{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T19:32:19Z","timestamp":1790796739753,"version":"4.1.0"},"reference-count":66,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2025,2,14]],"date-time":"2025-02-14T00:00:00Z","timestamp":1739491200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Mol. Biosci."],"abstract":"<jats:sec><jats:title>Purpose<\/jats:title><jats:p>To explore the phytochemical composition of <jats:italic>Schleichera oleosa<\/jats:italic> bark and evaluate its potential antimalarial activity through <jats:italic>in vitro<\/jats:italic> and <jats:italic>in silico<\/jats:italic> analyses.<\/jats:p><\/jats:sec><jats:sec><jats:title>Methods<\/jats:title><jats:p>The bark of <jats:italic>S. oleosa<\/jats:italic> was subjected to Soxhlet extraction using petroleum ether, chloroform, and methanol. The quantitative analysis of the extracts was performed to determine total phenolic, flavonoid, and tannin contents. Advanced analytical techniques such as Gas Chromatography-Mass Spectrometry (GC-MS) and Liquid Chromatography-Mass Spectrometry (LC-MS) were employed to identify 175 phytoconstituents from the methanolic extract In-vitro antimalarial activity was assessed against Plasmodium falciparum using the candle jar method, measuring parasite growth inhibition. The inhibitory concentration (IC50) values were calculated and compared with standard antimalarial drugs, chloroquine and quinine. Furthermore, computational analyses, including molecular docking and molecular dynamics simulations, were conducted to evaluate the interactions of identified phytochemicals with key malarial targets (1CEQ and 4ZL4). The efficacy of these compounds was compared with standard drugs like artesunate and chloroquine. Additionally, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling and drug-likeness assessments were performed.<\/jats:p><\/jats:sec><jats:sec><jats:title>Results<\/jats:title><jats:p>The methanolic extract of <jats:italic>S. oleosa<\/jats:italic> exhibited promising <jats:italic>in-vitro<\/jats:italic> antimalarial activity with an average IC50 value of 0.780 \u03bcg\/mL, which, while higher than chloroquine (0.020 \u03bcg\/mL) and quinine (0.268 \u03bcg\/mL), still demonstrated significant efficacy. GC-MS and LC-MS analyses identified 175 phytoconstituents, among which two novel lead compounds, scillarenin and 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2(3H)-ylidene) methyl] phenyl beta-Dglucopyranoside, exhibited the highest docking scores and favorable ADMET profiles. Molecular docking and dynamics simulations confirmed strong binding affinities to malarial targets, surpassing some standard drugs in efficacy.<\/jats:p><\/jats:sec><jats:sec><jats:title>Conclusion<\/jats:title><jats:p>This study reports, for the first time, the antimalarial potential of bioactive constituents derived from the bark of <jats:italic>S. oleosa<\/jats:italic>. The identified compounds, scillarenin and 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2(3H)-ylidene) methyl] phenyl beta-D-glucopyranoside, demonstrated promising antiplasmodial activity, validating traditional medicinal claims. The findings highlight the potential of <jats:italic>S. oleosa<\/jats:italic> as a source of novel antimalarial agents with fewer side effects compared to existing therapies. Further <jats:italic>in vivo<\/jats:italic> studies are warranted to confirm these results and support the development of new antimalarial drugs. This groundbreaking discovery contributes to the growing evidence supporting the role of medicinal plants in drug discovery.<\/jats:p><\/jats:sec>","DOI":"10.3389\/fmolb.2025.1543939","type":"journal-article","created":{"date-parts":[[2025,2,14]],"date-time":"2025-02-14T05:10:54Z","timestamp":1739509854000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":7,"title":["Metabolite profiling, antimalarial potentials of Schleichera oleosa using LC-MS and GC-MS: in vitro, molecular docking and molecular dynamics"],"prefix":"10.3389","volume":"12","author":[{"given":"Peetha","family":"Vanaja","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"N. S. Hari Narayana","family":"Moorthy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vivek