02432nas a2200193 4500008004100000245014200041210006900183260000800252300000900260520172500269653001401994653001602008100001502024700002202039700001802061700001802079700001502097856012602112 2017 eng d00aViable alternative in vitro system and comparative metabolite profiling of different tissues for the conservation of ceropegia karulensis0 aViable alternative in vitro system and comparative metabolite pr cAUG a1-153 aAbstract: Ceropegia karulensis is an endemic and critically endangered plant of the Western Ghats from India. Exploitation of the tubers and poor regeneration from seed has narrowed distribution and propagation of the species. There is a need to develop in vitro propagation methods for C. karulensis to alleviate these problems. Here, we optimized callus induction, somatic embryogenesis and microtuberization from different seedling explants viz. cotyledonary leaf and root. The environmental scanning electron microscopy was used to observe somatic embryonic origin and their developmental stages. Highest callus proliferation was recorded with 2 µM 6-benzylaminopurine and 1 µM 2,4-dichlorophenoxyacetic acid. Somatic embryos derived from cotyledonary leaf explants were more proliferative than root explants. The combination of 2 µM 6-benzylaminopurine, 2 µM naphthalene acetic acid and 7% sucrose in MS media resulted in highest microtuberization. Further, gas chromatography-mass spectrometry based metabolic profiling was carried out from native wild plants and in vitro callus tissues which identified various phytochemicals such as alkaloids, fatty acids, esters alcohols, etc. Multivariate analysis revealed the chemical disparities, where considerable variations were observed between native wild type and in vitro tissues, but no significant differences were found among in vitro callus from both root and cotyledonary explants. Overall, our results suggested that the production of various secondary metabolites found in C. karulensis was not affected by in vitro propagation and could be utilized in the conservation strategies for this plant. Graphical Abstract: [Figure not available: see fulltext.]10aalkaloids10aMetabolites1 aPandey, M.1 aJayaramaiah, R.H.1 aDholakia, B.B1 aPunekar, S.A.1 aGiri, A.P. uhttps://library.ncl.res.in/content/viable-alternative-vitro-system-and-comparative-metabolite-profiling-different-tissues03539nas a2200289 4500008004100000022001400041245013400055210006900189260000800258300001400266490000700280520258100287653001002868653002102878653001602899653001402915653001602929653002202945653002202967100001802989700002803007700002003035700001503055700001803070700003303088856012803121 2020 eng d a1386-207300aDesign of novel drug-like molecules using informatics rich secondary metabolites analysis of Indian medicinal and aromatic plants0 aDesign of novel druglike molecules using informatics rich second cJAN a1113-11310 v233 a

Background: Several medicinal plants are being used in Indian medicine systems from ancient times. However, in most cases, the specific molecules or the active ingredients responsible for the medicinal or therapeutic properties are not yet known. Objective: This study aimed to report a computational protocol as well as a tool for generating novel potential drug candidates from the bioactive molecules of Indian medicinal and aromatic plants through the chemoinformatics approach. Methods: We built a database of the Indian medicinal and aromatic plants coupled with associated information (plant families, plant parts used for the medicinal purpose, structural information, therapeutic properties, etc.) We also developed a Java-based chemoinformatics open-source tool called DoMINE (Database of Medicinally Important Natural products from plantaE) for the generation of virtual library and screening of novel molecules from known medicinal plant molecules. We employed chemoinformatics approaches to in-silico screened metabolites from 104 Indian medicinal and aromatic plants and designed novel drug-like bioactive molecules. For this purpose, 1665 ring containing molecules were identified by text mining of literature related to the medicinal plant species, which were later used to extract 209 molecular scaffolds. Different scaffolds were further used to build a focused virtual library. Virtual screening was performed with cluster analysis to predict drug-like and lead-like molecules from these plant molecules in the context of drug discovery. The predicted drug-like and lead-like molecules were evaluated using chemoinformatics approaches and statistical parameters, and only the most significant molecules were proposed as the candidate molecules to develop new drugs. Results and Conclusion: The supra network of molecules and scaffolds identifies the relationship between the plant molecules and drugs. Cluster analysis of virtual library molecules showed that novel molecules had more pharmacophoric properties than toxicophoric and chemophoric properties. We also developed the DoMINE toolkit for the advancement of natural product-based drug discovery through chemoinformatics approaches. This study will be useful in developing new drug molecules from the known medicinal plant molecules. Hence, this work will encourage experimental organic chemists to synthesize these molecules based on the predicted values. These synthesized molecules need to be subjected to biological screening to identify potential molecules for drug discovery research.

