Identification Of Active Compounds Research Articles

Phytochemical profiling, spectroscopic identification of active compounds, and mechanism of the anticandidal properties of Datura stramonium L. using SwissADMET prediction and molecular docking analysis

BackgroundDatura stramonium L., a wild-growing herb, has been traditionally used to treat various ailments, including toothache, asthma, rheumatism, epilepsy, and alopecia. Scientific evidence supports its anticancer, anti-inflammatory, anti-asthmatic, anticholinergic, antifungal, and antibacterial properties. AimThis study aimed to isolate, characterize, and identify the most potent anticandidal compounds inhibiting the growth of Candida spp., while also predicting their drug-likeness and toxicity profiles. MethodThe anticandidal activity of D. stramonium leaf extracts was assessed using the Agar well-diffusion method and minimum inhibitory concentration (MIC) was determined by the broth dilution method. The most active extract was selected for column chromatography. Different fractions were collected and screened against pathogenic Candida spp. The most active fraction was subjected to Gas chromatography-Mass spectrometry (GC-MS), Fourier Transform-Infrared Spectroscopy (FT-IR), and Nuclear Magnetic Resonance (NMR) analysis. Additionally, computational tools such as molecular docking and ADMET prediction provided further insights into the molecular interactions between the target enzymes. ResultsIn vitro anticandidal activity demonstrated that the ethyl acetate extract exhibited significant activity against human pathogenic Candida spp., with the highest zones of inhibition against Candida guilliermondii (20.33±0.56 mm), Candida tropicalis (16.33±0.58 mm), and Candida albicans (14.66±1.05 mm), with a minimum inhibitory concentration (MIC) value of 25 ug/ml. Additionally, the most potent fraction (F8) obtained from the Column revealed significant anticandidal activity. GC-MS analysis of the F8 fraction indicated the presence of 23 compounds, with the major compounds being Phthalic acid, di(2-propylpentyl) ester (Compound 1), Pentadecane (Compound 2), Octadecane (Compound 3), Benzoic acid, 3-Amino-5-Hydroxy-, Methyl ester (Compound 4), and 1,2-Benzenedicarboxylic acid, bis (2-ethylhexyl) ester (Compound 5). This study reports all 23 compounds from D. stramonium for the first time. Furthermore, NMR studies confirmed the presence of Phthalic acid, di(2-propylpentyl) ester as the most abundant compound, designated as compound 1. Finally, docking analysis revealed that compound 1 showed good binding affinities for the tested enzymes, with the highest binding scores of -7.084 Kcal/mol and -7.030 Kcal/mol with Lanosterol 14-alpha demethylase (PDB ID: 5JLC, 5TZ1). The results of the in silico pharmacokinetic and drug-likeness properties indicated that compound 1 is a potential anticandidal drug candidate. ConclusionThis study highlights that 23 compounds were reported from the leaf extract of D. stramonium for the first time. The findings suggest that compound 1 can be considered a new anticandidal drug candidate.

Evaluation of antioxidant, anti-inflammatory and cytotoxic potential of phytochemicals from Gymnostachyum febrifugum-an in vitro study

Gymnostachyum febrifugum an ethnomedicinal plant of Acanthaceae family is used to treat fever, ulcer and metrorrhagia. The current study aimed to determine the antioxidant, anti-inflammatory and cytotoxic potential of phytochemicals from methanolic leaf and root extracts of G. febrifugum. In addition, a preliminary phytochemical analysis was carried out using thin layer chromatography (TLC) and liquid chromatography-mass spectrometry (LC-MS). The study revealed significant antioxidant and anti-inflammatory activities of methanolic extracts of G. febrifugum roots compared to that of leaves. Also, a moderate in vitro cytotoxic effect of the root methanolic extracts was observed against human lung cancer cells. LC-MS analysis of the methanolic extract of root revealed the presence of 11 phytochemicals belonging to classes of alkaloids, flavonoids, terpenoids and sugars, of which esculin, 6,7,10-trihydroxy-8-octadecenoic acid, piperlongumine, ardisiacrispin B and berbamine were detected in high abundance. Probably, these phytochemicals were responsible for the antioxidant, anti-inflammatory and cytotoxic potential of G. febrifugum. However further research on isolation and identification of active compounds is necessary to confirm these results.

