{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T00:59:02Z","timestamp":1768870742422,"version":"3.49.0"},"reference-count":90,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T00:00:00Z","timestamp":1690848000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research, India","doi-asserted-by":"publisher","award":["09\/1217(0067)\/2019-EMR-I"],"award-info":[{"award-number":["09\/1217(0067)\/2019-EMR-I"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002742","name":"Banaras Hindu University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002742","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011067","name":"Indian Institute of Technology Mandi","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100011067","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2023,8]]},"DOI":"10.1016\/j.compbiolchem.2023.107896","type":"journal-article","created":{"date-parts":[[2023,5,22]],"date-time":"2023-05-22T11:49:39Z","timestamp":1684756179000},"page":"107896","update-policy":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":9,"special_numbering":"C","title":["HR-LCMS and evaluation of anti-diabetic activity of Hemidesmus indicus (anantmool): Kinetic study, and molecular modelling approach"],"prefix":"10.1016","volume":"105","author":[{"given":"Sonali","family":"Kumari","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ravi","family":"Saini","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aditi","family":"Bhatnagar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abha","family":"Mishra","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2023.107896_bib1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"Gromacs: high performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib2","doi-asserted-by":"crossref","first-page":"16779","DOI":"10.1039\/D2RA00373B","article-title":"Computational identification of natural product inhibitors against EGFR double mutant (T790M\/L858R) by integrating ADMET, machine learning, molecular docking and a dynamics approach","volume":"12","author":"Agarwal","year":"2022","journal-title":"RSC Adv."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib3","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/srep34984","article-title":"Structural insights into conformational stability of both wild-type and mutant EZH2 receptor","volume":"6","author":"Aier","year":"2016","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib4","doi-asserted-by":"crossref","first-page":"58","DOI":"10.1002\/(SICI)1099-1573(199602)10:1<58::AID-PTR775>3.0.CO;2-F","article-title":"Viper venom neutralization by Indian medicinal plant (Hemidesmus indicus and Pluchea indica) root extracts","volume":"10","author":"Alam","year":"1996","journal-title":"Phyther. Res."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib5","doi-asserted-by":"crossref","DOI":"10.1111\/jfbc.12927","article-title":"Antidiabetic activity\u2010guided isolation of gallic and protocatechuic acids from Hibiscus sabdariffa calyxes","volume":"43","author":"Alegbe","year":"2019","journal-title":"J. Food Biochem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib6","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1016\/j.jep.2006.04.004","article-title":"\u03b1-Amylase inhibitory activity of some Malaysian plants used to treat diabetes; with particular reference to Phyllanthus amarus","volume":"107","author":"Ali","year":"2006","journal-title":"J. Ethnopharmacol."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib7","first-page":"231","article-title":"An in vitro investigation into the mechanism of anti-diabetic activity of selected medicinal plants","volume":"6","author":"Archit","year":"2013","journal-title":"Int. J. Drug Dev. Res."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib8","first-page":"399","article-title":"Hepatoprotective activity of Hemidesmus indicus R. Br. in rats","volume":"44","author":"Baheti","year":"2006","journal-title":"Indian J. Exp. Biol."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib9","first-page":"428","article-title":"Qualitative and quantitative analysis of phytochemicals in Senecio biafrae leaf. Int","volume":"1","author":"Basiru","year":"2013","journal-title":"J. Pharm. Biol. Sci."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib10","doi-asserted-by":"crossref","first-page":"8725","DOI":"10.3390\/molecules18088725","article-title":"Polyphenolic composition, antioxidant and antibacterial activities for two Romanian subspecies of Achillea distans Waldst. et Kit. ex Willd","volume":"18","author":"Benedec","year":"2013","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib11","doi-asserted-by":"crossref","first-page":"12562","DOI":"10.1021\/acsomega.8b01476","article-title":"Efficient synthesis and in silico studies of the benzimidazole hybrid scaffold with the quinolinyloxadiazole skeleton with potential \u03b1-glucosidase inhibitory, anticoagulant, and antiplatelet activities for type-II diabetes mellitus management and treating","volume":"3","author":"Bharadwaj","year":"2018","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib12","first-page":"2014","article-title":"In silico molecular docking and in vitro antidiabetic studies of dihydropyrimido[4,5-A]acridin-2-Amines","author":"Bharathi","year":"2014","journal-title":"Biomed. Res. Int."