10aDrugs10amedicinal plants10aMetabolites10ascaffolds10atext mining10avirtual libraries10avirtual screening1 aKarade, Divya1 aVijayasarathi, Durairaj1 aKadoo, Narendra1 aVyas, Renu1 aIngle, P., K.1 aKarthikeyan, Muthukumarasamy uhttps://library.ncl.res.in/content/design-novel-drug-molecules-using-informatics-rich-secondary-metabolites-analysis-indian02365nas a2200301 4500008004100000022001400041245011000055210006900165260000800234300001200242490000700254520141200261653001301673653001001686653001601696653002301712653002101735653001501756653001701771100001601788700002601804700002501830700002101855700002401876700002001900700002001920856012301940 2020 eng d a1073-608500aDifferential modulation in metabolites revealed with the improvement in the shelf-life of alphonso fruits0 aDifferential modulation in metabolites revealed with the improve cOCT a508-5200 v623 a

Globally farmers have difficulty in extending the shelf-life of the tropical fruits due to their perishable nature. The present study aimed to assess the effect of hexanal nano-formulation treatment (NFT) on the shelf-life of Alphonso mango. Further, volatilomics was performed to explore the molecular basis of such effect. Untreated and treated fruits were sampled starting from 5th to 21st day after NFT at an interval of 4 days. Moderate changes in visual and digital colour parameters were evident from the intact and dissected fruits of NFT set compared to untreated fruits. Biochemical assays affirmed the phenotypic differences with significant changes in the colour imparting compounds like carotenoids and anthocyanins among them. Further, gas chromatography-mass spectrometry analysis revealed significant qualitative and quantitative variations in the different classes of compounds like lactones, furanones, esters, aldehydes and alcohols. Some of the key metabolites showed differential modulations among the NFT and untreated fruit sets indicating their potential role in various processes, which ultimately might have resulted in delayed ripening of the mango. Overall, this study has demonstrated the beneficial effect of hexanal and identified important metabolites with the enhanced shelf-life in Alphonso that could be useful for farmers and mango-based food/flavour industries.

10aAlphonso10aGC-MS10aMetabolites10aNano-biotechnology10aNano-formulation10aShelf-life10aVolatilomics1 aDar, Saleem1 aDholakia, Bhushan, B.1 aShanmugam, Haripriya1 aGupta, Vidya, S.1 aSubramanian, K., S.1 aSubramanian, J.1 aGiri, Ashok, P. uhttps://library.ncl.res.in/content/differential-modulation-metabolites-revealed-improvement-shelf-life-alphonso-fruits02281nas a2200265 4500008004100000022001400041245014600055210006900201260000800270300001100278490000800289520143600297653002101733653001201754653001601766653001301782653001901795653001401814100002301828700002701851700002501878700002001903700002001923856007201943 2022 eng d a0168-945200aDietary influence on modulation of Helicoverpa armigera oral secretion composition leading to differential regulation of tomato plant defense0 aDietary influence on modulation of Helicoverpa armigera oral sec cJAN a1111200 v3143 aLittle is known about how different plant-based diets influence the insect herbivores’ oral secretion (OS) composition and eventually the plant defense responses. We analyzed the OS composition of the generalist Lepidopteran insect, Helicoverpa armigera feeding on the host plant tomato (OSH), non-host plant capsicum (OSNH), and artificial diet (OSAD) using Liquid Chromatography-Quadrupole Time of Flight Mass Spectrometry. Higher numbers and levels of alkaloids and terpenoids were observed in OSH and OSNH, respectively while OSAD was rich in phospholipids. Interestingly, treatment of H. armigera OSAD, OSH and OSNH on wounded tomato leaves showed differential expression of (i) genes involved in JA and SA biosynthesis and their responsive genes, and (ii) biosynthetic pathway genes of chlorogenic acid (CGA) and trehalose, which exhibited increased accumulation along with several other plant defensive metabolites. Specifically, high levels of CGA were detected after OSH and OSNH treatments in tomato leaves. There was higher expression of the genes involved in phenylpropanoid biosynthesis, which may lead to the increased accumulation of CGA and related metabolites. In the insect bioassay, CGA significantly inhibited H. armigera larval growth. Our results underline the differential accumulation of plant and insect OS metabolites and identified potential plant metabolite(s) affecting insect growth and development.10aChlorogenic acid10adefense10aMetabolites10aNon-host10aOral secretion10atrehalose1 aKallure, Gopal, S.1 aShinde, Balkrishna, A.1 aBarvkar, Vitthal, T.1 aKumari, Archana1 aGiri, Ashok, P. uhttps://www.sciencedirect.com/science/article/pii/S016894522100316202347nas a2200265 4500008004100000022001400041245014700055210006900202260000800271300001100279490000800290520144700298653002101745653001201766653001601778653001301794653001901807653001401826100002301840700002701863700002501890700002001915700002001935856012601955 2022 eng d a0168-945200aDietary influence on modulation of Helicoverpa armigera oral secretion composition leading to differential regulation of tomato plant defense.0 aDietary influence on modulation of Helicoverpa armigera oral sec cJAN a1111200 v3143 a