A Review of the Therapeutical Perspective of Phytochemicals in the Treatment of HIV

Abstract: HIV/AIDS is one of the most widespread global diseases. It is caused by the human immunodeficiency virus (HIV), which leads to the development of acquired immunodeficiency syndrome (AIDS). In AIDS patients, the immune system progressively weakens, making them vulnerable to various infections and cancers. The virus can be transmitted through the exchange of bodily fluids such as blood, semen, vaginal fluid, and breast milk, where HIV can be found in both free virus particles and infected immune cells. Although drug resistance remains a challenge for HIV/AIDS treatment, researchers are exploring the use of natural substances in the development of anti-HIV drugs. Clinical trials based on plant-derived compounds are currently being conducted. Experimental research suggests that plants may have the potential to treat HIV. However, the identification of active compounds, testing of extracts, and creation of suitable bioassays are all complex processes. Natural product scientists face the challenge of separating these complicated extracts into their active components. Various phytochemicals found in Astragalus membranaceus Bunge, Chelidonium majus L, Combretum molle (R. Br. ex. G. Don.) Engl& Diels, Dittrichiaviscosa (L.) Greuter, Helichrysum populifolium, Hoodia gordonii (Masson) Sweet ex Decne, and Hypericumperf, have been investigated pharmacologically and pharmacokinetically. Further research is needed to optimize formulations and production in accordance with preclinical safety and efficacy studies.

Deciphering the anti-diabetic potential of Dipsacus asperoides root: Identification of active compounds and quality assessment

The plant Dipsacus asperoides C. Y. Cheng et T. M. A., has been traditionally utilized as a medicinal plant in China due to its roots known as “Dipsaci Radix”. It is suggested that Dipsaci Radix exhibits antihyperglycemic, hypolipidemic, and antioxidant properties, along with down-regulating effects on advanced glycation end-products (AGEs) formation. However, there are currently no reliable reports on the effective components derived from Dipsaci Radix for anti-diabetes. In this study, the methanol extract and its corresponding ethyl acetate (EA) fraction of Dipsaci Radix were investigated as potential natural sources of antidiabetic agents and antioxidants by in vivo methods. The existence of phenolic components in extract and fraction enhances their antioxidant and antidiabetic properties. This is evidenced by the fact that all isolated phenolic compounds exhibited such properties, with half of them (Compound 2, 4, 5, 8, 10) displaying multidirectional inhibitory effects. Quality evaluation of these active components using high performance liquid chromatography-ultraviolet (HPLC-UV) technology combined with grey relational analysis provides further information regarding the spectrum-effect relationship between active components and their activities. Among them, the presence of the active ingredient “5-O-caffeoylquinic acid” significantly contributes to the antidiabetic and antioxidant properties of Dipsaci Radix. This holds promising applications in traditional health products and cosmeceuticals.

The potential of Sonneratia caseolaris mangrove leaves extract as a bioactive food ingredient using various water extract

Background Sonneratia caseolaris, known as the red pidada, has been widely utilized by the Indonesian. S. caseolaris leaves contain various active compounds, contributing to their popularity in the treatment of various diseases. Mangrove leaves are also known to exhibit very high antioxidant activity. This study aims to assess the antioxidant activity of S . caseolaris leaves extracted using different solvents. The resulting extract was evaluated for antioxidant activity by the 2,2-diphenyl-1-picrylhydrazyl radical scavenging activity (DPPH) techniques. Methods Analysis of total flavonoids, total phenols, identification of active compounds with Liquid Chromatography High Resolution Mass Spectrometry (LC-HRMS), and bioinformatics were also carried out to obtain temporary conclusions about the antioxidant activity of S. caseolaris leaf extract. Results The results indicated that S. caseolaris leaves extracted with methanol and distilled water exhibited the highest antioxidant activity compared to other extracts. The analysis of total flavonoids and total phenols yielded results consistent with the antioxidant activity tests. LC-HRMS results identified three compounds in all S. caseolaris leaf extracts with antioxidant activity, namely Tempo, Choline, and Betaine. Tempo demonstrated a higher antioxidant activity than Choline and Betaine, as indicated by the binding affinity values in the bioinformatics analysis. Conclusions It is evident that S. caseolaris leaf extract has the potential to serve as an effective an antioxidant agent. Further research is needed to elucidate confirm the potential compounds in Sonneratia caseolaris leaves water extract interact with the target protein Keap1. S. caseolaris, in order to utilize them as active components in food and enhance antioxidant consumption among consumers.

