{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,28]],"date-time":"2026-10-28T22:43:49Z","timestamp":1793227429354,"version":"4.5.0"},"reference-count":69,"publisher":"MDPI AG","issue":"15","license":[{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Science, Research, and Innovation Fund","award":["Fundamental Fund (FF), Khon Kaen University"],"award-info":[{"award-number":["Fundamental Fund (FF), Khon Kaen University"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Int. J. Mol. Sci.","IJMS"],"abstract":"<jats:p>Persicaria odorata (Lour.) contains considerable amounts of phytochemicals, including phenolics and essential oils, which have been reported to inhibit \u03b1-glucosidase activity. However, which bioactive compounds play a key role in inhibiting the \u03b1-glucosidase activity is unclear. To address this issue, the methanolic extract of P. odorata was assayed via in vitro studies, and forty-four compounds in P. odorata extracts were elucidated using in silico studies. The extract strongly inhibited yeast \u03b1-glucosidase with an IC50 value of 0.31 \u00b5g\/mL, which was 450-fold more potent than acarbose (IC50 = 139.47 \u00b5g\/mL), under experimental conditions. The Lineweaver\u2013Burk plots indicated that the inhibition type of the extract on \u03b1-glucosidase is a noncompetitive inhibitor. Molecular docking demonstrated that procyanidin B (P9) and rutin (P19), which belong to the flavonoids, were predicted by computational approaches to be bioactive compounds that have more favorable binding interactions to yeast \u03b1-glucosidase residues compared to forty-four other compounds and acarbose. Molecular dynamics simulations revealed that P9 and P19 complexes with yeast \u03b1-glucosidase remained stable during the 500 ns simulations. Moreover, both P9 and P19 were predicted to qualify as \u03b1-glucosidase inhibitors with low toxicity. These findings suggest that P. odorata could be used as an alternative edible plant to manage postprandial hyperglycemia in T2DM, and could serve as basic scientific data. Further experimental studies of the pure bioactive compounds are necessary to support these findings.<\/jats:p>","DOI":"10.3390\/ijms27156885","type":"journal-article","created":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T12:57:56Z","timestamp":1785761876000},"page":"6885","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Exploring the \u03b1-Glucosidase Inhibitory Activity of Bioactive Compounds from Persicaria odorata (Lour.) Extracts via Integrated In Vitro and In Silico Studies"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-4555-3252","authenticated-orcid":false,"given":"Muhammad","family":"Subhan","sequence":"first","affiliation":[{"name":"Graduate School in Pharmaceutical Chemistry and Natural Products, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2605-5360","authenticated-orcid":false,"given":"Kamonpan","family":"Sanachai","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Faculty of Sciences, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1979-2418","authenticated-orcid":false,"given":"Bodee","family":"Nutho","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, Faculty of Science, Mahidol University, Bangkok 10400, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0775-5329","authenticated-orcid":false,"given":"Juthamat","family":"Ratha","sequence":"additional","affiliation":[{"name":"Melatonin Research Group, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4182-5565","authenticated-orcid":false,"given":"Pimolwan","family":"Siriparu","sequence":"additional","affiliation":[{"name":"Melatonin Research Group, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-8366-6506","authenticated-orcid":false,"given":"Suthida","family":"Datham","sequence":"additional","affiliation":[{"name":"Melatonin Research Group, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-9489-4817","authenticated-orcid":false,"given":"Benjamat","family":"Bangthong","sequence":"additional","affiliation":[{"name":"Melatonin