Promising Phytochemicals Research Articles

Phytochemicals Neogitogenin and Samogenin Hold Potentials for Hepatocyte Growth Factor Receptor-Targeted Cancer Treatment.

Protein kinases are key targets for cancer therapies, with the c-Met receptor tyrosine kinase (MET) and its ligand, hepatocyte growth factor, playing a role in various cancers, including non-small cell lung cancer, gastric cancer, and hepatocellular carcinoma. Although small-molecule inhibitors have been designed to target MET, the development of drug resistance remains a significant challenge to advancing therapeutic strategies. In this study, we employed virtual screening of plant-based compounds sourced from the IMPPAT 2.0 databank to identify potent inhibitors of MET. Preliminary filtering based on the physicochemical parameters following Lipinski's rule of five and pan-assay interference compounds criteria were applied to prioritize hits. Subsequent molecular docking, pharmacokinetic evaluation, prediction of activity spectra for biologically active substances, and specificity assessments facilitated the identification of two promising phytochemicals, neogitogenin and samogenin. Both phytochemicals exhibited considerable drug-like properties with notable binding affinity and selectivity toward MET. Molecular dynamics simulation studies showed the conformational stability of MET with neogitogenin and samogenin. Taken together, these findings suggest that neogitogenin and samogenin hold potential as lead molecules for the development of MET-targeted therapeutics. We call for further evaluations of these phytochemicals in preclinical and experimental studies for anticancer drug discovery and development.

Insights into Osteogenesis Induced by Crude Brassicaceae Seeds Extracts: A Role for Glucosinolates.

Background/Objectives: Crude extracts from the Brassica genus have recently emerged as promising phytochemicals for preventing bone loss. While the most documented evidence suggests that their general biological activity is due to glucosinolates' (GLSs') hydrolysis products, the direct activity of GLSs is beginning to be uncovered. However, the contribution of GLSs to the bone-sparing activity of crude Brassicaceae extracts has seldom been addressed. Here, we aimed to gain insights into this gap by studying in the same in vitro model of human osteogenesis the effect of two Brassica seed extracts (Eruca sativa and Lepidium sativum) obtained from defatted seed meals, comparing them to the isolated GLSs most represented in their composition, glucoerucin (GER) and glucotropaeolin (GTL), for Eruca sativa and Lepidium sativum, respectively. Methods: Osteogenic differentiation of human mesenchymal stromal cells (hMSCs) was assessed by alizarin red staining assay and real-time PCR, respectively, evaluating mineral apposition and mRNA expression of specific osteogenic genes. Results: Both Brassica extracts and GLSs increased the osteogenic differentiation, indicating that the stimulating effect of Brassica extracts can be at least partially attributed to GLSs. Moreover, these data extend previous evidence of the effect of unhydrolyzed glucoraphanin (GRA) on osteogenesis to other types of GLSs: GER and GTL. Notably, E. sativa extract and GTL induced higher osteogenic stimulation than Lepidium sativum extract and GER, respectively. Conclusions: Overall, this study expands the knowledge on the possible application of Brassica-derived bioactive molecules as natural alternatives for the prevention and treatment of bone-loss pathologies.

Emerging Phytochemicals to Treat Leishmaniasis: A Review of Experimental Studies from 2011 to 2021

: Leishmaniasis is a protozoan disease caused by a parasite from the genus Leishmania. It is known as a neglected tropical disease by WHO and is the second-leading cause of death by parasites after malaria. Chemotherapy is the only effective way to control the disease, but treatment options for leishmaniasis are limited. The majority of the drugs are costly, have serious side effects and necessitate hospitalisation. The lack of an effective vaccine, in addition to the emergence of resistance to currently available drugs, has all been raised as major concerns, especially in endemic areas of developing countries. Phytochemicals might contribute to the development of novel and effective drugs for the treatment of leishmaniasis by providing selectively targeted intervention in parasites. Many phytochemicals (quinones, alkaloids, terpenes, saponins, phenolics) and their derivatives are quite active against diverse groups of pathogens, such as viruses, bacteria, fungi and parasites. To date, many phytochemicals have shown potent anti-leishmanial activity with highly selective mode of action. However, due to a lack of interaction between academician and pharma industries none of them has undergone the clinical assessment. The present review will analyse the most promising phytochemicals and their synthetic compounds, which have shown antileishmal activity in in-vitro and subsequently in animal studies from 2011-2021. These phytochemicals are apigenin, hydroxyflavanone, Epigallocatechin-O-3 gallate, caffeic acid, α-bisabolol, β-caryophyllene, ursolic acid, quinones, which have shown notable anti-leishmanial activities in several independent studies.