Bioactivity evaluation and active compounds identification of Symphoricarpos orbiculatus as potential botanical herbicide.

Evaluation of herbicidal activity and identification of active compounds are important bases for the development of new botanical herbicides. This study confirmed that Symphoricarpos orbiculatus has high herbicidal activities against mono-dicotyledonous weeds, including Echinochloa crusgalli, Digitaria sanguinalis, Amaranthus retroflexus and Portulaca oleracea. By bioassay-guided isolation, 12 compounds were isolated and identified from S. orbiculatus for the first time, including iridoids: naucledal (K1), loganin (K2), loganigenin (K3), loganin acid (K4), glucologanin (K5) and vogeloside (K6), as well as flavonoids: quercetine (K7), luteolin (K8), nobiletin (K9), astragalin (K10), isorhamnetin 3-d-glucoside (K11) and rutin (K12). Biological assays showed that iridoids are the main active ingredients of S. orbiculatus. The compounds of K5 and K6 could inhibit both the root (IC50 = 37.54 and 38.91 μg mL-1, respectively) and shoot (IC50 = 42.78 and 45.72 μg mL-1, respectively) of Portulaca oleracea, which have a weeding toxicity similar to that of the commercialized plant-based herbicide pelargonic acid. In addition, the results of pot culture assay showed that S. orbiculatus ethanol extracts had high fresh weight control effect against Digitaria sanguinalis and P. oleracea at the concentration of 40 g L-1. After 7 days, both the soil treatment and the stem and leaf spray method resulted in severe leaf necrosis and significant leaf etiolation. Symphoricarpos orbiculatus and its herbicidal active compounds have the potential to develop into botanical herbicides, and are first reported in the present study. © 2024 Society of Chemical Industry.

A comprehensive study of Tianma Toutong Tablets from the dual dimensions of quality and efficacy using fingerprint techniques and network pharmacology

BackgroundThe quality of traditional Chinese medicine (TCM) is the prerequisite for ensuring its safe and effective clinical application. With the increasing popularity of TCM worldwide, the quality control of TCM products has become increasingly crucial. Tianma toutong tablet (TMTTT) is mainly used for migraine caused by external wind and cold, blood stasis, or deficiency of blood and nourishment. However, the mechanism of action of TMTTT is still unclear, and there has been a lack of in vitro antioxidant activity research and migraine treatment mechanism research. Therefore, it is urgent to establish a set of comprehensive and effective evaluation methods. Resultsthree fingerprint profiles were established using HPLC, UV, and DSC analysis methods, and established three digital parameters simple complexity index (SX), simple clarity index (SY), simple complexity clarity ratio (Sω), 22 batches of samples were evaluated using a comprehensive linear quantitative fingerprint method (CLQFM). In addition, the antioxidant activity of the samples was determined using the DPPH method, and the relationship between fingerprint peaks in different fingerprints and antioxidant capacity was explored using Pearson correlation coefficients. Finally, network pharmacological research was conducted to investigate the potential targets, compounds, and pathways involved in the treatment of migraines with TMTTT. The results showed that the 22 batches of samples were classified into different quality grades. TMTTT exhibited good antioxidant activity, the fingerprint-efficacy relationship showed that gastrodin, chlorogenic acid, ferulic acid, imperatorin and isoimperatorin had strong antioxidant capacity, providing directions for the identification of active compounds. A total of 36 core targets were identified and screened by network pharmacology, which AKT serine/threonine kinase 1 (AKT1), albumin (ALB), insulin (INS), tumor necrosis factor (TNF), prostaglandin-endoperoxide synthase 2 (PTGS2) and interleukin-6 (IL-6), and compounds such as β-sitosterol, chrysophanol, vanillin are the key to the treatment of migraine, providing references for subsequent clinical research and new drug development. Significance: This study examined the consistency of the quality of TMTTT and the mechanism of action in treating migraines from both quality and efficacy perspectives, providing a favorable direction for further research on TMTTT and offering new ideas for the quality control of TCM compound formulations.