Singh","family":"Rajpoot","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Harshawardhan","family":"Rao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rohit Kumar","family":"Goswami","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paranthaman","family":"Subash","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sulekha","family":"Khute","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kareti Srinivasa","family":"Rao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2025,2,14]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"e02205","DOI":"10.1016\/j.sciaf.2024.e02205","article-title":"In silico and in vivo anti-inflammatory effect of eugenol and acetyleugenol","volume":"24","author":"Abdou","year":"2024","journal-title":"Sci. Afr."},{"key":"B2","doi-asserted-by":"publisher","first-page":"386","DOI":"10.1186\/s12906-017-1894-x","article-title":"Polarity directed optimization of phytochemical and in vitro biological potential of an indigenous folklore: quercus dilatata Lindl. ex Royle","volume":"17","author":"Ahmed","year":"2017","journal-title":"BMC Complement. Altern. Med."},{"key":"B3","doi-asserted-by":"publisher","first-page":"576","DOI":"10.1007\/s11694-016-9425-x","article-title":"Effect of extraction solvent and various drying methods on polyphenol content and antioxidant activities of yuzu (Citrus junos Sieb ex Tanaka)","volume":"11","author":"Assefa","year":"2017","journal-title":"J. Food Meas. Charact."},{"key":"B4","doi-asserted-by":"publisher","first-page":"152","DOI":"10.1007\/s11306-018-1449-2","article-title":"Review of recent developments in GC\u2013MS approaches to metabolomics-based research","volume":"14","author":"Beale","year":"2018","journal-title":"Metabolomics"},{"key":"B5","doi-asserted-by":"publisher","first-page":"31274","DOI":"10.1021\/acsomega.4c02718","article-title":"A Comprehensive review on advanced extraction techniques for retrieving bioactive components from natural sources","volume":"9","author":"Bhadange","year":"2024","journal-title":"ACS omega"},{"key":"B6","doi-asserted-by":"publisher","first-page":"224","DOI":"10.1016\/j.jopr.2012.11.003","article-title":"A review on Schleichera oleosa: pharmacological and environmental aspects","volume":"6","author":"Bhatia","year":"2013","journal-title":"J. Pharm. Res."},{"key":"B7","doi-asserted-by":"publisher","first-page":"505","DOI":"10.5958\/0974-360x.2020.00097.9","article-title":"Liquid chromatography-mass spectrometry technique-A review","volume":"13","author":"Bhole","year":"2020","journal-title":"Res. J. Pharm. Technol."},{"key":"B8","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1016\/j.parint.2014.10.010","article-title":"Bioactivity-guided isolation of antiplasmodial constituents from Conyza sumatrensis (Retz.) E.H. Walker","volume":"64","author":"Boniface","year":"2015","journal-title":"Parasitol. Int."},{"key":"B9","doi-asserted-by":"publisher","first-page":"e202402366","DOI":"10.1002\/cbdv.202402366","article-title":"Exploring antimalarial and cytotoxic activities of Hibiscus cannabinus and Corchorus capsularis extracts through in\u2010vitro and in\u2010silico approaches","author":"Brahma","year":"2024","journal-title":"Chem. & Biodivers."},{"key":"B10","doi-asserted-by":"publisher","first-page":"1578","DOI":"10.1021\/ed200713p","article-title":"Nature\u2019s chiral catalyst and anti-malarial agent: isolation and structure elucidation of cinchonine and quinine from cinchona calisaya","volume":"89","author":"Carroll","year":"2012","journal-title":"J. Chem. Educ."},{"key":"B11","doi-asserted-by":"crossref","first-page":"731","DOI":"10.1016\/B978-0-12-814421-3.00021-X","article-title":"Computer-aided prediction of pharmacokinetic (ADMET) properties","volume-title":"Dosage form design parameters","author":"Chandrasekaran","year":"2018"},{"key":"B12","doi-asserted-by":"publisher","first-page":"1077","DOI":"10.3109\/13880209.2015.1103272","article-title":"Anti-HIV-1 integrase compounds from Dioscorea bulbifera and molecular docking study","volume":"54","author":"Chaniad","year":"2016","journal-title":"Pharm. Biol."},{"key":"B13","doi-asserted-by":"publisher","first-page":"2765","DOI":"10.1021\/acs.cgd.7b01503","article-title":"\u03c0\u2013\u03c0 stacking interaction: a nondestructive and facile means in material engineering for bioapplications","volume":"18","author":"Chen","year":"2018","journal-title":"Cryst. Growth & Des."