Research Group, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5167-9792","authenticated-orcid":false,"given":"Tanit","family":"Padumanonda","sequence":"additional","affiliation":[{"name":"Division of Pharmacology and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8697-0718","authenticated-orcid":false,"given":"Bunleu","family":"Sungthong","sequence":"additional","affiliation":[{"name":"Integrative Pharmaceuticals and Innovation of Pharmaceutical Technology Research Unit, Faculty of Pharmacy, Mahasarakham University, Maha Sarakham 44150, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5069-2071","authenticated-orcid":false,"given":"Ploenthip","family":"Puthongking","sequence":"additional","affiliation":[{"name":"Melatonin Research Group, Khon Kaen University, Khon Kaen 40002, Thailand"},{"name":"Division of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"10347","DOI":"10.1021\/jm301304e","article-title":"\u03b1-1-C-Butyl-1, 4-dideoxy-1, 4-imino-l-arabinitol as a second-generation iminosugar-based oral \u03b1-glucosidase inhibitor for improving postprandial hyperglycemia","volume":"55","author":"Kato","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1016\/j.bioorg.2019.02.001","article-title":"Synthesis of water soluble pentacyclic dihydroxyterpene carboxylic acid derivatives coupled amino acids and their inhibition activities on \u03b1-glucosidase","volume":"86","author":"Zeng","year":"2019","journal-title":"Bioorg. Chem."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"933","DOI":"10.2165\/00003495-200363100-00002","article-title":"Is there a role for \u03b1-glucosidase inhibitors in the prevention of type 2 diabetes mellitus?","volume":"63","author":"Scheen","year":"2003","journal-title":"Drugs"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"362","DOI":"10.1016\/j.ejmech.2019.05.045","article-title":"Design and synthesis of novel xanthone-triazole derivatives as potential antidiabetic agents: \u03b1-Glucosidase inhibition and glucose uptake promotion","volume":"177","author":"Ye","year":"2019","journal-title":"Eur. J. Med. Chem."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1016\/j.bioorg.2017.12.022","article-title":"A new entry into the portfolio of \u03b1-glucosidase inhibitors as potent therapeutics for type 2 diabetes: Design, bioevaluation and one-pot multi-component synthesis of diamine-bridged coumarinyl oxadiazole conjugates","volume":"77","author":"Kazmi","year":"2018","journal-title":"Bioorg. Chem."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"6188","DOI":"10.1021\/jm800621x","article-title":"Chlorogenic acid derivatives with alkyl chains of different lengths and orientations: Potent \u03b1-glucosidase inhibitors","volume":"51","author":"Ma","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1517\/17425247.2012.663080","article-title":"Newer insights into the drug delivery approaches of \u03b1-glucosidase inhibitors","volume":"9","author":"Kumar","year":"2012","journal-title":"Expert Opin. Drug Deliv."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1268","DOI":"10.1016\/j.foodchem.2009.01.042","article-title":"Composition and enzyme inhibitory properties of finger millet (Eleusine coracana L.) seed coat phenolics: Mode of inhibition of \u03b1-glucosidase and pancreatic amylase","volume":"115","author":"Shobana","year":"2009","journal-title":"Food Chem."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1016\/S0955-2863(01)00149-8","article-title":"Efficacy and safety of Touchi extract, an \u03b1-glucosidase inhibitor derived from fermented soybeans, in non-insulin-dependent diabetic mellitus","volume":"12","author":"Hiroyuki","year":"2001","journal-title":"J. Nutr. Biochem."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"149","DOI":"10.3177\/jnsv.52.149","article-title":"Inhibition of \u03b1-glucosidase and \u03b1-amylase by flavonoids","volume":"52","author":"Tadera","year":"2006","journal-title":"J. Nutr. Sci. Vitaminol."