Little is known about how different plant-based diets influence the insect herbivores' oral secretion (OS) composition and eventually the plant defense responses. We analyzed the OS composition of the generalist Lepidopteran insect, Helicoverpa armigera feeding on the host plant tomato (OSH), non-host plant capsicum (OSNH), and artificial diet (OSAD) using Liquid Chromatography-Quadrupole Time of Flight Mass Spectrometry. Higher numbers and levels of alkaloids and terpenoids were observed in OSH and OSNH, respectively while OSAD was rich in phospholipids. Interestingly, treatment of H. armigera OSAD, OSH and OSNH on wounded tomato leaves showed differential expression of (i) genes involved in JA and SA biosynthesis and their responsive genes, and (ii) biosynthetic pathway genes of chlorogenic acid (CGA) and trehalose, which exhibited increased accumulation along with several other plant defensive metabolites. Specifically, high levels of CGA were detected after OSH and OSNH treatments in tomato leaves. There was higher expression of the genes involved in phenyl-propanoid biosynthesis, which may lead to the increased accumulation of CGA and related metabolites. In the insect bioassay, CGA significantly inhibited H. armigera larval growth. Our results underline the differential accumulation of plant and insect OS metabolites and identified potential plant metabolite(s) affecting insect growth and development.

10aChlorogenic acid10adefense10aMetabolites10aNon-host10aOral secretion10atrehalose1 aKallure, Gopal, S.1 aShinde, Balkrishna, A.1 aBarvkar, Vitthal, T.1 aKumari, Archana1 aGiri, Ashok, P. uhttps://library.ncl.res.in/content/dietary-influence-modulation-helicoverpa-armigera-oral-secretion-composition-leading-002666nas a2200241 4500008004100000022001400041245009700055210006900152260000800221300001100229490000800240520185700248653002502105653002002130653002002150653002602170653001602196100002302212700002802235700002002263700001902283856012202302 2025 eng d a0960-741200aNavigating the challenges of engineering composite specialized metabolite pathways in plants0 aNavigating the challenges of engineering composite specialized m cMAR ae701000 v1213 a