Screening of Some Ayurvedic Phytochemicals to Identify Potential Inhibitors against SARS-CoV-2 Mpro by In Silico Computational Approach

Background: The classical drug discovery approach demands more than a decade of strenuous exploration and substantial monetary or economic support, which is difficult in pandemic conditions, such as COVID-19. Methods: The main purpose of this work was to ascertain the best inhibitors to combat the SARS-CoV-2 Mpro (PDB ID: 6LU7) target. To achieve this, we conducted a molecular docking screening of 35 phytochemicals from eight different medicinal plants. Using a structure-based drug design of molecular docking, we studied the binding affinities and found 35 molecules that showed greater or identical affinity towards the target than the N3 inhibitor. Additionally, we conducted MD simula-tions for the 6LU7-schaftoside complex. Results: The docking analysis has identified several promising phytochemicals with great binding attraction towards the key target. The phytoconstituent, schaftoside (-8.7 kcal/mol), demonstrated the most binding attraction with the target via 6 conventional hydrogen bonds. Additionally, 2'-O-methyl cajanone (-8.3 kcal/mol), isoschaftoside (-8.0 kcal/mol), cajaflavonone (-8.0 kcal/mol), and co-crystal N3 inhibitor (-7.8 kcal/mol) also displayed significant binding affinity. Interestingly, schaftoside and 2’-O-methyl cajanone showed the most promising activities with their low binding energies. Conclusion: After thorough analysis, some compounds were found on elite docking sites that re-sembled drugs and had a harmless ADMET profile. Based on the study, it can be concluded that the compounds mentioned earlier possess the ability to be reused as potent inhibitors against the COVID-19 pandemic.

Natural plant-derived terpenes: antioxidant activity and antibacterial properties against foodborne pathogens, food spoilage and lactic acid bacteria

The objective of this study was to conduct an in vitro examination of the antioxidant and the antibacterial activities of thymol, carvacrol, linalool, and cinnamaldehyde to evaluate their potential applications in strategies aimed at maintaining food nutritional quality and enhancing food shelf life. The investigation included five common potentially foodborne pathogens (Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Listeria monocytogenes, and Salmonella typhimurium), two less-studied food spoilage bacteria (Shewanella putrefaciens and Brochothrix thermosphacta), and four pro-technological bacteria (Lactobacillus plantarum, Lactobacillus rhamnosus, Lactobacillus casei, and Lactobacillus fermentum), associated with food contamination, spoilage, and technology, respectively. Carvacrol and thymol showed the highest antiradical activity, scavenging 50 % of DPPH and ABTS radicals at concentrations in the order of units and hundredths of mmoles/L, respectively. Carvacrol, thymol and cinnamaldehyde showed the highest antibacterial efficacy. Spoilage bacteria (IC50s=0.35–0.75 mM) were more sensitive than pathogens (IC50s=0.85–2.35 mM), in particular the highest sensitivity was observed in S. putrefaciens, with IC50 in the order of tenths of mmoles/L. Carvacrol, thymol and cinnamaldehyde resulted in a similar IC50s in pathogens, except for cinnamaldehyde against P. aeruginosa. In contrast, 90 % inhibition of growth was achieved with the following order of efficacy: cinnamaldehyde>thymol>carvacrol. Lactobacilli exhibited greater resistance compared to that of spoilage bacteria and pathogens. All bacterial strains showed minimal sensitivity (very low % of growth inhibition) to linalool. Due to their antioxidant and antibacterial properties, thymol and carvacrol could be considered as promising phytochemicals for preserving food and extending its shelf life.