Anthriscus sylvestris: An overview on Bioactive Compounds and Anticancer Mechanisms from a Traditional Medicinal Plant to Modern Investigation.

Anthriscus sylvestris (L.) Hoffm. Gen. is a biennial or perennial herb commonly found in China. It has a long history of use in traditional Chinese medicine to treat various ailments such as cough, gastric disorders, spleen deficiency, and limb weakness. Recently, its potential as an anticancer agent has gained considerable attention and has been the subject of extensive research focusing on extract efficacy, identification of active compounds, and proposed molecular mechanisms. Nevertheless, further high-quality research is still required to fully evaluate its potential as an anticancer drug. This review aims to comprehensively summarize the anticancer properties exhibited by the active components found in Anthriscus sylvestris. We conducted a comprehensive search, collation, and analysis of published articles on anticancer activity and active compounds of A. sylvestris using various databases that include, but are not limited to, PubMed, Web of Science, Science Direct and Google Scholar. The primary chemical composition of A. sylvestris consists of phenylpropanoids, flavonoids, steroids, fatty acids, and organic acids, showcasing an array of pharmacological activities like anticancer, antioxidant, anti-aging, and immunoregulatory properties. Thus, this review highlights the active compounds isolated from A. sylvestris extracts, which provide potential leads for the development of novel anticancer drugs and a better understanding of the plant's pharmacological effects, particularly its anticancer mechanism of action.

Neuroprotective and Mental Health Benefits of Salt-Tolerant Plants: A Comprehensive Review of Traditional Uses and Biological Properties

This study undertakes a thorough review of the ethnomedicinal properties of salt-tolerant plants and their potential to treat neurological disorders and enhance mental health. Aimed at bridging the gap between historical knowledge and contemporary scientific validation, our research meticulously evaluates both the traditional uses and the existing scientific evidence supporting the neuroprotective effects of these plants, leveraging in vitro and in vivo experimental findings. Through a comprehensive search of articles from 2001 to December 2023 across scientific databases, we identified sixteen species across nine plant families with demonstrated in vitro neuroprotective properties. Among these, the Chenopodiaceae and Juncaceae families emerged as the most represented, including plants such as Salicornia sp., Juncus sp., and Limonium sp., primarily recognized for their cholinesterase inhibitory activity. However, a notable disparity exists between traditional applications and scientific examination, with only six species undergoing in vivo testing. This discrepancy underscores the imperative for future research to delve deeper into validating traditional uses and elucidating the mechanisms underlying neuroprotection. Our findings highlight the need for research on salt-tolerant plants traditionally used for neurological benefits. Key steps include systematic screening, identification of active compounds through bioassay-guided fractionation, and in vivo testing. Integrating traditional knowledge with modern pharmacology, while emphasizing sustainable and ethical approaches, is essential for advancing neuroprotective drug discovery.

