Identification Of Bioactive Compounds Research Articles

Identification of Bio-Active Compounds and Biochemical Characterization of Green Synthesized of Silver Nanoparticles (AgNPs) against Selected Uropathogenic Antimicrobial Activity

Identification of Bio-Active Compounds and Biochemical Characterization of Green Synthesized of Silver Nanoparticles (AgNPs) against Selected Uropathogenic Antimicrobial Activity

Identification of polar bioactive substances in the Upper Rhine using effect-directed analysis

Effect-Directed Analysis (EDA) was used to identify bioactive compounds in surface and well water from the Upper Rhine, and to evaluate their properties against the criteria set for Persistent, Mobile and Toxic (PMT) and very persistent and very mobile (vPvM) substances. A multi-layered solid-phase extraction was implemented to enrich a broad range of polar substances from the collected samples. The extracts were fractionated into 108 fractions and tested in the transthyretin (TTR)-binding assay measuring displacement of fluorescently labeled thyroxine (FITC-T4 TTR-binding assay) and the Aliivibrio fischeri bioluminescence (AFB) bioassay. Bioactive fractions guided the identification strategy using high-resolution mass spectrometry. Chemical features were systematically annotated using library databases and suspect lists, incorporating an automated assessment of the quality of each annotation. Based on this assessment, each chemical feature was assigned a specific identification confidence level. Identification of bioactive compounds was facilitated by using bioassay specific suspect lists that were extracted from an in-house developed database of positive and negative TTR-binding compounds and from a recently published database of active inhibitors of AFB. This resulted in the identification and confirmation of ten bioactive substances, including four evaluated as PMT and vPvM substances (diclofenac, trifloxystrobin acid, 6:2 FTSA and PFOA), and one as a potential PMT substance (4-aminoazobenzene). This study demonstrates the effectiveness of EDA in the identification of PMT/vPvM substances in the aquatic environment, facilitating their prioritization for comprehensive environmental risk assessment and possible regulation.

A TRANSFORMAÇÃO DA INDÚSTRIA FARMACÊUTICA PELA INTELIGÊNCIA ARTIFICIAL: IMPACTOS NO DESENVOLVIMENTO DE MEDICAMENTOS

The overall objective is to investigate how AI influences everything from the discovery of new compounds to the optimization of research and development processes. The methodology was based on a literature review using Google Scholar, prioritizing publications between 2020 and 2024. The main advances, such as neural networks and deep learning algorithms, which accelerate the identification of bioactive compounds and the conduct of clinical trials were explored. In development, AI has proven to be an essential tool for optimizing processes, reducing costs and increasing the efficiency of clinical trials, standing out for its ability to predict failures and personalize treatments. The conclusion highlights that, despite the advantages of AI, there are ethical and regulatory challenges that need to be addressed to ensure its safe and effective implementation. By overcoming these obstacles, AI will continue to profoundly transform the pharmaceutical industry, promoting more effective and accessible treatments.

Alpinia galanga induces caspase-dependent apoptotic cell death in human lung and cervical cancer cells