Molecular docking, QSAR, and simulation analyses of EGFR-targeting phytochemicals in non-small cell lung cancer

Non-small cell lung carcinoma (NSCLC) is one of the prominent categories of cancer worldwide. It is primarily linked to mutations in the EGFR kinase domain, leading to being effectively controlled by specific allosteric inhibitors. However, current allosteric inhibitors have limited efficacy and potential resistance, leading to a need for alternative treatments. Therefore, this study aimed to identify phytochemicals from medicinal plants that can potentially be used as therapeutic agents that can inhibit the growth of NSCLC cells harboring the mutant EGFR kinase. A total of 4565 phytochemicals were selected from medicinal plants and screened by molecular docking, DFT calculation, ADMET analysis, QSAR analysis, molecular dynamics (MD) simulations, post simulation MM-GBSA, PCA, and DCCM analysis to find the potential compound that can inhibit the spread of lung cancer. The drug Alimta (pemetrexed disodium, CID 135410875), which is on the market today to inhibit the spread of lung cancer, was used as a control. After molecular docking, two compounds (kaempferol, CID 5280863, and epoxybergamottin, CID 9946625) showed higher binding affinity (-8.523 and -8.459 kcal/mol, respectively) and safety, and were further evaluated by MD simulations to analyze their stability. The two compounds exhibited stable interactions with the EGFR kinase protein, showing acceptable RMSD, RMSF, ligand RMSD, rGyr, MolSA, and SASA values, suggesting their potential as effective inhibitors of EGFR kinase activity. In conclusion, kaempferol (CID 5280863) and epoxybergamottin (CID 9946625) are promising phytochemicals that may inhibit the spread of NSCLC by targeting EGFR kinase.

Beyond Pharmaceuticals: Harnessing the Potential of Plant-based Compounds for Anti-inflammatory Therapy.

A complicated biological reaction of vascular tissues to damaging stimuli like infections, harmed cells, or irritants is called inflammation. Symptoms include redness, inflamed joints, stiffness, discomfort in the joints, and loss of joint function. NSAIDs are frequently used to treat inflammation. Sadly, these drugs raise the possibility of blood clots, which can result in heart attacks and strokes. Consequently, there is ongoing research focusing on developing potent anti-inflammatory drugs using natural ingredients. Natural products, due to their diverse chemical composition, offer a rich source for the development of novel medications. The treatment of various inflammation- related disorders heavily relies on a natural substance derived from medicinal plants. The objective of the present study is to assemble information on potential parts of the plants or phytochemicals derived from medicinal plants used on inflammatory models, employing state-ofthe- art scientific methodologies. In this study, state-of-the-art scientific methodologies are utilized to investigate the effects of phytochemicals derived from medicinal plants. Relevant data is collected, focusing on the examination of these phytochemicals in experimental models of inflammation. The study aims to collect thorough data on potential plant parts or promising phytochemicals derived from medicinal plants that have been evaluated using advanced scientific techniques in the realm of inflammation models. This compilation will offer valuable insights into their potential as anti-inflammatory agents. The findings have the potential to contribute to the development of new and improved anti-inflammatory medications with fewer or no adverse effects compared to current treatments. While many of these studies hold academic interest only a few are accepted into clinical trials. Numerous phytoconstituents have been identified for exhibiting diverse pharmacological actions.

