18E6, four compounds were found to be effective. According to these findings, it is recommended that in vitro and in vivo examinations be conducted to determine the effectiveness of these compounds against HPV18 Keywords: Biological products, Antiviral agents, HPV18, Molecular docking, Computational biology, E6 protein

Potential Therapeutic Effects of Natural Plant Compounds in Kidney Disease

Background: The blockade of the progression or onset of pathological events is essential for the homeostasis of an organism. Some common pathological mechanisms involving a wide range of diseases are the uncontrolled inflammatory reactions that promote fibrosis, oxidative reactions, and other alterations. Natural plant compounds (NPCs) are bioactive elements obtained from natural sources that can regulate physiological processes. Inflammation is recognized as an important factor in the development and evolution of chronic renal damage. Consequently, any compound able to modulate inflammation or inflammation-related processes can be thought of as a renal protective agent and/or a potential treatment tool for controlling renal damage. The objective of this research was to review the beneficial effects of bioactive natural compounds on kidney damage to reveal their efficacy as demonstrated in clinical studies. Methods: This systematic review is based on relevant studies focused on the impact of NPCs with therapeutic potential for kidney disease treatment in humans. Results: Clinical studies have evaluated NPCs as a different way to treat or prevent renal damage and appear to show some benefits in improving OS, inflammation, and antioxidant capacity, therefore making them promising therapeutic tools to reduce or prevent the onset and progression of KD pathogenesis. Conclusions: This review shows the promising clinical properties of NPC in KD therapy. However, more robust clinical trials are needed to establish their safety and therapeutic effects in the area of renal damage.

EUDESMANE SESQUITERPENE LACTONES OF THE GENUS INULA AND THEIR BIOLOGICAL ACTIVITY

Sesquiterpene lactones (SL) are widely distributed in nature (formed biosynthetically in plants from farnesyl pyrophosphate) and are a structurally diverse class of terpenoids with 15 carbon atoms in the skeleton and, in addition to the lactone cycle, can contain various functional groups. Some of them exhibit biological activity both in a rather wide range and in relation to a specific target. An increase in the number of undescribed natural plant compounds of this class, as well as detection in various plant species, opens up new possibilities for their use for the purposes of medical chemistry, phytochemistry, pharmacognosy, chemotaxonomy, and related fields. Using the example of SL of the eudesmane structural type found in plants of the genus Inula, this review attempts to show the relevance of studies of such compounds that investigate the mechanism of action on various biological models, including the goal of developing new effective antitumor agents.

Overview of the Antioxidant and Anti-Inflammatory Activities of Selected Plant Compounds and Their Metal Ions Complexes

Numerous plant compounds and their metal-ion complexes exert antioxidative, anti-inflammatory, anticancer, and other beneficial effects. This review highlights the different bioactivities of flavonoids, chromones, and coumarins and their metal-ions complexes due to different structural characteristics. In addition to insight into the most studied antioxidative properties of these compounds, the first part of the review provides a comprehensive overview of exogenous and endogenous sources of reactive oxygen and nitrogen species, oxidative stress-mediated damages of lipids and proteins, and on protective roles of antioxidant defense systems, including plant-derived antioxidants. Additionally, the review covers the anti-inflammatory and antimicrobial activities of flavonoids, chromones, coumarins and their metal-ion complexes which support its application in medicine, pharmacy, and cosmetology.