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"112855","DOI":"10.1016\/j.indcrop.2020.112855","article-title":"New \u03b1-glucosidase inhibitors from a chemically engineered essential oil of Origanum vulgare L.","volume":"156","author":"Salazar","year":"2020","journal-title":"Ind. Crops Prod."},{"key":"ref_12","first-page":"377","article-title":"Pharmacognostic studies on Persicaria odorata (Lour.) Sojak","volume":"10","author":"Dash","year":"2016","journal-title":"J. Pharm. Res."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"45","DOI":"10.2174\/1871523017666181109144548","article-title":"Anti-inflammatory and antioxidant activities of the extracts from leaves and stems of Polygonum odoratum Lour.","volume":"18","author":"Chansiw","year":"2019","journal-title":"Anti-Inflamm. Anti-Allergy Agents Med. Chem."},{"key":"ref_14","first-page":"38","article-title":"A mini review on the methods for the extraction, isolation, and determination of P. odorata\u2019s bioactive compounds","volume":"5","author":"Kiraman","year":"2022","journal-title":"Healthscope"},{"key":"ref_15","first-page":"443","article-title":"Antimicrobial, antioxidant and anticancer activities of Thai local vegetables","volume":"3","author":"Nanasombat","year":"2009","journal-title":"J. Med. Plants Res."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"103507","DOI":"10.1016\/j.jfca.2020.103507","article-title":"Changes in the phenolic contents and composition of Persicaria odorata fresh and dried leaves","volume":"91","author":"Strawa","year":"2020","journal-title":"J. Food Compos. Anal."},{"key":"ref_17","doi-asserted-by":"crossref","unstructured":"Puthongking, P., Ratha, J., Siriparu, P., Subhan, M., Panyatip, P., Sripadung, P., Padumanonda, T., Tadtong, S., Lim, V., and Sungthong, B. (2026). Sources of polyphenols with potential \u03b1-glucosidase-inhibitory activities from Thai local edible plants: In vitro and network pharmacology approaches. Plants, 15.","DOI":"10.3390\/plants15111721"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"71","DOI":"10.2174\/2210289201304020071","article-title":"Antibacterial and antifungal properties of Persicaria odorata leaf against pathogenic bacteria and fungi","volume":"4","author":"Ridzuan","year":"2013","journal-title":"Open Conf. Proc. J."},{"key":"ref_19","first-page":"105","article-title":"Antibacterial activity of the essential oil from Persicaria odorata leaves","volume":"42","author":"Sasongko","year":"2011","journal-title":"Agric. Sci. J."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"3067","DOI":"10.1021\/jf0531611","article-title":"Comparison of volatile constituents of Persicaria odorata (Lour.) Soj\u00e1k (Polygonum odoratum Lour.) and Persicaria hydropiper L. Spach (Polygonum hydropiper L.)","volume":"54","author":"Starkenmann","year":"2006","journal-title":"J. Agric. Food Chem."},{"key":"ref_21","first-page":"e2021051","article-title":"Antioxidant, \u03b1-glucosidases and \u03b1-amylase inhibitory activities of Persicaria odorata","volume":"20","author":"Rojsanga","year":"2021","journal-title":"CMU J. Nat. Sci."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"207","DOI":"10.1016\/j.foodchem.2015.05.088","article-title":"Inhibitory kinetics and mechanism of kaempferol on \u03b1-glucosidase","volume":"190","author":"Peng","year":"2016","journal-title":"Food Chem."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"18865","DOI":"10.1038\/s41598-023-45116-0","article-title":"Structure-yeast \u03b1-glucosidase inhibitory activity relationship of 9-O-berberrubine carboxylates","volume":"13","author":"Nguyen","year":"2023","journal-title":"Sci. Rep."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"141560","DOI":"10.1016\/j.foodchem.2024.141560","article-title":"Exploring synergistic inhibitory mechanisms of flavonoid mixtures on \u03b1-glucosidase by experimental analysis and molecular dynamics simulation","volume":"464","author":"Pan","year":"2025","journal-title":"Food Chem."