Exploring the Hepatoprotective Potential of Plants: A Comprehensive Review

The liver is an important organ that aids in the metabolism and elimination of xenobiotics from the body. Liver injury or malfunction is a serious public health issue that affects not only doctors and nurses, but also the pharmaceutical business and drug regulatory bodies. Excessive alcohol use, toxic chemicals (particular antibiotics, chemotherapeutic drugs, carbon tetrachloride (CCL4), thioacetamide (TAA), and microorganisms all induce liver cell harm. In this scenario, the current synthetic medications to treat liver problems promote more liver damage. As a result, herbal drugs have grown in popularity and are widely used. For a long time, herbal remedies have been utilized to treat liver problems. There are a variety of herbal preparations on the market. The goal of this review is to compile information on promising phytochemicals from medicinal plants that have been investigated in hepatotoxicity models utilizing cutting-edge scientific methods.

The role of current synthetic and possible plant and marine phytochemical compounds in the treatment of acne.

Acne is a long-standing skin condition characterized by plugged hair follicles due to the accumulation of dead skin cells, sebum, and Propionibacterium acnes (P. acnes) bacteria, causing inflammation, and the formation of pimples or lesions. Acne was recognized in the ancient times by the ancient Egyptians, Greeks, and Romans. Since ancient times, folk medicine from different cultures have comprised herbal and natural products for the treatment of acne. Current acne medications include antibiotics, keratolytics, corticosteroids, in addition to hormonal therapy for women. However, these conventional drugs can cause some serious side effects. And therefore, seeking new safe treatment options from natural sources is essential. Plants can be a potential source of medicinal phytochemicals which can be pharmacologically active as antibacterial, antioxidant, anti-inflammatory, keratolytic and sebum-reducing. Organic acids, obtained from natural sources, are commonly used as keratolytics in dermatology and cosmetology. Most of the promising phytochemicals in acne treatment belong to terpenes, terpenoids, flavonoids, alkaloids, phenolic compounds, saponins, tannins, and essential oils. These can be extracted from leaves, bark, roots, rhizomes, seeds, and fruits of plants and may be incorporated in different dosage forms to facilitate their penetration through the skin. Additionally, medicinal compounds from marine sources can also contribute to acne treatment. This review will discuss the pathogenesis, types and consequences of acne, side effects of conventional treatment, current possible treatment options from natural sources obtained from research and folk medicine and possible applied dosage forms.

Prenylated isoflavonoids from Fabaceae against the NorA efflux pump in Staphylococcus aureus

Overexpression of NorA efflux pumps plays a pivotal role in the multidrug-resistance mechanism in S. aureus. Here, we investigated the activities of prenylated isoflavonoids, present in the legume plant family (Fabaceae), as natural efflux pump inhibitors (EPIs) in fluoroquinolone-resistant S. aureus. We found that four prenylated isoflavonoids, namely neobavaisoflavone, glabrene, glyceollin I, and glyceollin III, showed efflux pump inhibition in the norA overexpressing S. aureus. At sub-inhibitory concentrations, neobavaisoflavone (6.25 µg/mL, 19 µM) and glabrene (12.5 µg/mL, 39 µM), showed up to 6 times more Eth accumulation in norA overexpressing S. aureus than in the control. In addition, these two compounds boosted the MIC of fluoroquinolones up to eightfold. No fluoroquinolone potentiation was observed with these isoflavonoids in the norA knockout strain, indicating NorA as the main target of these potential EPIs. In comparison to the reported NorA EPI reserpine, neobavaisoflavone showed similar potentiation of fluoroquinolone activity at 10 µM, higher Eth accumulation, and less cytotoxicity. Neobavaisoflavone and glabrene did not exhibit membrane permeabilization effects or cytotoxicity on Caco-2 cells. In conclusion, our findings suggest that the prenylated isoflavonoids neobavaisoflavone and glabrene are promising phytochemicals that could be developed as antimicrobials and resistance-modifying agents to treat fluoroquinolone-resistant S. aureus strains.

Natural Substances vs. Approved Drugs in the Treatment of Main Cardiovascular Disorders-Is There a Breakthrough?