Introduction: Alpinia galanga (L.) Willd is a rhizomatous, recurrent herb used to treat numerous diseases, including cancer. This study examines the efficiency of the different parts of A. galanga for their phytochemical, antioxidant, and anti-cancer properties. Methods: The powdered leaf, stem, and rhizome of A. galanga were extracted using hexane, ethyl acetate and methanol; the phytochemical compositions of the extracts were characterized using high performance liquid chromatography (HPLC) and gas chromatography-mass spectroscopy (GC-MS). Their antioxidant potentials were evaluated using different assays, including 2,2-Diphenyl-1picrylhydrazil (DPPH), 2-Azino-bis-3-ethylbenzothiazoline-6-sulphonic acid (ABTS), Superoxide anion (O2-), Hydroxyl radical (OH), and Phosphomolybdenum assays. The in vitro anticancer activity was studied using the 3-[4,5-dimethylthiazol-2-yl]-2,5 diphenyl tetrazolium bromide (MTT) assay. Comet assay was used to determine the level of DNA damage. Inductions of morphological alterations were studied using the AO/Et-Br dual staining method. The ELISA kits were used to measure caspase activities. Results: The cytotoxicity results showed that the various extracts had inhibitory and cytotoxic effects on cancer cell lines. The leaf hexane (LH) extract of A. galanga induced DNA damage with prominent increased tail length and tail moment followed by the induction of apoptotic cells and up-regulation of the caspase activities. HPLC and GC-MS analysis allowed the identification of bioactive compounds, recognized as apoptotic inducers in human cancer cells by activating caspase-dependent pathways. Conclusion: This work reports for the first time the effect of LH extract of A. galanga in triggering apoptosis in A-549 and HeLa cells through the upregulation of caspase-8 and caspase-3 activities.

Identification of bioactive compounds in Amphipterygium adstringens branch bark

Background: Cuachalalate (Amphipterygium adstringens) is one of Mexico’s most commercialised medicinal plants, and its natural populations are mainly found in this country. The high demand for stem bark (SB) has risked its survival, making it necessary to develop sustainable strategies.Aim: This study aimed to identify bioactive compounds in branch bark (BB) and evaluate their antipathogenic and antivirulence capacities.Setting: The study was conducted in the low deciduous forest (LDF) of the State of Puebla, Mexico.Methods: Bioactive metabolites in BB were profiled by high-performance thin-layer chromatography (HPTLC). The chemical composition of aqueous bark extracts was scrutinised by high-performance liquid chromatography-mass spectrometry (HPLC-EM-SQ-TOF system) and molecular network analysis. The folk method’s antipathogenic capacity was determined in a burn model in mice infected with Pseudomonas aeruginosa. Finally, the antivirulence properties of bark organic extracts were determined.Results: The BB contained masticadienoic, 3α-hydroxymasticadienoic and anacardic acids, also present in SB. The aqueous extracts showed the presence of flavonoids, catechins and saponins in both barks. The folk method using BB extracts significantly reduced mouse mortality and prevented sepsis development. This might be related to the capability of extracts to block the production of bacteria virulence factors.Conclusion: The similarity in bioactive metabolites and biological activity between SB and BB of cuachalalate suggests that using BB as a medicinal agent could be a practical and sustainable strategy. This approach could potentially prevent the overexploitation of cuachalalate’s SB, contributing to its conservation.Contribution: This study proposes a sustainable strategy for using cuachalalate as a medicinal agent using BB, a renewable source.

Identification of Bioactive Compounds by GC-MS of Nelumbo Nucifera Leaf Extract and Virtual Screening of EGFR/ VEGFR2 Dual Inhibitors

Identification of Bioactive Compounds by GC-MS of Nelumbo Nucifera Leaf Extract and Virtual Screening of EGFR/ VEGFR2 Dual Inhibitors

Colchicine, serotobenine, and kinobeon A: novel therapeutic compounds in Carthamus tinctorius L. for the management of diabetes