The Antibacterial Potential of Ethyl Acetate Fraction from Plectranthus amboinicus Leaves and Identification of Active Compounds Using LC-MS

The Antibacterial Potential of Ethyl Acetate Fraction from Plectranthus amboinicus Leaves and Identification of Active Compounds Using LC-MS

The potential of Sonneratia caseolaris mangrove leaves extract as a bioactive food ingredient using various water extract

Background Sonneratia caseolaris, known as the red pidada, has been widely utilized by the Indonesian. S. caseolaris leaves contain various active compounds, contributing to their popularity in the treatment of various diseases. Mangrove leaves are also known to exhibit very high antioxidant activity. This study aims to assess the antioxidant activity of S . caseolaris leaves extracted using different solvents. The resulting extract was evaluated for antioxidant activity by the 2,2-diphenyl-1-picrylhydrazyl radical scavenging activity (DPPH) techniques. Methods Analysis of total flavonoids, total phenols, identification of active compounds with Liquid Chromatography High Resolution Mass Spectrometry (LC-HRMS), and bioinformatics were also carried out to obtain temporary conclusions about the antioxidant activity of S. caseolaris leaf extract. Results The results indicated that S. caseolaris leaves extracted with methanol and distilled water exhibited the highest antioxidant activity compared to other extracts. The analysis of total flavonoids and total phenols yielded results consistent with the antioxidant activity tests. LC-HRMS results identified three compounds in all S. caseolaris leaf extracts with antioxidant activity, namely Tempo, Choline, and Betaine. Tempo demonstrated a higher antioxidant activity than Choline and Betaine, as indicated by the binding affinity values in the bioinformatics analysis. Conclusions It is evident that S. caseolaris leaf extract has the potential to serve as an effective an antioxidant agent. Further research is needed to elucidate confirm the potential compounds in Sonneratia caseolaris leaves water extract interact with the target protein Keap1. S. caseolaris, in order to utilize them as active components in food and enhance antioxidant consumption among consumers.

Binding Activity Classification of Anti-SARS-CoV-2 Molecules using Deep Learning Across Multiple Assays

The coronavirus disease-2019 (COVID-19) pandemic, caused by severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2), has urgently necessitated effective therapeutic solutions, with a focus on rapidly identifying and classifying potential small-molecule drugs. Given traditional methods’ labor-intensive and time-consuming nature, deep learning has emerged as an essential tool for efficiently processing and extracting insights from complex biological data. To utilize deep learning techniques, particularly deep neural networks (DNN) enhanced with the synthetic minority oversampling technique (SMOTE), to enhance the classification of binding activities in anti-SARS-CoV-2 molecules across various bioassays. We used 11 bioassay datasets covering various SARS-CoV-2 interactions and inhibitory mechanisms. These assays ranged from spike-ACE2 protein-protein interaction to ACE2 enzymatic activity and 3CL enzymatic activity. To address the prevalent class imbalance in these datasets, the SMOTE technique was employed to generate new samples for the minority class. In our model-building approach, we divided the dataset into 80% training and 20% test sets, reserving 10% of the training set for validation. Our approach involved employing a DNN that integrates ReLU and sigmoid activation functions, incorporates batch normalization, and uses Adam optimization. The hyperparameters and architecture of the DNN were optimized through various tests on layers, minibatch sizes, epoch sizes, and learning rates. A 40% dropout rate was incorporated to mitigate overfitting. For model evaluation, we computed performance metrics, such as balanced accuracy (BACC), precision, recall, F1 score, Matthews’ correlation coefficient (MCC), and area under the curve (AUC). The performance of the DNN across 11 bioassay test sets revealed varying outcomes, significantly influenced by the ratios of active-to-inactive compounds. Assays, such as AlphaLISA and CoV-PPE, demonstrated robust performance across various metrics, including BACC, precision, recall, and AUC, when configured with more balanced ratios (1:3 and 1:1, respectively). This suggests the effective identification of active compounds in both cases. In contrast, assays with higher imbalance ratios, such as 3CL (1:38) and cytopathic effect (1:15), demonstrated higher recall but lower precision, highlighting challenges in accurately identifying active compounds among numerous inactive compounds. However, even in these challenging settings, the model achieved favorable BACC and recall scores. Overall, the DNN model generally performed well, as indicated by the BACC, MCC, and AUC values, especially when considering the degree of dataset imbalance in each assay. This study demonstrates the significant impact of deep learning, particularly DNN models enhanced with SMOTE, in improving the identification of active compounds in bioassay datasets for COVID-19 drug discovery, outperforming traditional machine learning models. Furthermore, this study highlights the efficacy of advanced computational techniques in addressing high-throughput screening data imbalances.