Cardiovascular diseases (CVDs) are a group of diseases with a very high rate of morbidity and mortality. The clinical presentation of CVDs can vary from asymptomatic to classic symptoms such as chest pain in patients with myocardial infarction. Current therapeutics for CVDs mainly target disease symptoms. The most common CVDs are coronary artery disease, acute myocardial infarction, atrial fibrillation, chronic heart failure, arterial hypertension, and valvular heart disease. In their treatment, conventional therapies and pharmacological therapies are used. However, the use of herbal medicines in the therapy of these diseases has also been reported in the literature, resulting in a need for critical evaluation of advances related to their use. Therefore, we carried out a narrative review of pharmacological and herbal therapeutic effects reported for these diseases. Data for this comprehensive review were obtained from electronic databases such as MedLine, PubMed, Web of Science, Scopus, and Google Scholar. Conventional therapy requires an individual approach to the patients, as when patients do not respond well, this often causes allergic effects or various other unwanted effects. Nowadays, medicinal plants as therapeutics are frequently used in different parts of the world. Preclinical/clinical pharmacology studies have confirmed that some bioactive compounds may have beneficial therapeutic effects in some common CVDs. The natural products analyzed in this review are promising phytochemicals for adjuvant and complementary drug candidates in CVDs pharmacotherapy, and some of them have already been approved by the FDA. There are insufficient clinical studies to compare the effectiveness of natural products compared to approved therapeutics for the treatment of CVDs. Further long-term studies are needed to accelerate the potential of using natural products for these diseases. Despite this undoubted beneficence on CVDs, there are no strong breakthroughs supporting the implementation of natural products in clinical practice. Nevertheless, they are promising agents in the supplementation and co-therapy of CVDs.

Integrating In Vitro and In Silico Approaches to Assess Monotheca buxifolia Plant Extract against Rhipicephalus (Boophilus) microplus and Sarcoptes scabiei.

Tick and mite infestations pose significant challenges to animal health, agriculture, and public health worldwide. The search for effective and environmentally friendly acaricidal agents has led researchers to explore natural alternatives. In this study, we investigated the acaricidal potential of the Monotheca buxifolia plant extract against Rhipicephalus microplus ticks and Sarcoptes scabiei mites. Additionally, we employed a computational approach to identify phytochemicals from the extract that could serve as drug candidates against these ectoparasites. The contact bioassay results demonstrated that the M. buxifolia plant extract exhibited significant efficacy against R. microplus and S. scabiei, with higher concentrations outperforming the positive control acaricide permethrin in terms of mite mortality. Time exposure to the extract also showed a positive correlation with better lethal concentration (LC50 and LC90) values. Similarly, the adult immersion test revealed a notable inhibition of tick oviposition via the plant extract, especially at higher concentrations. The two-protein primary structure, secondary structure and stability were predicted using the Expasy's ProtParam server, SOPMA and SUSUI server, respectively. Using Homology modeling, the 3D structure of the protein was obtained and validated through the ERRAT server, and active sites were determined through the CASTp server. The docking analysis revealed that Alpha-Amyrenyl acetate and alpha-Tocopherol exhibited the highest docking scores for S. scabiei and R. microplus aspartic protease proteins, respectively. These phytochemicals demonstrated strong binding interactions, suggesting their potential as acaricidal drug candidates. In conclusion, the M. buxifolia plant extract displayed significant acaricidal activity against R. microplus and S. scabiei. Moreover, the computational approach identified promising phytochemicals that could serve as potential drug candidates for controlling these ectoparasites.

Identification of a novel combination treatment strategy in clear cell renal cell carcinoma stem cells with shikonin and ipilimumab.