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib13","first-page":"1","article-title":"Molecular modelling and in vitro studies of Daruharidra as a potent alpha-amylase inhibitor","volume":"0","author":"Bhatnagar","year":"2022","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib14","series-title":"Discovery studio visualizer. San Diego, CA, USA","first-page":"936","author":"Biovia","year":"2017"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib15","doi-asserted-by":"crossref","first-page":"1730","DOI":"10.1002\/pro.5560040908","article-title":"The structure of human pancreatic \u03b1\u2010amylase at 1.8 \u00c5 resolution and comparisons with related enzymes","volume":"4","author":"Brayer","year":"1995","journal-title":"Protein Sci."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib16","doi-asserted-by":"crossref","first-page":"4778","DOI":"10.1021\/bi9921182","article-title":"Subsite mapping of the human pancreatic \u03b1-amylase active site through structural, kinetic, and mutagenesis techniques","volume":"39","author":"Brayer","year":"2000","journal-title":"Biochemistry"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib17","doi-asserted-by":"crossref","first-page":"D464","DOI":"10.1093\/nar\/gky1004","article-title":"RCSB Protein Data Bank: biological macromolecular structures enabling research and education in fundamental biology, biomedicine, biotechnology and energy","volume":"47","author":"Burley","year":"2019","journal-title":"Nucleic Acids Res"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib18","first-page":"178","article-title":"Estimation of total flavonoid content in propolis by two complementary colometric methods","volume":"10","author":"Chang","year":"2002","journal-title":"J. Food Drug Anal."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib19","doi-asserted-by":"crossref","DOI":"10.1016\/j.arabjc.2021.103422","article-title":"Molecular docking of phenolic compounds and screening of antioxidant and antidiabetic potential of Olea europaea L. Ethanolic leaves extract","volume":"14","author":"Chigurupati","year":"2021","journal-title":"Arab. J. Chem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib20","doi-asserted-by":"crossref","first-page":"1","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. Rep."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib21","doi-asserted-by":"crossref","first-page":"2409","DOI":"10.1021\/acs.jcim.2c00057","article-title":"Quantum mechanics\/molecular mechanics studies on the catalytic mechanism of a novel esterase (FmtA) of Staphylococcus aureus","volume":"62","author":"Dalal","year":"2022","journal-title":"J. Chem. Inf. Model"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib22","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1002\/ptr.4788","article-title":"The bioactive and therapeutic potential of hemidesmus indicus R. Br. (Indian Sarsaparilla) root","volume":"27","author":"Das","year":"2013","journal-title":"Phyther. Res."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib23","first-page":"82","article-title":"Pymol: an open-source molecular graphics tool","volume":"40","author":"DeLano","year":"2002","journal-title":"CCP4 Newsl. Protein Crystallogr."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib24","doi-asserted-by":"crossref","first-page":"1337","DOI":"10.2741\/4859","article-title":"In-silico approach to identify novel potent inhibitors against GraR of S. aureus","volume":"25","author":"Dhankhar","year":"2020","journal-title":"Front. Biosci."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib25","doi-asserted-by":"crossref","DOI":"10.1016\/j.abb.2020.108590","article-title":"Characterization of dye-decolorizing peroxidase from Bacillus subtilis","volume":"693","author":"Dhankhar","year":"2020","journal-title":"Arch. Biochem. Biophys."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib26","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1016\/j.jfda.2013.11.001","article-title":"Effect of extraction solvent on total phenol content, total flavonoid content, and antioxidant activity of Limnophila aromatica","volume":"22","author":"Do","year":"2014","journal-title":"J. Food Drug Anal."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib27","doi-asserted-by":"crossref","first-page":"2800","DOI":"10.1002\/jcc.21859","article-title":"Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime\/MM-GBSA calculation","volume":"32","author":"Du","year":"2011","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib28","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-018-3705-9","article-title":"Potential antidiabetic activity and molecular docking studies of novel synthesized 3.6-dimethyl-5-oxo-pyrido [3, 4-f][1, 2, 4] triazepino [2, 3-a] benzimidazole and 10-amino-2-methyl-4-oxo pyrimido [1, 2-a] benzimidazole derivatives","volume":"24","author":"El Bakri","year":"2018","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib29","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1155\/2016\/5601327","article-title":"Qualitative and quantitative determination of phytochemical contents of indigenous nigerian softwoods","volume":"2016","author":"Ezeonu","year":"2016","journal-title":"New J. Sci."