},{"key":"B14","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1201\/9780203303061-19","article-title":"Isolation of artemisinin as antimalarial drugs from Artemisia annua L. cultivated in Indonesia","volume":"12","author":"Dahnum","year":"2012","journal-title":"Int. J. Od. Basic Sci. Citeseer"},{"key":"B15","doi-asserted-by":"publisher","first-page":"12","DOI":"10.22271\/tpi.2023.v12.i6ac.20771","article-title":"Phytochemical analysis and evaluation of antimalarial activity of Azadirachta indica","volume":"3","author":"Deshpande","year":"2014","journal-title":"Pharma Innovation"},{"key":"B16","doi-asserted-by":"publisher","first-page":"e1554","DOI":"10.1002\/wnan.1554","article-title":"Integration of target discovery, drug discovery and drug delivery: a review on computational strategies","volume":"11","author":"Duarte","year":"2019","journal-title":"Wiley Interdiscip. Rev. Nanomedicine Nanobiotechnology"},{"key":"B66","doi-asserted-by":"publisher","first-page":"e1005659","DOI":"10.1371\/journal.pcbi.1005659","article-title":"OpenMM 7: Rapid development of high performance algorithms for molecular dynamics","volume":"13","author":"Eastman","year":"2017","journal-title":"PLOS Computa. Biol. Edited. Robe. Gentle."},{"key":"B17","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1016\/j.jtcme.2018.02.003","article-title":"Phytochemical evaluation and anti-hemorrhoidal activity of bark of Acacia ferruginea DC","volume":"9","author":"Faujdar","year":"2019","journal-title":"J. Tradit. Complement. Med."},{"key":"B18","doi-asserted-by":"publisher","first-page":"306","DOI":"10.1016\/j.cbpa.2008.03.016","article-title":"The impact of natural products upon modern drug discovery","volume":"12","author":"Ganesan","year":"2008","journal-title":"Curr. Opin. Chem. Biol."},{"key":"B19","doi-asserted-by":"publisher","first-page":"1370","DOI":"10.1021\/jf048396b","article-title":"Rapid determination of polyphenols and vitamin C in plant-derived products","volume":"53","author":"Georg\u00e9","year":"","journal-title":"J. Agric. Food Chem."},{"key":"B20","doi-asserted-by":"publisher","first-page":"1370","DOI":"10.1021\/jf048396b","article-title":"Rapid determination of polyphenols and vitamin C in plant-derived products","volume":"53","author":"Georg\u00e9","year":"","journal-title":"J. Agric. Food Chem."},{"key":"B21","doi-asserted-by":"publisher","first-page":"231","DOI":"10.4103\/0250-474X.91568","article-title":"Triterpenoids from Schleichera oleosa of Darjeeling foothills and their antimicrobial activity","volume":"73","author":"Ghosh","year":"2011","journal-title":"Indian J. Pharm. Sci."},{"key":"B22","doi-asserted-by":"publisher","first-page":"295","DOI":"10.20959\/wjpr201710-9370","article-title":"AYURVEDIC, Phytochemical and pharmacological review of Schleichera oleosa (lour.) Oken: a traditional plant with enormous biological activity","author":"Goswami","year":"2017","journal-title":"World J. Pharm. Res."},{"key":"B23","doi-asserted-by":"publisher","first-page":"809","DOI":"10.1021\/jf60218a027","article-title":"Protein precipitation method for the quantitative determination of tannins","volume":"26","author":"Hagerman","year":"1978","journal-title":"J. Agric. Food Chem."},{"key":"B24","doi-asserted-by":"publisher","first-page":"e01944","DOI":"10.1016\/j.sciaf.2023.e01944","article-title":"In vitro antiplasmodial activity, LC-MS analysis, and molecular docking studies of bioactive compounds from Tetrapleura tetraptera (Fabaceae) fruits","volume":"22","author":"Hamidu","year":"2023","journal-title":"Sci. Afr."},{"key":"B25","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1186\/s13104-022-05946-z","article-title":"Development and optimizing a simple and cost-effective medium for in vitro culture of Plasmodium berghei-ANKA strain with conserving its infectivity in BALB\/c mice","volume":"15","author":"Hanifian","year":"2022","journal-title":"BMC Res. Notes"},{"key":"B26","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1186\/s13029-015-0037-3","article-title":"Molecular-docking study of malaria drug target enzyme transketolase in Plasmodium falciparum 3D7 portends the novel approach to its treatment","volume":"10","author":"Hasan","year":"2015","journal-title":"Source code Biol. Med."