GC–MS based antioxidants characterization in Saussurea heteromalla (D. Don) Hand-Mazz by inhibition of nitric oxide generation in macrophages

For centuries, medicinal plants have served as the cornerstone for traditional health care systems and same practice is still prevalent today. In the Himalayan region, Saussurea heteromalla holds a significant place in traditional medicine and is used to address various health issues. Despite its historical use, little exploration has focused on its potential for scavenging free radicals and reducing inflammation. Hence, our current study aims to investigate the free radical scavenging capabilities of S. heteromalla extracts. The n-hexane extract of entire plant revealed promising activity. This extract underwent extensive extraction on a larger scale. Subsequent purification, employing column chromatography, HPLC–DAD techniques, led to the identification of active compounds, confirmed via GC–MS and the NIST database as 1-O-butyl 2-O-octyl benzene-1,2-dicarboxylate and 2,4-ditert-butylphenol. Assessing the free radical scavenging properties involved utilizing RAW-264.7 macrophages activated by lipopolysaccharides. Notably, the compound 2,4-di-tert-butylphenol exhibited remarkable scavenging abilities, demonstrating over 80% inhibition of Nitric oxide. This study stands as the inaugural report on the isolation of these compounds from S. heteromalla.

Identification of potent schistosomicidal compounds predicted as type II-kinase inhibitors against Schistosoma mansoni c-Jun N-terminal kinase SMJNK

IntroductionSchistosomiasis has for many years relied on a single drug, praziquantel (PZQ) for treatment of the disease. Immense efforts have been invested in the discovery of protein kinase (PK) inhibitors; however, given that the majority of PKs are still not targeted by an inhibitor with a useful level of selectivity, there is a compelling need to expand the chemical space available for synthesizing new, potent, and selective PK inhibitors. Small-molecule inhibitors targeting the ATP pocket of the catalytic domain of PKs have the potential to become drugs devoid of (major) side effects, particularly if they bind selectively. This is the case for type II PK inhibitors, which cause PKs to adopt the so-called DFG-out conformation, corresponding to the inactive state of the enzyme.MethodsThe goal was to perform a virtual screen against the ATP pocket of the inactive JNK protein kinase. After virtually screening millions of compounds, Atomwise provided 85 compounds predicted to target c-Jun N-terminal kinase (JNK) as type II inhibitors. Selected compounds were screened in vitro against larval stage (schistosomula) of S. mansoni using the XTT assay. Adult worms were assessed for motility, attachment, and pairing stability. Active compounds were further analyzed by molecular docking against SmJNK.ResultsIn total, 33 compounds were considered active in at least one of the assays, and two compounds were active in every in vitro screening assay. The two most potent compounds presented strong effects against both life stages of the parasite, and microscopy analysis showed phenotypic alterations on the tegument, in the gonads, and impairment of cell proliferation.ConclusionThe approach to screen type II kinase inhibitors resulted in the identification of active compounds that will be further developed against schistosomiasis.

Decoding the Structural Diversity: A New Horizon in Antimicrobial Prospecting and Mechanistic Investigation.

The escalating crisis of antimicrobial resistance (AMR) underscores the urgent need for novel antimicrobials. One promising strategy is the exploration of structural diversity, as diverse structures can lead to diverse biological activities and mechanisms of action. This review delves into the role of structural diversity in antimicrobial discovery, highlighting its influence on factors such as target selectivity, binding affinity, pharmacokinetic properties, and the ability to overcome resistance mechanisms. We discuss various approaches for exploring structural diversity, including combinatorial chemistry, diversity-oriented synthesis, and natural product screening, and provide an overview of the common mechanisms of action of antimicrobials. We also describe techniques for investigating these mechanisms, such as genomics, proteomics, and structural biology. Despite significant progress, several challenges remain, including the synthesis of diverse compound libraries, the identification of active compounds, the elucidation of complex mechanisms of action, the emergence of AMR, and the translation of laboratory discoveries to clinical applications. However, emerging trends and technologies, such as artificial intelligence, high-throughput screening, next-generation sequencing, and open-source drug discovery, offer new avenues to overcome these challenges. Looking ahead, we envisage an exciting future for structural diversity-oriented antimicrobial discovery, with opportunities for expanding the chemical space, harnessing the power of nature, deepening our understanding of mechanisms of action, and moving toward personalized medicine and collaborative drug discovery. As we face the continued challenge of AMR, the exploration of structural diversity will be crucial in our search for new and effective antimicrobials.