Diabetes, a global health concern, poses increasing mortality risks. The pathogenesis of diabetes involves multiple mechanisms, with oxidative stress being one of the key contributors. As synthetic drugs have various side effects, which can be minimized by using herbal plants. This study focuses on the In vitro antioxidant potential, α-amylase inhibition potential, identification of bioactive compounds, and hub genes in diabetes treatment mechanism by using C. tinctorius Extraction of C. tinctorious lead and flower was performed using different solvents (Distilled water, methanol, chloroform, and Dimethyl ether). After extraction different concentrations range from 25–200 mg/mL) was made and checked against activities. The antioxidant potential was assessed using 2, 2-diphenyl-1-picrylhydrazyl (DPPH), total phenolic contents (TPC), and total antioxidant capacity (TAC) assays, while antidiabetic activity was evaluated through α-amylase inhibition assay. Phytochemicals was identified by GC–MS analysis, followed by ADMET screening and network pharmacology analysis using Swiss Target Prediction, Gene Card, DesGeNet, DAVID, STRING, Cytoscape, and drug revitalization databases. Results revealed positive correlations with DPPH, TAC, and TPC. Methanol extract exhibited the highest inhibitory concentration. Screening of 46 compounds was performed by studying their pharmacokinetic properties which revealed 9 compounds effective against 204 diabetes targets. Moreover, their network analysis identified four hub genes, including AKT1, JUN, EGFR, and MMP9. These genes found highly associated with drugs like Colchicine and Serotobenine. Revitalization analysis also highlighted four genes (EGFR, PTGS2, AKT1, and MMP9) strongly correlated with FDA-approved drugs. The study suggests C. tinctorius methanol extract is a potential source for novel drugs.Graphical

Insights into frankincense and myrrh research: A comprehensive analytical study of patterns and perspectives

ObjectiveFrankincense (Boswellia) and Myrrh (Commiphora) are natural substances that have a long history of traditional use and potential therapeutic applications. This study aimed to provide comprehensive insights into the literature on Frankincense and Myrrh research (FMR) by examining patterns, perspectives, and research trends within the research landscape. MethodsThis bibliometric study utilized MeSH-generated terms, followed the PRISMA guidelines, and analyzed English-based bibliographic data from original studies retrieved from the Scopus database. The VOSviewer and Bibliometrix applications were employed to analyze the CVS and BibTex data consisting of 955 records. This study focuses on publication trends, research topics, citation counts, research impacts, and collaboration dynamics. ResultsThe analysis revealed a steady increase in FMR, indicating growing interest in these substances. Egypt, the United States, and Saudi Arabia are the most prolific countries in terms of research output. FMR primarily focuses on chemical composition, pharmacological properties, and medicinal applications. Key research topics include identification and analysis of bioactive compounds, optimization of extraction techniques, and evaluation of their therapeutic potential. Surprisingly, the thematic map was overwhelmed by the niche, motor, basic, and emerging themes. Trending topics in FMR include “Myrrh oil”, “sesquiterpene”, “tapping”, “triterpenoids”, and “allergic contact dermatitis”. Collaboration networks highlight the involvement of diverse stakeholders, indicating the importance of multidisciplinary and international collaboration in advancing the field. ConclusionsThese insights contribute to a better understanding of the research landscape of FMR, guiding future studies and facilitating the utilization of these natural substances for the benefit of society.

Comparative metabolites profiling of different solvent extracts of Asparagus species cladodes using liquid chromatography-mass spectrometry-based metabolomics and molecular networking.

Asparagus species are naturally distributed worldwide and are known for their pharmacological properties that offer cures for various ailments. However, the metabolic choreography of these Asparagus species is not well characterized, and the compounds contributing to their bioactivities remain unknown. This study aimed to profile and compare the metabolomes of three Asparagus species cladodes using different solvent extractions. An ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry-based metabolomics and molecular networking approach was used to study the effects of different solvents (ethyl acetate, methanol, and chloroform) with varying polarity on metabolites extraction and identification of bioactive compounds from three Asparagus species cladodes (Asparagus falcatus, Asparagus plumosus, and Asparagus densiflorus 'Meyersii'). Multivariate statistical analyses (mainly principal component analysis) revealed a significant separation between the three solvents and the three species, indicating notable metabolic differences. A total of 118 metabolites were identified in the three species extracted with the different solvents, with methanolic and chloroform extracts containing more metabolites compared with ethyl acetate extracts. These metabolites were identified as belonging to the flavonoids, cinnamic acids, organooxygen compounds, steroids, fatty acids, benzenes, and glycerophospholipids compound classes. Furthermore, these compounds classes were differentially distributed among the three species, indicating chemical/chemotaxis differences between the compared species. Chloroform and methanol are recommended as the optimal solvents to obtain a high content of phytochemical compounds from Asparagus species cladodes.