},{"key":"B27","doi-asserted-by":"publisher","first-page":"e1393","DOI":"10.1002\/wcms.1393","article-title":"Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity","volume":"9","author":"Huggins","year":"2019","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"B28","doi-asserted-by":"publisher","first-page":"44","DOI":"10.22159\/ijpps.2022v14i4.43181","article-title":"Molecular docking study on phytoconstituents of traditional ayurvedic drug tulsi (Ocimum sanctum linn.) against covid-19 mpro enzyme: an in silico study","author":"Jain","year":"2022","journal-title":"Int. J. Pharm. Pharm. Sci."},{"key":"B29","doi-asserted-by":"publisher","first-page":"3135","DOI":"10.1007\/s00216-019-01781-7","article-title":"Characterization of the chemical composition of Drimia numidica plant parts using high-resolution mass spectrometry: study of their total phenolic content and antioxidant activity","volume":"411","author":"Kakouri","year":"2019","journal-title":"Anal. Bioanal. Chem."},{"key":"B30","doi-asserted-by":"publisher","first-page":"e74761","DOI":"10.1371\/journal.pone.0074761","article-title":"In silico and in vivo anti-malarial studies of 18\u03b2 glycyrrhetinic acid from Glycyrrhiza glabra","volume":"8","author":"Kalani","year":"2013","journal-title":"PLoS ONE"},{"key":"B31","doi-asserted-by":"publisher","first-page":"1101","DOI":"10.30574\/wjarr.2023.17.1.0024","article-title":"A review on phytochemistry and pharmacological activities of Schleichera oleosa (Lour.) Oken","volume":"17","author":"Karthikeyan","year":"2023","journal-title":"World J. Adv. Res. Rev."},{"key":"B32","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1007\/springerreference_69393","article-title":"Evaluation of antioxident activity, in-vitro antimicrobial activity and phytoconstituents of Schleichera oleosa (Lour.) Oken","volume":"6","author":"Khandekar","year":"2015","journal-title":"Int. J. Biol. Pharm. Res."},{"key":"B33","doi-asserted-by":"publisher","first-page":"730","DOI":"10.3390\/molecules27030730","article-title":"Modern methods of pre-treatment of plant material for the extraction of bioactive compounds","volume":"27","author":"Krakowska-Sieprawska","year":"2022","journal-title":"Molecules"},{"key":"B34","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s11101-024-10028-y","article-title":"Recent advancement in mass based plant metabolomics: techniques, tools, and analytical approaches","author":"Kumar","year":"2024","journal-title":"Phytochem. Rev."},{"key":"B35","first-page":"477","article-title":"Investigation of phytochemical constituents and some biochemical properties of the bark of Schleichera oleosa (Lour.) Oken.(GYO)","volume":"17","author":"Kyaw","year":"2019","journal-title":"J. Myanmar Acad. Arts Sci."},{"key":"B65","doi-asserted-by":"publisher","first-page":"745","DOI":"10.1080\/08927022.2015.1089991","article-title":"N-octane diffusivity enhancement via carbon dioxide in silica slit-shaped nanopores \u2013 a molecular dynamics simulation","volume":"42","author":"Le","year":"2016","journal-title":"Molec. Simula."},{"key":"B36","doi-asserted-by":"publisher","first-page":"82","DOI":"10.1080\/10826068.2018.1536994","article-title":"Flavonoid content and antioxidant activity of Artemisia vulgaris L. \u201chairy\u201d roots","volume":"49","author":"Matvieieva","year":"","journal-title":"Prep. Biochem. Biotechnol."},{"key":"B37","doi-asserted-by":"publisher","first-page":"82","DOI":"10.1080\/10826068.2018.1536994","article-title":"Flavonoid content and antioxidant activity of Artemisia vulgaris L. \u201chairy\u201d roots","volume":"49","author":"Matvieieva","year":"","journal-title":"Prep. Biochem. Biotechnol."},{"key":"B38","doi-asserted-by":"publisher","first-page":"104","DOI":"10.20307\/nps.2023.29.2.104","article-title":"In-silico studies of boerhavia diffusa (purnarnava) phytoconstituents as ACE II inhibitor: strategies to combat COVID-19 and associated diseases","volume":"29","author":"Maurya","year":"2023","journal-title":"Nat. Prod. Sci."},{"key":"B39","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1007\/s10086-012-1303-5","article-title":"Evaluation of anti-acne activity of selected Sudanese medicinal plants","volume":"59","author":"Muddathir","year":"2013","journal-title":"J. Wood Sci."