A practical guide to the discovery of biomolecules with biostimulant activity.

The growing demand for sustainable solutions in agriculture, which are critical for crop productivity and food quality in the face of climate change and the need to reduce agrochemical usage, has brought biostimulants into the spotlight as valuable tools for regenerative agriculture. With their diverse biological activities, biostimulants can contribute to crop growth, nutrient use efficiency, and abiotic stress resilience, as well as to the restoration of soil health. Biomolecules include humic substances, protein lysates, phenolics, and carbohydrates have undergone thorough investigation because of their demonstrated biostimulant activities. Here, we review the process of the discovery and development of extract-based biostimulants, and propose a practical step-by-step pipeline that starts with initial identification of biomolecules, followed by extraction and isolation, determination of bioactivity, identification of active compound(s), elucidation of mechanisms, formulation, and assessment of effectiveness. The different steps generate a roadmap that aims to expedite the transfer of interdisciplinary knowledge from laboratory-scale studies to pilot-scale production in practical scenarios that are aligned with the prevailing regulatory frameworks.

A dual-target SPR screening system for simultaneous ligand discovery of SARS-CoV-2 spike protein and its receptor ACE2 from Chinese herbs

Traditional Chinese Medicine (TCM) is a supremely valuable resource for the development of drug discovery. Few methods are capable of hunting for potential molecule ligands from TCM towards more than one single protein target. In this study, a novel dual-target surface plasmon resonance (SPR) biosensor was developed to perform targeted compound screening of two key proteins involved in the cellular invasion process of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2): the spike (S) protein receptor binding domain (RBD) and the angiotensin-converting enzyme 2 (ACE2). The screening and identification of active compounds from six Chinese herbs were conducted taking into consideration the multi-component and multi-target nature of Traditional Chinese Medicine (TCM). Puerarin from Radix Puerariae Lobatae was discovered to exhibit specific binding affinity to both S protein RBD and ACE2. The results highlight the efficiency of the dual-target SPR system in drug screening and provide a novel approach for exploring the targeted mechanisms of active components from Chinese herbs for disease treatment.

Identification of active compounds in Vernonia anthelmintica (L.) willd by targeted metabolome MRM and kaempferol promotes HaCaT cell proliferation and reduces oxidative stress.

Introduction: Vernonia anthelmintica (L.) Willd. is a traditional treatment for vitiligo in Xinjiang. However, its therapeutic mechanism remains unclear owing to its complex composition and limited research on its chemical profile. Methods: We employed a targeted metabolome approach, combining selective reaction monitoring/multiple response monitoring (SRM/MRM) with high-performance liquid chromatography and MRM mass spectrometry to quantitatively analyze the flavonoid constituents of Vernonia anthelmintica. We also used network pharmacology and molecular docking to identify potential vitiligo-linked compounds and targets of V. anthelmintica seeds. Additionally, we assessed HaCaT cell proliferation by AAPH-induced, alongside changes in SOD activity and MDA content, following treatment with V. anthelmintica components. Finally, flow cytometry was used to detect apoptosis and ROS levels. Results and Discussion: We identified 36 flavonoid compounds in V. anthelmintica seeds, with 14 compounds exhibiting druggability. AKT1, VEGFA, ESR1, PTGS2, and IL2 have been identified as key therapeutic target genes, with PI3K/AKT signaling being an important pathway. Notably, kaempferol, one of the identified compounds, exhibited high expression in network pharmacology analysis. Kaempferol exhibited a strong binding affinity to important targets. Further, kaempferol enhanced HaCaT cell viability, inhibited apoptosis, reduced MDA levels, suppressed ROS activity, and upregulated SOD activity, increase the expression of cellular antioxidant genes, including HO-1, GCLC, GCLM, Nrf2, NQO1 and Keap1, providing significant protection against oxidative stress damage in vitro. Here, we present the first comprehensive study integrating SRM/MRM approaches and network analysis to identify active flavonoid compounds within V. anthelmintica (L.) Willd. Moreover, we revealed that its active ingredient, kaempferol, offers protection against AAPH-induced damage in keratinocytes, highlighting its potential as a clinical resource.