Antimicrobial Potential of Calotropis gigantea Leaf Against Klebsiella pneumoniae in Ventilator-Associated Pneumonia

Calotropis gigantea or biduri has traditional medicinal properties. However, the effect of C. gigantea leaves in assisting the function of antibiotic-resistant ventilator-associated pneumonia (VAP), particularly caused by Klebsiella pneumoniae, has not been evaluated. The purpose of this study was to identify the active compounds of C. gigantea leaf extracts growing in the coastal area of Alue Naga, Banda Aceh, Indonesia, and assess its antimicrobial potential in preventing microbial resistance. C. gigantea leaves were extracted using three different solvents: ethanol, ethyl acetate, and n-hexane. The three extracts of C. gigantea leaves were analyzed for antioxidant activity using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) method, and the active compounds of C. gigantea were identified using gas chromatography-mass spectroscopy (GC-MS). The dominant bioactive compounds of the C. gigantea extract were enrolled for molecular docking analysis. The results of this study showed that the inhibitory concentration 50% (IC50) of the ethanol extract had a higher antioxidant activity (IC50 value of 3.3 ppm) than the ethyl acetate (IC50 value of 22.97 ppm) and n-hexane (IC50 value of 32.9 ppm). Bioactive compound identification using GC-MS from the three extracts showed similar dominant compounds, which were α-amyrin and lup-20(29)-en-3-ol, and these compounds belonged to the class of triterpenoid derivative compounds. Molecular docking analysis showed that α-amyrin (-9.6 Kcal/mol), β-amyrin (-9.6 Kcal/mol), and epilupeol (-9.2 Kcal/mol) in C. gigantea leaves had higher binding free energy values compared to cefixime (-8.7 Kcal/mol). Thus, it could be concluded that C. gigantea leaf extract is assumed to have great potential as an antimicrobial agent and in preventing microbial resistance, particularly in cases of VAP caused by Klebsiella pneumoniae. Doi: 10.28991/HEF-2024-05-03-010 Full Text: PDF

Assessing the Antibacterial Effectiveness against MDR Strains and the Antioxidant Characteristics of Ficus auriculata

For millennia, people have successfully treated a wide range of illnesses, including bacterial infections, with different plant parts or extracts. “MDR strain” typically refers to a “multi-drug resistant strain” of a bacteria. In the context of infectious diseases, a multi-drug resistant strain refers to a strain of the pathogen that has acquired resistance to multiple drugs that are commonly used to treat infections caused by that specific pathogen. MDR strains can present significant challenges in healthcare settings as they limit the effectiveness of standard treatments and may require more aggressive or specialized approaches to manage the infection. The discdiffusion method was used in this investigation to test the antimicrobial properties of Petroleum ether, acetone, ethanol, methanol, and aqueous extracts of Ficus auriculata leaves against four bacterial strains namely Salmonella enteric serovar typhi, Salmonella enteric ser Paratyphi (MDR strain) Pseudomonas aeruginosa and Escherichia coli. The findings showed that all of the investigated organisms (zone of inhibition of 0.5 ± 0.15 & 18 ± 1.7 mm) were significantly inhibited by the petroleum ether, ethanol, and methanol extracts, with the exception of Salmonella typhi (an 18 mm inhibitory zone). The restricted area (≤5) indicated moderate activity in the aqueous extracts. It’s crucial to remember that antimicrobial activity analysis of plant extracts is just one step in the process of identifying potential natural antimicrobial agents. Further studies, including the identification and isolation of specific bioactive compounds, toxicology assessments, and clinical trials, are required before any plant extract can be considered for use as a drug development.