Management of clear cell renal cell carcinoma (ccRCC) has changed rapidly in recent years with the advent of immune checkpoint inhibitors (ICIs). However, only a limited number of patients can sustainably respond to immune checkpoint inhibitors and many patients develop resistance to therapy, creating an additional need for therapeutic strategies to improve the efficacy of systemic therapies. Binding probability and target genes prediction using online databases, invasion, migration, and apoptosis assays as well as the inhibition of cancer stem cells (CSCs) markers in ccRCC cell lines were used to select the most promising phytochemicals (PTCs). Mixed lymphocyte tumor cell culture (MLTC) system and flow cytometry were performed to confirm the potential combination strategy. The potential immunotherapeutic targets and novel CSC markers were identified via the NanoString analysis. The mRNA and protein expression, immune signatures as well as survival characteristics of the marker in ccRCC were analyzed via bioinformation analysis. Shikonin was selected as the most promising beneficial combination partner among 11 PTCs for ipilimumab for the treatment of ccRCC patients due to its strong inhibitory effect on CSCs, the significant reduction of FoxP3+ Treg cells in peripheral blood mononuclear cells (PBMCs) of patients and activation of the endogenous effector CD3+CD8+ and CD3+CD4+ T cells in response to the recognition of tumor specific antigens. Based on NanoString analysis VCAM1, CXCL1 and IL8 were explored as potential immunotherapeutic targets and novel CSC markers in ccRCC. The expression of VCAM1 was higher in the tumor tissue both at mRNA and protein levels in ccRCC compared with normal tissue, and was significantly positively correlated with immune signatures and survival characteristics in ccRCC patients. We propose that a combination of shikonin and ipilimumab could be a promising treatment strategy and VCAM1 a novel immunotherapeutic target for the treatment of ccRCC.

Molecular docking analysis of PPARγ with phytochemicals from Moroccan medicinal plants.

PPARγ agonists play a crucial role in regulating metabolic homeostasis for treating type-2 diabetes (T2D). Due to the adverse side effects associated with thiazolidinediones, a class of PPARγ agonists, there is a growing interest in identifying natural compounds from medicinal plants that have the potential to bind PPARγ. In this study, we extensively investigated Moroccan phytochemicals using computational structure-based screening with the crystal structure of the PPARγ ligand-binding domain (PDB ID: 7awc) to discover novel phytochemicals targeting PPARγ. The docking results of 540 Moroccan phytochemicals were integrated into online databases for further exploitation through in-depth studies. Drug-likeness analysis was performed to assess the phytochemicals drug-like properties. Two promising phytochemicals, 3,4-dicaffeoylquinic acid and Chlorogenic acid, were identified, both exhibiting high docking affinity and unique binding site interactions compared to the established PPARγ full agonist, rosiglitazone. Molecular dynamics simulations of 100 ns were conducted to examine the stability of the complexes formed by both compounds within the PPARγ active site, and their dynamic behavior was compared to the reference structure of PPARγ alone and with rosiglitazone. Binding free energy calculations demonstrated that 3,4-dicaffeoylquinic acid and Chlorogenic acid exhibited higher binding free energy than the reference agonist, suggesting their potential as candidates for experimental validation in future drug discovery efforts targeting PPARγ for the treatment of T2D and metabolic syndrome.

Exploration of the molecular mechanism of tea polyphenols against pulmonary hypertension by integrative approach of network pharmacology, molecular docking, and experimental verification.

Pulmonary hypertension, a common complication of chronic obstructive pulmonary disease, is a major global health concern. Green tea is a popular beverage that is consumed all over the world. Green tea's active ingredients are epicatechin derivatives, also known as "polyphenols," which have anti-carcinogenic, anti-inflammatory, and antioxidant properties. This study aimed to explore the possible mechanism of green tea polyphenols in the treatment of pulmonary hypertension using network pharmacology, molecular docking, and experimental verification. A total of 316 potential green tea polyphenols-related targets were obtained from the PharmMapper, SwissTargetPrediction, and TargetNet databases. A total of 410 pulmonary hypertension-related targets were predicted by the CTD, DisGeNET, pharmkb, and GeneCards databases. Green tea polyphenols-related targets were hit by the 49 targets associated with pulmonary hypertension. AKT1 and HIF1-α were identified through the FDA drugs-target network and PPI network combined with GO functional annotation and KEGG pathway enrichment. Molecular docking results showed that green tea polyphenols had strong binding abilities to AKT1 and HIF1-α. In vitro experiments showed that green tea polyphenols inhibited the proliferation and migration of hypoxia stimulated pulmonary artery smooth muscle cells by decreasing AKT1 phosphorylation and downregulating HIF1α expression. Collectively, green tea polyphenols are promising phytochemicals against pulmonary hypertension.