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib30","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1016\/j.jep.2013.02.009","article-title":"Hemidesmus indicus induces apoptosis as well as differentiation in a human promyelocytic leukemic cell line","volume":"147","author":"Ferruzzi","year":"2013","journal-title":"J. Ethnopharmacol."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib31","doi-asserted-by":"crossref","first-page":"905","DOI":"10.1038\/nprot.2016.051","article-title":"Computational protein\u2013ligand docking and virtual drug screening with the AutoDock suite","volume":"11","author":"Forli","year":"2016","journal-title":"Nat. Protoc."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib32","doi-asserted-by":"crossref","first-page":"3388","DOI":"10.1016\/j.jksus.2020.09.026","article-title":"Synthesis of novel indole, 1, 2, 4-triazole derivatives as potential glucosidase inhibitors","volume":"32","author":"Gani","year":"2020","journal-title":"J. King Saud. Univ."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib33","doi-asserted-by":"crossref","first-page":"11287","DOI":"10.1021\/acs.chemrev.1c00965","article-title":"Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2","volume":"122","author":"Gao","year":"2022","journal-title":"Chem. Rev."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib34","doi-asserted-by":"crossref","first-page":"6","DOI":"10.4103\/0973-3930.41979","article-title":"Hypoglycemic activity of Hemidesmus indicus R. Br. on streptozotocin- induced diabetic rats","volume":"28","author":"Gayathri","year":"2008","journal-title":"Int. J. Diabetes Dev. Ctries"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib35","doi-asserted-by":"crossref","first-page":"6320","DOI":"10.1002\/fsn3.1987","article-title":"Inhibitors of \u03b1-amylase and \u03b1-glucosidase: potential linkage for whole cereal foods on prevention of hyperglycemia","volume":"8","author":"Gong","year":"2020","journal-title":"Food Sci. Nutr."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib36","doi-asserted-by":"crossref","first-page":"2714","DOI":"10.1002\/elps.1150181505","article-title":"SWISS\u2010MODEL and the Swiss\u2010Pdb Viewer: an environment for comparative protein modeling","volume":"18","author":"Guex","year":"1997","journal-title":"Electrophoresis"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib37","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1007\/s13659-020-00290-w","article-title":"Repression of polyol pathway activity by Hemidesmus indicus var. pubescens R.Br. Linn root extract, an aldose reductase inhibitor: an in silico and ex vivo study","volume":"11","author":"Haroon","year":"2021","journal-title":"Nat. Prod. Bioprospect."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib38","article-title":"Bioactivity\u2010guided isolation of antidiabetic principles from the methanolic leaf extract of Bryophyllum pinnatum","volume":"42","author":"Ibitoye","year":"2018","journal-title":"J. Food Biochem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib39","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1111\/cbdd.13909","article-title":"Alpha-amylase as molecular target for treatment of diabetes mellitus: a comprehensive review","volume":"98","author":"Kaur","year":"2021","journal-title":"Chem. Biol. Drug Des."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib40","doi-asserted-by":"crossref","first-page":"843","DOI":"10.1080\/17460441.2016.1216967","article-title":"Getting the most out of PubChem for virtual screening","volume":"11","author":"Kim","year":"2016","journal-title":"Expert Opin. Drug Discov."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib41","first-page":"1","article-title":"Exploring Chemical Information in PubChem","author":"Kim","year":"2021","journal-title":"Curr. Protoc."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib42","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":"10.1016\/j.compbiolchem.2023.107896_bib43","first-page":"397","article-title":"Hemidesmus indicus commonly known as Indian Sarsaparilla-un update","volume":"4","author":"Lakshmi","year":"2013","journal-title":"Int. J. Pharma Bio Sci."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib44","doi-asserted-by":"crossref","first-page":"582","DOI":"10.1002\/oms.1210110605","article-title":"A comparison of negative and positive ion mass spectrometry","volume":"11","author":"Large","year":"1976","journal-title":"Org. Mass Spectrom."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib45","doi-asserted-by":"crossref","DOI":"10.1016\/j.lwt.2021.112455","article-title":"Food-derived non-phenolic \u03b1-amylase and \u03b1-glucosidase inhibitors for controlling starch digestion rate and guiding diabetes-friendly recipes","volume":"153","author":"Li","year":"2022","journal-title":"Lwt"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib46","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":"10.1016\/j.compbiolchem.2023.107896_bib47","doi-asserted-by":"crossref","first-page":"2","DOI":"10.3390\/pr10040780","article-title":"Evaluation of porcine and Aspergillus oryzae \u03b1-amylases as possible model for the human enzyme","volume":"10","author":"Marengo","year":"2022","journal-title":"Processes"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib48","first-page":"95","article-title":"Use of genetic and protein markers for characterization of medicinal Ayurvedic plants","volume":"1","author":"Matharu","year":"2010","journal-title":"Int. J. Pharm. Sci. Res."