QUALITATIVE ANALYSIS OF MAHISHADRAVAKA WITH SPECIAL REFERENCE TO LCMS STUDY

Introduction: Mahishadravaka, a renowned Ayurvedic proprietary medicine, has been historically used for its therapeutic properties. It is the arka preparation (distillation process) of Mahisha bone (bone of a buffalo), along with other herbal medicines. It is traditionally used for Vata vyadhies (diseases caused by Vata). Materials and Method: In this study, we conducted a comprehensive LCMS analysis and vitamin D3 and Calcium analyses of Mahishadravaka. Identification and characterisation of bioactive compounds were also aimed at. Result: Our findings reveal a diverse array of compounds with promising pharmacological activities, including Anti-inflammatory, antioxidant, anti-microbial, and anticancer properties. This article provides an overview of the identified compounds and their reported medicinal benefits, shedding light on the potential mechanisms underlying the therapeutic efficacy of Mahishadravaka. Conclusion: The LCMS of Mahishadravaka unveiled a rich array of bioactive compounds with significant pharmacological potential. The elucidation of the bioactive constituents paves the way for further research and development of novel therapeutic formulations based on Ayurvedic principles. These compounds encompass a broad spectrum of therapeutic activities, validating the traditional use of Mahishadravaka in Ayurvedic medicine. The findings from this study provide a scientific basis for the therapeutic efficacy of Mahishadravaka and underscore its potential for developing novel therapeutic interventions targeting various diseases.

HPTLC-guided flash chromatographic isolation and spectroscopic identification of bioactive compounds from olive flowers

The goal of preparative chromatography is to isolate suitable amounts of compound(s) at the required purity in the most cost-effective way. This study analyses the power of High-performance thin-layer chromatography (HPTLC) guided preparative flash chromatography to separate and isolate bioactive compounds from an olive flower extract for their further characterisation via spectroscopy. The structure and purity of isolated bioactive compounds were assessed using Fourier-transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. Flash chromatography of the olive flower extract successfully isolated pure oleanolic and maslinic acids. Moreover, the flash chromatography of the extract allowed isolation and phytochemical analysis of the most lipophilic fraction of the extract, which was found to contain n-eicosane and n-(Z)-eicos-5-ene, that has not been isolated previously with preparative TLC.

Antibacterial activity of patiwala leaves (<em>Lantana camara</em>) ethanol extract against diabetic ulcers bacteria

Diabetic ulcers are serious complications of diabetes mellitus (DM) affecting several individuals around the world. These complications are caused by impaired blood circulation to peripheral tissue and are further exacerbated by infection due to chronic hyperglycemia, leading to tissue death. Several types of bacteria have been reported to cause infection in diabetic ulcers patients, including Staphylococcus aureus, Staphylococcus epidermis, Proteus mirabilis, Proteus vulgaris, Pseudomonas aeruginosa, Klebsiella pneumoniae, and E. coli. This indicates that there is a pressing need to develop herbal products to minimize complications. Therefore, this study aims to determine antibacterial activity of Patiwala leaves (Lantana camara) ethanol extract against bacteria that cause diabetic ulcers. The identification of bioactive compounds from the ethanol extract of patiwala leaves was carried out qualitatively and antibacterial activity using the Kirby Bauer diffusion method in triplicate. The results showed that Patiwala leaves ethanol extract with a concentration of 100 mg/mL had a strong inhibitory power against Staphylococcus aureus, Staphylococcus epidermis, and Pseudomonas aeruginosa, with values of 18 ± 0.00, 19 ± 0.00 and 18 ± 0.00 (p< 0.05), respectively. Klebsiella pneumonia and E. coli bacteria showed strong potential as inhibitors at a concentration of 200 mg/mL, with an average zone of inhibition of 19 ± 0.00 and 20 ± 0.00 (p < 0.05). Meanwhile, Proteus mirabilis and Proteus vulgaris had moderate inhibitory potential ranging from concentrations of 25-200 mg/mL, with an average of 15 ± 0.00 to 16 ± 2.00 (p < 0.05). Based on these results, Patiwala leaves ethanol extract has the potential to be developed as antibacterial in diabetic ulcers.