},{"key":"ref_25","doi-asserted-by":"crossref","unstructured":"Son, H.-U., Yoon, E.-K., Yoo, C.-Y., Park, C.-H., Bae, M.-A., Kim, T.-H., Lee, C.H., Lee, K.W., Seo, H., and Kim, K.-J. (2019). Effects of synergistic inhibition on \u03b1-glucosidase by phytoalexins in soybeans. Biomolecules, 9.","DOI":"10.20944\/preprints201910.0223.v1"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"1884","DOI":"10.1111\/ijfs.12166","article-title":"Screening culinary herbs for antioxidant and \u03b1-glucosidase inhibitory activities","volume":"48","author":"Kee","year":"2013","journal-title":"Int. J. Food Sci. Technol."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1108","DOI":"10.1039\/D1FO02995A","article-title":"Inhibitory activity of flavonoids against human sucrase-isomaltase (\u03b1-glucosidase) activity in a Caco-2\/TC7 cellular model","volume":"13","author":"Rufino","year":"2022","journal-title":"Food Funct."},{"key":"ref_28","doi-asserted-by":"crossref","unstructured":"Kalita, D., Holm, D.G., LaBarbera, D.V., Petrash, J.M., and Jayanty, S.S. (2018). Inhibition of \u03b1-glucosidase, \u03b1-amylase, and aldose reductase by potato polyphenolic compounds. PLoS ONE, 13.","DOI":"10.1371\/journal.pone.0191025"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"1255","DOI":"10.1021\/acsfoodscitech.3c00146","article-title":"Synergistic effect of acarbose\u2013chlorogenic acid on \u03b1-glucosidase inhibition: Kinetics and interaction studies reveal mixed-type inhibition and denaturant effect of chlorogenic acid","volume":"3","author":"Abioye","year":"2023","journal-title":"ACS Food Sci. Technol."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1042\/bse0590001","article-title":"Enzymes: Principles and biotechnological applications","volume":"59","author":"Robinson","year":"2015","journal-title":"Essays Biochem."},{"key":"ref_31","doi-asserted-by":"crossref","unstructured":"\u0158eb\u00ed\u010dkov\u00e1, K., Bajer, T., \u0160ilha, D., Houdkov\u00e1, M., Ventura, K., and Bajerov\u00e1, P. (2020). Chemical composition and determination of the antibacterial activity of essential oils in liquid and vapor phases extracted from two different Southeast Asian herbs\u2014Houttuynia cordata (Saururaceae) and Persicaria odorata (Polygonaceae). Molecules, 25.","DOI":"10.3390\/molecules25102432"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"279","DOI":"10.4103\/1735-5362.371584","article-title":"Ethanolic extract of Halymenia durvillei induced G2\/M arrest and altered the levels of cell cycle regulatory proteins of MDA-MB-231 triple-negative breast cancer cells","volume":"18","author":"Settacomkul","year":"2023","journal-title":"Res. Pharm. Sci."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"1081","DOI":"10.1002\/ptr.5351","article-title":"Anti-Salmonella activity of volatile compounds of Vietnam Coriander","volume":"29","author":"Fujita","year":"2015","journal-title":"Phytother. Res."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"514","DOI":"10.1016\/j.jmb.2011.02.053","article-title":"Contribution of hydrophobic interactions to protein stability","volume":"408","author":"Pace","year":"2011","journal-title":"J. Mol. Biol."},{"key":"ref_36","doi-asserted-by":"crossref","unstructured":"Patil, R., Das, S., Stanley, A., Yadav, L., Sudhakar, A., and Varma, A.K. (2010). Optimized hydrophobic interactions and hydrogen bonding at the target-ligand interface leads the pathways of drug-designing. PLoS ONE, 5.","DOI":"10.1371\/journal.pone.0012029"},{"key":"ref_37","doi-asserted-by":"crossref","unstructured":"Tuan, N.N., Thi, H.N., My, C.L.T., Hai, T.X., Trung, H.T., Kim, A.N.T., Tan, T.N., Van, T.L., Nguyen, C.Q., and Tran, Q.D. (2022). Inhibition of \u03b1-glucosidase, acetylcholinesterase, and nitric oxide production by phytochemicals isolated from Millettia speciosa\u2014In vitro and molecular docking studies. Plants, 11.","DOI":"10.3390\/plants11030388"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"4205","DOI":"10.1111\/j.1742-4658.2010.07810.x","article-title":"Crystal structures of isomaltase from Saccharomyces cerevisiae and in complex with its competitive inhibitor maltose: Crystal Structure of Isomaltase","volume":"277","author":"Yamamoto","year":"2010","journal-title":"FEBS J."