In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2.

The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research laboratories continue to focus on developing drugs to treat this infection because this disease has developed into a global pandemic with an extremely limited number of specific treatments available. Natural herbal remedies have long been used to treat illnesses in a variety of cultures. Modern medicine has achieved success due to the effectiveness of traditional medicines, which are derived from medicinal plants. The objective of this study was to determine whether components of natural origin from Iranian medicinal plants have an antiviral effect that can prevent humans from this coronavirus infection using the most reliable molecular docking method; in our case, we focused on the main protease (Mpro) and a receptor-binding domain (RBD). The results of molecular docking showed that among 169 molecules of natural origin from common Iranian medicinal plants, 20 molecules (chelidimerine, rutin, fumariline, catechin gallate, adlumidine, astragalin, somniferine, etc.) can be proposed as inhibitors against this coronavirus based on the binding free energy and type of interactions between these molecules and the studied proteins. Moreover, a molecular dynamics simulation study revealed that the chelidimerine-Mpro and somniferine-RBD complexes were stable for up to 50 ns below 0.5 nm. Our results provide valuable insights into this mechanism, which sheds light on future structure-based designs of high-potency inhibitors for SARS-CoV-2.

The use of silicon and mycorrhizal fungi to mitigate changes in licorice leaf micromorphology, chlorophyll fluorescence, and rutin content under water-deficit conditions.

In this study, the effects of water-deficit conditions, silicon (Si) fertilizer (300 ppm), and arbuscular mycorrhizal (AM) inoculation by Claroiedoglomus etunicatum were evaluated on several features of licorice (Glycyrrhiza glabra L.). The measurable features were photosynthetic parameters, rutin content in aerial parts, and leaf micromorphology. Drought was administered at five levels determined by the percentage of field capacity (FC), i.e. 100, 80, 60, 40, and 20% of FC. Leaf extracts were utilized for measuring rutin content (via HPLC), and photosynthetic pigments; measurement of stomatal density, and trichome analysis were performed by scanning electron microscopy (SEM). Under severe drought stress, leaf area decreased by 50.84%, compared to well-irrigated plants. A significant decrease in leaf numbers (32.52%) was observed because of deficit irrigation. AM and Si improved chlorophyll fluorescence, which corresponded to the maximum efficiency of photosystem II. Rutin content decreased significantly under deficit irrigation. Also, the integration of AM and Si treatments positively affected rutin quantity under various irrigation regimes. Under moderate stress (60% FC), using AM and/or Si treatments reduced the stomatal length by 61.22 and 52.98%, respectively. Interestingly, a significant reduction in stomatal density towards control was observed as a result of the integrated treatments of Si and AM (58.28% at W20 and 59.82% at W100), which helped plants reduce water loss when facing drought stress. Principal component analysis (PCA) showed that photosynthetic pigments, chlorophyll fluorescence, and rutin changed quantitatively under moderate drought stress, while more variations were observed in leaf epidermal micromorphology under severe drought stress. These findings revealed that Si and AM, by exogenous application, synergistically mitigated the effects of drought stress on licorice.

Adaptation of Glycyrrhiza glabra L. to water deficiency based on carbohydrate and fatty acid quantity and quality.

Water deficit affects agricultural systems negatively globally. This research objective was to mitigate drought's detrimental effects on plants metabolite profiling by utilizing biofertilizers and mineral nutrition. The carbohydrate content and fatty acid profile of Licorice (Glycyrrhiza glabra) were assessed under Silicon (Si) nutrition, Claroiedoglomus etunicatum inoculation (F), and drought stress (100, 80, 60, 40, and 20% of field capacity (FC)). Results showed that Si application increased total sugar content under severe drought levels (20 and 40% FC) and made it reach 12.41 and 12.63 g/100 g DW, respectively. Sucrose, as the predominant sugar of licorice, was at its highest level (13.1 g/100 g DW) in response to integrated values of F and Si (60% FC). Gas chromatography-mass spectrometry showed that the majority of fatty acid components in plants were 9-Octadecenoic acid (8.72-71.27%), 9,12-Octadecadienoic acid (0.1-56.43%), Hexadecanoic acid (12.84-30.59%), Octadecanoic acid (6.9-15.3%), Docosanoic acid (0.57-2.77%), Eicosanoic acid (1.07-2.64%), and 7-Hexadecenoic acid (0.26-2.62%). Since a lower omega6/omega3 ratio represents a healthier product, the lowest ratio (0.25%) was observed in well-watered inoculated plants. Also, severe drought-treated plants under integrated Si and F applications showed a low omega6/omega3 ratio (1.88%). In conclusion, Si and F improved synergistically the carbohydrate content and fatty acid profile in plants, despite the drought stress.