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib49","doi-asserted-by":"crossref","first-page":"1301","DOI":"10.1351\/pac200274071301","article-title":"Antidiabetogenic constituents from several natural medicines","volume":"74","author":"Matsuda","year":"2002","journal-title":"Pure Appl. Chem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib50","first-page":"101","article-title":"Inhibitory effects of rosmarinic acid extracts on porcine pancreatic amylase in vitro","volume":"13","author":"McCue","year":"2004","journal-title":"Asia Pac. J. Clin. Nutr."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib51","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1016\/S1995-7645(12)60011-X","article-title":"Anti-arthritis activity of roots of Hemidesmus indicus R.Br. (Anantmul) in rats","volume":"5","author":"Mehta","year":"2012","journal-title":"Asian Pac. J. Trop. Med"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib52","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3389\/fchem.2021.622898","article-title":"Structural basis of potential inhibitors targeting SARS-CoV-2 main protease","volume":"9","author":"Mengist","year":"2021","journal-title":"Front. Chem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib53","doi-asserted-by":"crossref","first-page":"2132","DOI":"10.51470\/PLANTARCHIVES.2021.v21.S1.352","article-title":"Hemidesmus Indicus (L.) R. Br.: an overview","volume":"21","author":"Moorthy","year":"2021","journal-title":"Plant Arch."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib54","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1007\/s00044-019-02457-8","article-title":"Synthesis, Type II diabetes inhibitory activity, antimicrobial evaluation and docking studies of indeno [1, 2-c] pyrazol-4 (1H)-ones","volume":"29","author":"Mor","year":"2020","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib55","doi-asserted-by":"crossref","DOI":"10.1016\/j.jep.2020.112644","article-title":"Chemical profiling of secondary metabolites from Himatanthus drasticus (Mart.) Plumel latex with inhibitory action against the enzymes \u03b1-amylase and \u03b1-glucosidase: in vitro and in silico assays","volume":"253","author":"Morais","year":"2020","journal-title":"J. Ethnopharmacol."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib56","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":"10.1016\/j.compbiolchem.2023.107896_bib57","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1016\/j.metabol.2009.02.003","article-title":"Acarbose attenuates postprandial hyperlipidemia: investigation in an intestinal absorptive cell model","volume":"58","author":"Nakano","year":"2009","journal-title":"Metabolism"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib58","doi-asserted-by":"crossref","DOI":"10.1016\/j.jep.2020.112609","article-title":"Indian Sarsaparilla (Hemidesmus indicus): recent progress in research on ethnobotany, phytochemistry and pharmacology","volume":"254","author":"Nandy","year":"2020","journal-title":"J. Ethnopharmacol."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib59","doi-asserted-by":"crossref","first-page":"S539","DOI":"10.1016\/S2221-1691(12)60269-X","article-title":"Quantification of phytochemical constituents and in-vitro antioxidant activity of Mesua ferrea leaves","volume":"2","author":"Narender Prasad","year":"2012","journal-title":"Asian Pac. J. Trop. Biomed."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib60","first-page":"3","article-title":"A review on the extraction methods use in medicinal plants, principle, strength and limitation","volume":"04","author":"Nn","year":"2015","journal-title":"Med. Aromat. Plants"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib61","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3390\/antiox9111089","article-title":"Hr-lcms-based metabolite profiling, antioxidant, and anticancer properties of teucrium polium l. Methanolic extract: computational and in vitro study","volume":"9","author":"Noumi","year":"2020","journal-title":"Antioxidants"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib62","first-page":"1","article-title":"Open Babel: an open chemical toolbox","volume":"3","author":"O\u2019Boyle","year":"2011","journal-title":"J. Chemin.-."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib63","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1007\/s42485-019-00021-x","article-title":"Studies on the interaction mechanisms of Garcinia kolaviron constituents with selected diabetes and neurodegenerative disease targets","volume":"10","author":"Ogunwa","year":"2019","journal-title":"J. Proteins Proteom."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib64","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1371\/journal.pone.0268269","article-title":"Molecular docking, simulation and binding free energy analysis of small molecules as Pf HT1 inhibitors","volume":"17","author":"Owoloye","year":"2022","journal-title":"PLoS One"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib65","first-page":"1","article-title":"Computational investigation of natural compounds as potential main protease (M pro) inhibitors for SARS-CoV-2 virus","author":"Patel","year":"2022","journal-title":"Comput. Biol. Med."