Identification of bioactive compounds in cavalcade leaves for nematicidal activity against Hirschmanniella mucronata and Meloidogyne graminicola using LC-QTOF-MS

Hirschmanniella mucronata and Meloidogyne graminicola are the main plant-parasitic nematodes found in paddy fields in Thailand causing significant rice production yield losses. Although these nematodes are found widely in fields, an effective management method has not been documented. Here, we examined the nematicidal effects of different cavalcade leaf ages (1-, 2- and 3-month-old), used as aqueous extracts and soil amendments, on H. mucronata and M. graminicola. In vitro tests evidenced maximum mortality of H. mucronata (55.6–60.0%) in 50 mg ml−1 extract from all leaf ages, while mortality (65.9%) and hatchability (67.0%) of M. graminicola second-stage juveniles were observed in 50 mg ml−1 extract from 1-month-old leaves only. Moreover, aqueous extracts of cavalcade showed a repellent effect on both nematodes. Similarly, greenhouse experiments showed a significant reduction of H. mucronata population densities and reproduction of M. graminicola in soil amended with 0.5 and 1.0% (w/w) from each leaf age. LC-QTOF-MS analysis determined that three bioactive compounds, including quercetin, rutin, and kaempferol, are associated with the nematicidal activity of cavalcade against H. mucronata and M. graminicola. The information derived from this study indicates that the leaves of cavalcade are a source of promising phytonematicidals. This is the first study to assess and document its potential for nematicidal activity against H. mucronata and M. graminicola in Thailand. However, further research is needed to evaluate their efficacy under paddy field conditions.

Swertia chirayita (Roxb.) H. Karst.: A Magnificent Natural Remedy for the Management of Gastrointestinal Disorders

: Gastrointestinal (GI) disorders encompassing conditions such as gastritis, peptic ul-cers, and inflammatory bowel disorders are major global health concerns affecting millions worldwide. Conventional treatment options often come with undesirable side effects, prompting the search for alternative therapies. The herb's influence on digestive processes, mucosal protec-tion, and modulation of gut microbiota shed light on maintaining potential GI health. Swertia chirayita (Gentianaceae), commonly known as 'Chirata', is a traditional medicinal herb that has been used for centuries in various cultures for its therapeutic benefits, particularly for GI ailments. Furthermore, this review highlights several scientific studies and clinical trials that support the traditional uses of S. chirayita in treating GI disorders. In conclusion, S. chirayita could be ben-eficial as a natural remedy with promising therapeutic potential for managing GI disorders. How-ever, there are still some scientific gaps, such as the identification of bioactive compounds, the structure-activity relationship, the mechanistic action of isolated bioactive compounds, the de-velopment of effective analytical methods for comprehensive quality control, and safety profiles, that need to be addressed. Understanding its molecular mechanisms and conducting further clin-ical trials will contribute to establishing S. chirayita as a valuable addition to the armamentarium of natural therapies for GI health.

Phytochemical Study, Antioxidant Activity and GC-MS Analysis of Soymida febrifuga A. Juss

Objectives: To determine antioxidant activity and identify bioactive compounds present in n-Hexane & Ethyl acetate extracts of stem bark of Soymida febrifuga A. Juss. Methods: In the present study stem bark of Soymida febrifuga A. Juss was powdered and subjected to Soxhlet extraction using n-Hexane and Ethyl acetate as solvents. Extracts were analysed for the presence of phytochemicals and antioxidant activity. The Bio-active compounds were identified by Gas chromatography-mass spectrometry. Findings: The qualitative analysis revealed presence of various phytochemicals. GC-MS analysis confirmed the presence of total 28 Medicinally active compounds which included Tetradecane, Hentriacontane, Octacosane, Docosane and Eicosane in n-Hexane extract. 15 Medicinally active compounds were found in ethyl acetate extract which included Purolan, 1,2-Dipropenyl cyclobutane, Hentricontane, 2,6,7-Trimethyl decane, Tetrahydrofurfuryl propionate and Decyl propanoate. Novelty: Though the phytochemical analysis of Soymida febrifuga have been performed by some research groups but there are no reports on identification of Bio-active compounds by GC-MS. The results obtained from present study confirms presence of many compounds of biological significance that warrants further biological and pharmacological study of Soymida febrifuga A. Juss as a potential herbal drug. Keywords: Soymida febrifuga; GC-MS analysis; DPPH assay; n-Hexane; Ethyl acetate