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1016\/j.ddtec.2004.11.007","article-title":"Lead- and Drug-like Compounds: The Rule-of-Five Revolution","volume":"1","author":"Lipinski","year":"2004","journal-title":"Drug Discov. Today Technol."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"357","DOI":"10.2147\/DMSO.S28340","article-title":"Critical evaluation of the role of acarbose in the treatment of diabetes: Patient considerations","volume":"5","author":"Rosak","year":"2012","journal-title":"Diabetes Metab. Syndr. Obes."},{"key":"ref_41","doi-asserted-by":"crossref","unstructured":"Abchir, O., Khedraoui, M., Nour, H., Yamari, I., Errougui, A., Samadi, A., and Chtita, S. (2024). Integrative approach for designing novel triazole derivatives as \u03b1-glucosidase inhibitors: QSAR, molecular docking, ADMET, and molecular dynamics investigations. Pharmaceuticals, 17.","DOI":"10.3390\/ph17020261"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","article-title":"pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures","volume":"58","author":"Pires","year":"2015","journal-title":"J. Med. Chem."},{"key":"ref_43","doi-asserted-by":"crossref","unstructured":"Nguyen, T.-T.-L., Duong, V.-A., and Maeng, H.-J. (2021). Pharmaceutical formulations with P-glycoprotein inhibitory effect as promising approaches for enhancing oral drug absorption and bioavailability. Pharmaceutics, 13.","DOI":"10.3390\/pharmaceutics13071103"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"C1130","DOI":"10.1111\/1750-3841.12491","article-title":"GC-MS-based metabolite profiling of Cosmos caudatus leaves possessing alpha-glucosidase inhibitory activity","volume":"79","author":"Javadi","year":"2014","journal-title":"J. Food Sci."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"e04392","DOI":"10.1016\/j.heliyon.2020.e04392","article-title":"Alpha glucosidase inhibition activity of phenolic fraction from Simarouba glauca: An in-vitro, in-silico and kinetic study","volume":"6","author":"Mugaranja","year":"2020","journal-title":"Heliyon"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"756","DOI":"10.1016\/j.nut.2004.10.014","article-title":"Inhibitory effect of pine extract on \u03b1-glucosidase activity and postprandial hyperglycemia","volume":"21","author":"Kim","year":"2005","journal-title":"Nutrition"},{"key":"ref_47","doi-asserted-by":"crossref","unstructured":"Siriparu, P., Panyatip, P., Pota, T., Ratha, J., Yongram, C., Srisongkram, T., Sungthong, B., and Puthongking, P. (2022). Effect of germination and illumination on melatonin and its metabolites, phenolic content, and antioxidant activity in mung bean sprouts. Plants, 11.","DOI":"10.3390\/plants11212990"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1016\/j.ejmech.2018.05.046","article-title":"New 6-amino-pyrido[2,3-d]pyrimidine-2,4-diones as novel agents to treat type 2 diabetes: A simple and efficient synthesis, \u03b1-glucosidase inhibition, molecular modeling and kinetic study","volume":"155","author":"Adib","year":"2018","journal-title":"Eur. J. Med. Chem."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1016\/j.ijbiomac.2013.12.007","article-title":"\u03b1-Glucosidase inhibition by luteolin: Kinetics, interaction and molecular docking","volume":"64","author":"Yan","year":"2014","journal-title":"Int. J. Biol. Macromol."