Medicinal plant molecules against hepatitis C virus: Current status and future prospect.

Hepatitis C virus (HCV), a global malady, causes acute and chronic hepatitis leading to permanent liver damage, hepatocellular carcinoma, and death. Modern anti-HCV therapies are efficient, but mostly inaccessible for residents of underdeveloped regions. To innovate more effective treatments at affordable cost, medicinal plant-based products need to be explored. The aim of this article is to review plant constituents in the light of putative anti-HCV mechanisms of action, and discuss existing problems, challenges, and future directions for their potential application in therapeutic settings. One hundred sixty literatures were collected by using appropriate search strings via scientific search engines: Google Scholar, PubMed, ScienceDirect, and Scopus. Bibliography was prepared using Mendeley desktop software. We found a substantial number of plants that were reported to inhibit different stages of HCV life cycle. Traditional medicinal plants such as Phyllanthus amarus Schumach. and Thonn., Eclipta alba (L.) Hassk., and Acacia nilotica (L.) Delile exhibited strong anti-HCV activities. Again, several phytochemicals such as epigallocatechin-3-gallate, honokilol, punicalagin, and quercetin have shown broad-spectrum anti-HCV effect. We have presented promising phytochemicals like silymarin, curcumin, glycyrrhizin, and camptothecin for nanoparticle-based hepatocyte-targeted drug delivery. Nevertheless, only a few animal studies have been performed to validate the anti-HCV effect of these plant products. Again, insufficient clinical evaluation of the safety and effectiveness of herbal medications remain a problem. Selected plants products could be developed as novel therapeutics for HCV patients only after scrupulous evaluation of their safety and efficacy in a clinical set-up.

Raphanus sativus functional potential: Impact of the analytical extraction technique on the bioaccessibility interpretation

AbstractRadishes (Raphanus sativus L.) are cruciferous vegetables with remarkable nutraceutical properties given their distinctive isothiocyanates (ITCs) profile. These compounds are formed after glucosinolates‐Myrosinase enzymolysis. Although it is important to characterize radishes' ITCs levels, it is also necessary to evaluate the bioactive compounds' physiological fate after radishes ingestion. To do so, the extraction techniques should adapt to such conditions of high aqueous environment. In this work, we studied the bioaccessibility of ITCs and indole‐3‐carbinol (I3C) in radishes taproots considering the analytical implications of this biological process. Results showed that ITCs and indole profiles in the radish's taproots after aqueous‐myrosinase hydrolysis followed by Dispersive Liquid‐Liquid Microextraction were distinctively different from other reports. After in vitro digestion, raphasatin showed the highest bioaccessibility despite its low quantitative yields. Notably, I3C and S‐Sulforaphene become promising phytochemicals, due to their bioaccessibility and their considerable remaining amounts after digestion.

Mechanisms of Action of Fruit and Vegetable Phytochemicals in Colorectal Cancer Prevention.

Colorectal cancer (CRC) is the third most common cancer worldwide and its incidence is expected to increase by almost 80% by 2030. CRC apparition is related to poor diet, mainly due to low consumption of phytochemicals present in fruits and vegetables. Hence, this paper reviews the most promising phytochemicals in the literature, presenting scientific evidence regarding potential CRC chemopreventive effects. Moreover, this paper reveals the structure and action of CRC mechanisms that these phytochemicals are involved in. The review reveals that vegetables rich in phytochemicals such as carrots and green leafy vegetables, as well as some fruits such as pineapple, citrus fruits, papaya, mango, and Cape gooseberry, that have antioxidant, anti-inflammatory, and chemopreventive properties can promote a healthy colonic environment. Fruits and vegetables in the daily diet promote antitumor mechanisms by regulating cell signaling and/or proliferation pathways. Hence, daily consumption of these plant products is recommended to reduce the risk of CRC.