Identification of bioactive compounds and encapsulation of bee bread from Heterotrigona itama using a spray dryer with its antioxidant activity

Abstract. Sari E, Wardhani DAS, Agustina V, Agussalim, Hakim L, Wulandari R, Wibowo NA, Chua LS. 2024. Identification of bioactive compounds and encapsulation of bee bread from Heterotrigona itama using a spray dryer with its antioxidant activity. Biodiversitas 25: 2857-2865. Stingless bee produces honey, propolis, and bee bread. Bee bread is known to have a high antioxidant. This study uses a spray dryer and its antioxidant activity, phytochemical, and bioactive compounds; therefore, it aims to encapsulate bee bread from Heterotrigona itama Cockerell 1918. The encapsulation of bee bread used several encapsulants, such as starch, lactose, and maltodextrin, in several formulas. The physical characterization was performed by analysis of hygroscopic properties by Scanning Electron Microscopy (SEM), X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), and DPPH antioxidant. The results showed that bee bread contains bioactive compounds, such as saponins, alkaloids, carbohydrates, quinones, flavonoids, tannins, phenols, and ninhydrin. The best encapsulant was a combination of starch and lactose with the formula 50:50 (% w/w), which has low hygroscopic properties. SEM analysis shows that bee bread does not bond well with filler at a 10.817 to 20.244 µm diameter. XRD analysis obtained a product crystallinity level of 71.0819%. FTIR analysis shows that bee bread has the most complex functional group, which was characterized by the presence of a wave at the point of 1,115.68 cm-1, which indicates the presence of a group (C?O?C) that shows the spectrum of flavonoid group compounds with antioxidant activity of 588.402 ppm.

UPLC-QTOF-MS/MS Based Identification of Bioactive Compounds from Garcinia livingstonei Leaves and Evaluation of their Antioxidant and Antiarthritic Activities

UPLC-QTOF-MS/MS Based Identification of Bioactive Compounds from Garcinia livingstonei Leaves and Evaluation of their Antioxidant and Antiarthritic Activities

Chemical language modeling with structured state space sequence models

Generative deep learning is reshaping drug design. Chemical language models (CLMs) – which generate molecules in the form of molecular strings – bear particular promise for this endeavor. Here, we introduce a recent deep learning architecture, termed Structured State Space Sequence (S4) model, into de novo drug design. In addition to its unprecedented performance in various fields, S4 has shown remarkable capabilities to learn the global properties of sequences. This aspect is intriguing in chemical language modeling, where complex molecular properties like bioactivity can ‘emerge’ from separated portions in the molecular string. This observation gives rise to the following question: Can S4 advance chemical language modeling for de novo design? To provide an answer, we systematically benchmark S4 with state-of-the-art CLMs on an array of drug discovery tasks, such as the identification of bioactive compounds, and the design of drug-like molecules and natural products. S4 shows a superior capacity to learn complex molecular properties, while at the same time exploring diverse scaffolds. Finally, when applied prospectively to kinase inhibition, S4 designs eight of out ten molecules that are predicted as highly active by molecular dynamics simulations. Taken together, these findings advocate for the introduction of S4 into chemical language modeling – uncovering its untapped potential in the molecular sciences.