Eco-friendly 'ochratoxin A' control in stored licorice roots - quality assurance perspective.

According to toxicity data, ochratoxin A (OTA) is the second most important mycotoxin and is produced by Aspergillus and Penicillium. As a natural antifungal agent, clove essential oil (CEO) is a substance generally recognised as safe (GRAS) and shows strong activity against fungal pathogens. Here, we aimed to investigate the control efficacy of CEO in nano-emulsions (CEN) against OTA production in licorice roots and rhizomes during storage. The experiments were performed under simulated conditions of all four seasons (i.e. Spring, Summer, Autumn and Winter). Relative humidity (RH) and temperature were simulated in desiccators along with various salt solutions in incubators. Fresh licorice roots were immersed in CEN at various concentrations (150, 300, 600, 1200 and 2400 µl/l). Before utilising the nano-emulsions, we measured their polydispersity index and mean droplet size by the dynamic light scattering (DLS) technique. Also, the chemical composition of the CEO was determined using GC and GC-MS analyses. Sampling was carried out to monitor OTA once every five days. The samples were dried immediately and analysed by high-performance liquid chromatography (HPLC). Results showed that various concentrations of CEN inhibited the growth of fungi and OTA production. The most effective CEN concentrations were 1200 and 2400 µl/l, which reduced OTA production to 19 and 20 ppb under Winter and Autumn conditions, respectively. These results suggest an effective eco-friendly method for the storage of licorice to reduce postharvest fungal decay.

Phytotoxic Potential and Phenolic Profile of Extracts from Scrophularia striata.

A large number of plants produce secondary metabolites known as allelochemicals that are capable of inhibiting the germination of competitive species. This process is known as allelopathy and is mediated by several classes of chemicals, among which phenolic compounds are the most frequent. Thus, plant allelochemicals can be used to control weeds in agricultural systems. In the present work, we analyzed the phenolic profile and phytotoxic potential of different extracts (pure water or water: ethanol 50:50) from Scrophularia striata plants that were collected from two ecological regions in Iran (Pahleh and Lizan). The total polyphenolic content (TPC), as evaluated by the Folin-Ciocolteau method, ranged from 28.3 mg/g in the aqueous extract obtained from the Lizan ecotype to 39.6 mg/g in the hydroalcoholic extract obtained from the Pahleh ecotype. Moreover, HPLC analysis was aimed at determining the content of eight phenolic compounds, namely eugenol, rosmarinic acid, hesperetin, hesperedin, trans-ferulic acid, vanillin, and caffeic acid. According to the results, rosmarinic acid appeared to be the most abundant component. The phytotoxic activities of S. striata extracts were examined on the seed germination of a crop species, Lepidium sativum, and two weeds, Chenopodium album and Malva sylvestris. All extracts showed inhibitory effects on these species. The efficiency of these inhibitory effects depended on the type of plant species, origin, and concentration of extract. The highest phytotoxic activity was caused by approximately 1% concentration of extract. The most susceptible weed was M. sylvestris. The extracts that were obtained from the Pahleh ecotype, notably the hydroalcoholic ones, showed higher phytotoxicity against L. sativum, C. album and M. sylvestris. These results encourage further studies to support the use of S. striata as a source of bioherbicides.