Compounds from myrtle flowers as antibacterial agents and SARS-CoV-2 inhibitors: In-vitro and molecular docking studies

Plants and their related phytochemicals play a key role in the treatment of bacterial and viral infections, which inspire scientists to design and develop more efficient drugs starting from the phytochemical active scaffold. This work aims to characterize the chemical compounds of Myrtus communis essential oil (EO) from Algeria and to evaluate its in vitro antibacterial effect, as well as the in silico anti-SARS-CoV-2 activity. The chemical profile of hydrodistilled EO from myrtle flowers was determined using GC/MS analysis. The results showed qualitative and quantitative fluctuations and 54 compounds were identified including the main components: α-pinene (48.94%) and 1,8-cineole (28.3%) whereas other minor compounds were detected. The in vitro antibacterial activity of myrtle EO against Gram-negative bacteria was carried out by using the disc diffusion method. The best inhibition zone values ranged between 11 and 25 mm. The results revealed that Escherichia coli (25 mm), Klebsiella oxytoca (20 mm) and Serratia marcescens (20 mm) are the most susceptible strains to the EO which is endowed with a bactericidal effect. Furthermore, the antibacterial and anti-SARS-CoV-2 activities were investigated by the means of molecular docking (MD) study, in addition to ADME(Tox) analysis. The phytochemicals were docked against four targets: E. coli topoisomerase II DNA gyrase B (PDB: 1KZN), SARS-CoV-2 Main protease (PDB: 6LU7), Spike (PDB: 6ZLG) and angiotensin-converting enzyme II ACE2 (PDB: 1R42). The MD investigation revealed that 1,8-cineole could be the main phytochemical associated with the antibacterial activity of EO; s-cbz-cysteine, mayurone and methylxanthine were found the most promising phytochemicals against SARS-CoV-2; The ADME(Tox) analysis has shown their good druggability with no Lipinski’s rule violation.

GC–MS screening of the phytochemical composition of Ziziphus honey: ADME properties and in vitro/in silico study of its antimicrobial activity

A revival interest has been given to natural products as sources of phytocompounds to be used as alternative treatment against infectious diseases. In this context, we aimed to investigate the antimicrobial potential of Ziziphus honey (ZH) against twelve clinical bacterial strains and several yeasts and molds using in vitro and computational approaches. The well-diffusion assay revealed that ZH was able to induce growth inhibition of most Gram-positive and Gram-negative bacteria. The high mean growth inhibition zone (mGIZ) was recorded in E. coli (Clinical strain, 217), S. aureus followed by E. coli ATCC 10536 (mGIZ values: 41.00 ± 1 mm, 40.67 ± 0.57 mm, and 34.67 ± 0.57 mm, respectively). The minimal bactericidal concentrations (MBCs) and minimal fungicidal concentration values (MFCs) from approximately 266.33 mg/mL to over 532.65 mg/mL. Molecular docking results revealed that the identified compounds maltose, 2-furoic acid, isopropyl ester, 2,4-imidazolidinedione, 5-(2-methylpropyl)-(S)- and 3,4,5-trihydroxytoluene, S-Methyl-L-Cysteine, 2-Furancarboxylic acid, L-Valine-N-ethoxycarbonyl, Hexanoic acid, 3,5,5-trimethyl-, Methyl-beta-D-thiogalactoside, gamma-Sitosterol, d-Mannose, 4-O-Methylmannose, 2,4-Imidazolidinedione, 5-(2-methylpropyl)- (S) were found to have good affinity for targeted receptor, respectively. Through a 100-ns dynamic simulation research, binding interactions and stability between promising phytochemicals and the active residues of the studied enzymes were confirmed. The ADMET profiling of all identified compounds revealed that most of them could be qualified as biologically active with good absorption and permeation. Overall, the results highlighted the efficiency of ZH against the tested clinical pathogenic strains. The antimicrobial potential and the potency displayed by the identified compounds could imply their further pharmacological applications. Communicated by Ramaswamy H. Sarma