},{"key":"B40","doi-asserted-by":"publisher","first-page":"17","DOI":"10.26480\/msp.01.2017.17.26","article-title":"Bioactive compounds from medicinal plants and their importance in drug discovery in Pakistan","volume":"1","author":"Mustafa","year":"2017","journal-title":"Matrix Sci. Pharma"},{"key":"B41","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/978-1-4614-8757-9_149-1","article-title":"Pharmacology of antimalarial drugs, current anti-malarials","volume-title":"Encyclopedia of malaria","author":"Na-Bangchang","year":"2019"},{"key":"B42","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/s41579-024-01099-x","article-title":"Towards next-generation treatment options to combat Plasmodium falciparum malaria","author":"Okombo","year":"2024","journal-title":"Nat. Rev. Microbiol."},{"key":"B43","doi-asserted-by":"publisher","first-page":"6","DOI":"10.1186\/s13588-014-0006-x","article-title":"The potential of anti-malarial compounds derived from African medicinal plants, part III: an in silico evaluation of drug metabolism and pharmacokinetics profiling","volume":"4","author":"Ongu\u00e9n\u00e9","year":"2014","journal-title":"Med. Chem. Lett."},{"key":"B44","doi-asserted-by":"publisher","first-page":"113739","DOI":"10.1016\/j.foodres.2023.113739","article-title":"Phenolic-rich extracts from toasted white and tannin sorghum flours have distinct profiles influencing their antioxidant, antiproliferative, anti-adhesive, anti-invasive, and antimalarial activities","volume":"176","author":"Paes","year":"2024","journal-title":"Food Res. Int."},{"key":"B45","doi-asserted-by":"publisher","first-page":"2","DOI":"10.4103\/2229-4708.72222","article-title":"Introduction to hyphenated techniques and their applications in pharmacy","volume":"1","author":"Patel","year":"2010","journal-title":"Pharm. Methods"},{"key":"B46","doi-asserted-by":"publisher","first-page":"261","DOI":"10.1002\/9781394188741.ch20","article-title":"Epidemiology and current trends in malaria. Rising contagious diseases: basics","author":"Patel","year":"2024","journal-title":"Manag. Treat."},{"key":"B47","doi-asserted-by":"publisher","first-page":"A1","DOI":"10.1016\/j.matpr.2021.12.142","article-title":"Phytochemical screening, total phenolic, flavonoid contents, and antioxidant activities of four spices commonly used in Vietnamese traditional medicine","volume":"56","author":"Phong","year":"2022","journal-title":"Mater. Today Proc."},{"key":"B48","doi-asserted-by":"publisher","first-page":"100481","DOI":"10.1016\/j.scp.2021.100481","article-title":"Tannins medical\/pharmacological and related applications: a critical review","volume":"22","author":"Pizzi","year":"2021","journal-title":"Sustain. Chem. Pharm."},{"key":"B49","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/978-3-031-21973-3_39-1","article-title":"Conservation and sustainable uses of medicinal plants phytochemicals","volume-title":"Herbal medicine phytochemistry, reference series in phytochemistry","author":"Raj","year":"2023"},{"key":"B50","doi-asserted-by":"publisher","first-page":"e202301416","DOI":"10.1002\/cbdv.202301416","article-title":"In silico exploration of potential phytoconstituents from the bark extract of Boswellia serrata for hemorrhoidal disease: molecular docking and molecular dynamics analysis","volume":"21","author":"Rao","year":"2024","journal-title":"Chem. Biodivers."},{"key":"B51","doi-asserted-by":"publisher","first-page":"461","DOI":"10.1055\/s-2007-967167","article-title":"Antioxidant, antimalarial and antimicrobial activities of tannin-rich fractions, ellagitannins and phenolic acids from Punica granatum L","volume":"53","author":"Reddy","year":"2007","journal-title":"Planta medica"},{"key":"B52","doi-asserted-by":"publisher","first-page":"100","DOI":"10.1038\/s41570-018-0018-6","article-title":"Metal\u2013ligand interactions in drug design","volume":"2","author":"Riccardi","year":"2018","journal-title":"Nat. Rev. Chem."},{"key":"B53","doi-asserted-by":"publisher","first-page":"625","DOI":"10.1093\/milmed\/134.9.802","article-title":"Gametocytocidal and sporontocidal effects of primaquine and of sulfadiazine with pyrimethamine in a chloroquine-resistant strain of Plasmodium falciparum","volume":"38","author":"Rieckmann","year":"1968","journal-title":"Bull. World Health Organ."