Plants are a valuable source of diverse specialized metabolites with numerous applications. However, these compounds are often produced in limited quantities, particularly under unfavorable ecological conditions. To achieve sufficient levels of target metabolites, alternative strategies such as pathway engineering in heterologous systems like microbes (e.g., bacteria and fungi) or cell-free systems can be employed. Another approach is plant engineering, which aims to either enhance the native production in the original plant or reconstruct the target pathway in a model plant system. Although increasing metabolite production in the native plant is a promising strategy, these source plants are often exotic and pose significant challenges for genetic manipulation. Effective pathway engineering requires comprehensive prior knowledge of the genes and enzymes involved, as well as the precursor, intermediate, branching, and final metabolites. Thus, a thorough elucidation of the biosynthetic pathway is closely linked to successful metabolic engineering in host or model systems. In this review, we highlight recent advances in strategies for biosynthetic pathway elucidation and metabolic engineering. We focus on efforts to engineer complex, multi-step pathways that require the expression of at least eight genes for transient and three genes for stable transformation. Reports on the engineering of complex pathways in stably transformed plants remain relatively scarce. We discuss the major hurdles in pathway elucidation and strategies for overcoming them, followed by an overview of achievements, challenges, and solutions in pathway reconstitution through metabolic engineering. Recent advances including computer-based predictions offer valuable platforms for the sustainable production of specialized metabolites in plants.

10aBiosynthetic pathway10aEnzyme activity10aGene expression10aMetabolic engineering10aMetabolites1 aGharat, Sachin, A.1 aTamhane, Vaijayanti, A.1 aGiri, Ashok, P.1 aAharoni, Asaph uhttps://library.ncl.res.in/content/navigating-challenges-engineering-composite-specialized-metabolite-pathways-plants03085nas a2200577 4500008004100000022001400041245011300055210006900168260000800237300000700245490000700252520136700259653001001626653001601636653001701652653000801669653001101677653001001688653002001698100002301718700002601741700003301767700002501800700002001825700002001845700002001865700002201885700002201907700002101929700002201950700002201972700002201994700001802016700002402034700002402058700001602082700002802098700001902126700001402145700002802159700002002187700002402207700002202231700002502253700002002278700002002298700002102318700001502339700002302354856013002377 2025 eng d a1573-388200aRecommendations for sample selection, collection and preparation for NMR-based metabolomics studies of blood0 aRecommendations for sample selection collection and preparation  cMAY a660 v213 a

BackgroundMetabolic profiling of blood metabolites, particularly in plasma and serum, is vital for studying human diseases, human conditions, drug interventions and toxicology. The clinical significance of blood arises from its close ties to all human cells and facile accessibility. However, patient-specific variables such as age, sex, diet, lifestyle and health status, along with pre-analytical conditions (sample handling, storage, etc.), can significantly affect metabolomic measurements in whole blood, plasma, or serum studies. These factors, referred to as confounders, must be mitigated to reveal genuine metabolic changes due to illness or intervention onset.Review objectiveThis review aims to aid metabolomics researchers in collecting reliable, standardized datasets for NMR-based blood (whole/serum/plasma) metabolomics. The goal is to reduce the impact of confounding factors and enhance inter-laboratory comparability, enabling more meaningful outcomes in metabolomics studies.Key conceptsThis review outlines the main factors affecting blood metabolite levels and offers practical suggestions for what to measure and expect, how to mitigate confounding factors, how to properly prepare, handle and store blood, plasma and serum biosamples and how to report data in targeted NMR-based metabolomics studies of blood, plasma and serum.

10aBlood10aMetabolites10aMetabolomics10aNMR10aPlasma10aSerum10aStandardization1 aEmwas, Abdul-Hamid1 aZacharias, Helena, U.1 aAlborghetti, Marcos, Rodrigo1 aGowda, G., A. Nagana1 aRaftery, Daniel1 aMckay, Ryan, T.1 aChang, Chung-ke1 aSaccenti, Edoardo1 aGronwald, Wolfram1 aSchuchardt, Sven1 aLeiminger, Roland1 aMerzaban, Jasmeen1 aMadhoun, Nour, Y.1 aIqbal, Mazhar1 aAlsiary, Rawiah, A.1 aShivapurkar, Rupali1 aPain, Arnab1 aShanmugam, Dhanasekaran1 aRyan, Danielle1 aRoy, Raja1 aSchirra, Horst, Joachim1 aMorris, Vanessa1 aZeri, Ana, Carolina1 aAlahmari, Fatimah1 aKaddurah-Daouk, Rima1 aSalek, Reza, M.1 aLeVatte, Marcia1 aBerjanskii, Mark1 aLee, Brian1 aWishart, David, S. uhttps://library.ncl.res.in/content/recommendations-sample-selection-collection-and-preparation-nmr-based-metabolomics-studies