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/s13205-020-02547-0","article-title":"In silico docking studies of \u03b1-amylase inhibitors from the anti-diabetic plant Leucas ciliata Benth. and an endophyte, Streptomyces longisporoflavus","volume":"11","author":"Akshatha","year":"2021","journal-title":"3 Biotech"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"105362","DOI":"10.1016\/j.jff.2022.105362","article-title":"Identification of \u03b1-glucosidase inhibitors from Mulberry Using UF-UPLC-QTOF-MS\/MS and molecular docking","volume":"101","author":"Abudurexiti","year":"2023","journal-title":"J. Funct. Foods"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"6293","DOI":"10.1007\/s11030-025-11141-6","article-title":"Mechanistic study of \u03b1-mangostin derivatives as potent \u03b1-glucosidase inhibitors","volume":"29","author":"Sanachai","year":"2025","journal-title":"Mol. Divers"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"105688","DOI":"10.1016\/j.fitote.2023.105688","article-title":"\u03b1-Glucosidase inhibitors from the husks of Rice Oryza sativa L.","volume":"171","author":"Wang","year":"2023","journal-title":"Fitoterapia"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"W665","DOI":"10.1093\/nar\/gkh381","article-title":"PDB2PQR: An automated pipeline for the setup of Poisson\u2013Boltzmann electrostatics calculations","volume":"32","author":"Dolinsky","year":"2004","journal-title":"Nucleic Acids Res."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"103491","DOI":"10.1016\/j.bioorg.2019.103491","article-title":"Synthesis and molecular docking studies of imines as \u03b1-glucosidase and \u03b1-amylase inhibitors","volume":"94","author":"Bastidas","year":"2020","journal-title":"Bioorg. Chem."},{"key":"ref_56","first-page":"e13550","article-title":"Insight into interaction mechanism between theaflavin-3-gallate and \u03b1-glucosidase using spectroscopy and molecular docking analysis","volume":"45","author":"Li","year":"2021","journal-title":"J. Food Biochem."},{"key":"ref_57","doi-asserted-by":"crossref","unstructured":"Sakulkeo, O., Wattanapiromsakul, C., Pitakbut, T., and Dej-adisai, S. (2022). Alpha-glucosidase inhibition and molecular docking of isolated compounds from traditional Thai medicinal plant, Neuropeltis racemosa Wall. Molecules, 27.","DOI":"10.3390\/molecules27030639"},{"key":"ref_58","doi-asserted-by":"crossref","unstructured":"Nutho, B., and Tungmunnithum, D. (2023). Exploring major flavonoid phytochemicals from Nelumbo nucifera Gaertn. as potential skin anti-Aging agents: In silico and in vitro evaluations. IJMS, 24.","DOI":"10.3390\/ijms242316571"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"112533","DOI":"10.1016\/j.postharvbio.2023.112533","article-title":"Sulfur metabolism in durian pulps: Factors contributing to the production of volatile sulfur compounds during fruit ripening","volume":"206","author":"Pinsorn","year":"2023","journal-title":"Postharvest Biol. Technol."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"528","DOI":"10.1021\/acs.jctc.9b00591","article-title":"ff19SB: Amino-acid-specific protein backbone parameters trained against quantum mechanics energy surfaces in solution","volume":"16","author":"Tian","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Particle mesh Ewald: An N log(N) method for Ewald sums in large systems","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","article-title":"Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes","volume":"23","author":"Ryckaert","year":"1977","journal-title":"J. Comput. Phys."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"6363","DOI":"10.1063\/1.1667473","article-title":"Synchronization of trajectories in canonical molecular-dynamics simulations: Observation, explanation, and exploitation","volume":"120","author":"Uberuaga","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"3084","DOI":"10.1021\/ct400341p","article-title":"PTRAJ and CPPTRAJ: Software for processing and analysis of molecular dynamics trajectory data","volume":"9","author":"Roe","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"MMPBSA.py: An efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","article-title":"SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. 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