},{"key":"B54","doi-asserted-by":"publisher","first-page":"172","DOI":"10.1186\/s43141-021-00273-5","article-title":"Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)","volume":"19","author":"Saliu","year":"2021","journal-title":"J. Genet. Eng. Biotechnol."},{"key":"B55","doi-asserted-by":"publisher","DOI":"10.20944\/preprints202010.0576.v2","article-title":"Exploratory analysis into the in vitro and in silico activity of E","author":"Sazed","year":"2021","journal-title":"fusca Lour. (Fabaceae) Elucidates Subst. Antiplasmodial Activity Plant"},{"key":"B56","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1016\/j.plefa.2014.09.008","article-title":"Echinococcus granulosus antigen B: a Hydrophobic Ligand Binding Protein at the host\u2013parasite interface","volume":"93","author":"Silva-\u00c1lvarez","year":"2015","journal-title":"Prostagl. Leukot. Essent. Fat. Acids"},{"key":"B57","doi-asserted-by":"publisher","first-page":"613","DOI":"10.1080\/10408440903120975","article-title":"Development of in vitro systems for nanotoxicology: methodological considerations","volume":"39","author":"Stone","year":"2009","journal-title":"Crit. Rev. Toxicol."},{"key":"B58","doi-asserted-by":"publisher","first-page":"101285","DOI":"10.1016\/j.jscs.2021.101285","article-title":"In silico molecular docking analysis for potential anti-Alzheimer\u2019s compounds from the methanolic leaf extract of Erythroxylum monogynum using Gas chromatography\u2013mass spectrometry","volume":"25","author":"Subash","year":"2021","journal-title":"J. Saudi Chem. Soc."},{"key":"B59","doi-asserted-by":"publisher","first-page":"49","DOI":"10.59415\/ijfas.v1i4.33","article-title":"Elucidating the precise interaction of reduced and oxidized states of Neuroglobin with Ubc12 and Cop9 using molecular mechanics studies","volume":"1","author":"Suri","year":"2012","journal-title":"Int. J. Fundam. Appl. Sci. IJFAS"},{"key":"B60","doi-asserted-by":"publisher","first-page":"254","DOI":"10.1007\/s00044-010-9297-2","article-title":"In vitro antiradical properties and total phenolic contents in methanol extract\/fractions from bark of Schleichera oleosa (Lour.) Oken","volume":"20","author":"Thind","year":"2011","journal-title":"Med. Chem. Res."},{"key":"B64","doi-asserted-by":"publisher","first-page":"e27880","DOI":"10.1016\/j.heliyon.2024.e27880","article-title":"In silico molecular docking and dynamic simulation of anti-cholinesterase compounds from the extract of Catunaregam spinosa for possible treatment of Alzheimer\u2019s disease","volume":"10","author":"Thandivel","year":"2024","journal-title":"Heliyon"},{"key":"B61","doi-asserted-by":"publisher","first-page":"121","DOI":"10.7324\/JAPS.2015.501121","article-title":"Synthesis and in vitro anti microbial evaluation including anti-malarial activity of pyrazole based novel cinnoline derivatives","author":"Unnissa","year":"2015","journal-title":"J. Appl. Pharm. Sci."},{"key":"B63","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1155\/2013\/428378","article-title":"Molecular docking and quantum mechanical studies on pelargonidin-3-glucoside as renoprotective ACE inhibitor","author":"Usha","year":"2013","journal-title":"ISRN. Computa. Biolo."},{"key":"B62","doi-asserted-by":"publisher","first-page":"723","DOI":"10.1016\/S0140-6736(13)60024-0","article-title":"Erratum: malaria (the lancet (2014) 383 (723-735))","volume":"383","author":"White","year":"2014","journal-title":"Lancet"}],"container-title":["Frontiers in Molecular Biosciences"],"original-title":[],"link":[{"URL":"https:\/\/www.frontiersin.org\/articles\/10.3389\/fmolb.2025.1543939\/full","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,14]],"date-time":"2025-02-14T05:10:59Z","timestamp":1739509859000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.frontiersin.org\/articles\/10.3389\/fmolb.2025.1543939\/full"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,2,14]]},"references-count":66,"alternative-id":["10.3389\/fmolb.2025.1543939"],"URL":"https:\/\/doi.org\/10.3389\/fmolb.2025.1543939","relation":{},"ISSN":["2296-889X"],"issn-type":[{"value":"2296-889X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,2,14]]},"article-number":"1543939"}}