The potential of Sonneratia caseolaris mangrove leaves extract as a bioactive food ingredient using various water extract

Background Sonneratia caseolaris, known as the red pidada, has been widely utilized by the Indonesian. S. caseolaris leaves contain various active compounds, contributing to their popularity in the treatment of various diseases. Mangrove leaves are also known to exhibit very high antioxidant activity. This study aims to assess the antioxidant activity of S . caseolaris leaves extracted using different solvents. The resulting extract was evaluated for antioxidant activity by the 2,2-diphenyl-1-picrylhydrazyl radical scavenging activity (DPPH) techniques. Methods Analysis of total flavonoids, total phenols, identification of active compounds with Liquid Chromatography High Resolution Mass Spectrometry (LC-HRMS), and bioinformatics were also carried out to obtain temporary conclusions about the antioxidant activity of S. caseolaris leaf extract. Results The results indicated that S. caseolaris leaves extracted with methanol and distilled water exhibited the highest antioxidant activity compared to other extracts. The analysis of total flavonoids and total phenols yielded results consistent with the antioxidant activity tests. LC-HRMS results identified three compounds in all S. caseolaris leaf extracts with antioxidant activity, namely Tempo, Choline, and Betaine. Tempo demonstrated a higher antioxidant activity than Choline and Betaine, as indicated by the binding affinity values in the bioinformatics analysis. Conclusions It is evident that S. caseolaris leaf extract has the potential to serve as an effective an antioxidant agent. Further research is needed to elucidate confirm the effectiveness of S. caseolaris leaves as an antioxidant substance, in order to utilize them as active components in food and enhance antioxidant consumption among consumers.

Active compounds of Michelia champaca bark extract against Curvularia verruculosa fungi causing leaf spot disease in rice (Oryza sativa L.)

Curvularia verruculosa fungal causes leaf spot disease in rice plants. The bark extract of Michelia champaca could inhibit the growth of the fungi. The present research aimed to know the active compound responsible for antifungal activity. Extraction was done using the Maceration method, antifungal activity was measured using the Diffusion well method, and identification of active compounds was carried out using Gas chromatography-mass spectroscopy (GC-MS). The methanol extract obtained had a yield of 18.7%. It showed strong activity against C. verruculosa with an inhibition zone until 30.01 mm. The fractionation results showed that n-hexane extract (HE) was the strongest inhibiting the growth of C. verruculosa (32.45 mm), followed by chloroform extract (CE) (29.20 mm), while n-butanol extract (BE) was not active. Separating active compounds from HE extract was made using Column chromatography (CC) method with silica gel as the stationary phase and the mixture of n-hexane-acetone (3:1) as the mobile phase. This separation resulted in 5 combined fractions; HE3 and HE5 extracts showed very strong activity against C. verruculosa, with a diameter of the inhibition zone of 26.73 and 33.46 mm, respectively; HE2 extract showed strong activity with a diameter of the inhibition zone of 15.21 mm, while HE1 and HE4 extracts did not show activity. Identification using GC-MS, especially the HE3 extract, revealed that the extract contained two compounds: tributyl acetyl citrate and terephthalic acid, dodecyl-2-ethylhexyl ester. The result indicated that the bark extract of M. champaca had the potential to be a botanical fungicide.