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib66","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":"10.1016\/j.compbiolchem.2023.107896_bib67","doi-asserted-by":"crossref","first-page":"845","DOI":"10.1093\/bioinformatics\/btt055","article-title":"GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit","volume":"29","author":"Pronk","year":"2013","journal-title":"Bioinformatics"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib68","first-page":"1575","article-title":"Evaluation of antimicrobial property of root extract of hemidesmus indicus using agar well","volume":"10","author":"Rathod","year":"2021","journal-title":"World J. Pharm. Res."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib69","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1002\/jcb.27398","article-title":"Taxifolin prevents postprandial hyperglycemia by regulating the activity of \u03b1\u2010amylase: Evidence from an in vivo and in silico studies","volume":"120","author":"Rehman","year":"2019","journal-title":"J. Cell. Biochem"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib70","doi-asserted-by":"crossref","first-page":"19045","DOI":"10.1021\/acsomega.1c02350","article-title":"Phytochemical profiling in conjunction with in vitro and in silico studies to identify human \u03b1-amylase inhibitors in Leucaena leucocephala (Lam.) De Wit for the treatment of diabetes mellitus","volume":"6","author":"Renganathan","year":"2021","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib71","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3389\/fmicb.2015.00577","article-title":"Mechanism of antibacterial action of the alcoholic extracts of Hemidesmus indicus (L.) R. Br. ex Schult, Leucas aspera (Wild.), Plumbago zeylanica L., and Tridax procumbens (L.) R. Br. ex Schult","volume":"6","author":"Saritha","year":"2015","journal-title":"Front. Microbiol."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib72","doi-asserted-by":"crossref","first-page":"2079","DOI":"10.1007\/s00044-018-2217-6","article-title":"Naturally bioactive compounds from Hemimycale aff arabica: antimicrobial, antiglycation, cytotoxicity, and molecular docking studies","volume":"27","author":"Shaaban","year":"2018","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib73","first-page":"2021","article-title":"In vitro and in silico evaluation for the inhibitory action of O. basilicum methanol extract on \u03b1 -glucosidase and \u03b1 -amylase. evidence-based complement","author":"Shanak","year":"2021","journal-title":"Altern. Med."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib74","doi-asserted-by":"crossref","DOI":"10.1016\/j.cbi.2023.110352","article-title":"Discovery of inhibitors against SARS-CoV-2 main protease using fragment-based drug design","author":"Shao","year":"2023","journal-title":"Chem. Biol. Interact."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib75","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2020.103642","article-title":"Synthesis of sulpha drug based hydroxytriazene derivatives: anti-diabetic, antioxidant, anti-inflammatory activity and their molecular docking studies","volume":"96","author":"Sharma","year":"2020","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib76","doi-asserted-by":"crossref","first-page":"782","DOI":"10.1016\/j.jmb.2007.10.069","article-title":"Human intestinal maltase-glucoamylase: crystal structure of the N-terminal catalytic subunit and basis of inhibition and substrate specificity","volume":"375","author":"Sim","year":"2008","journal-title":"J. Mol. Biol."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib77","doi-asserted-by":"crossref","first-page":"17763","DOI":"10.1074\/jbc.M109.078980","article-title":"Structural basis for substrate selectivity in human maltase-glucoamylase and sucrase-isomaltase N-terminal domains","volume":"285","author":"Sim","year":"2010","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib78","doi-asserted-by":"crossref","first-page":"1128","DOI":"10.1080\/07391102.2020.1822917","article-title":"Molecular dynamics simulation and free energy calculation studies of Coagulin L as dipeptidyl peptidase-4 inhibitor","volume":"40","author":"Singh","year":"2020","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib79","first-page":"1","article-title":"Novel allosteric inhibitor to target drug resistance in EGFR mutant: molecular modelling and free energy approach","author":"Singh","year":"2022","journal-title":"Mol. Simul."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib80","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1007\/s00044-018-2272-z","article-title":"Comparative \u03b1-glucosidase and \u03b1-amylase inhibition studies of rhodanine\u2013pyrazole conjugates and their simple rhodanine analogues","volume":"28","author":"Singh","year":"2019","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib81","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/1756-0500-5-367","article-title":"ACPYPE - AnteChamber PYthon Parser interfacE","volume":"5","author":"Sousa Da Silva","year":"2012","journal-title":"BMC Res. Notes"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib82","first-page":"4","article-title":"Antidiabetic and antihypercholesterolemic effect of Hemidesmus indicus Linn.R. root in Alloxan induced diabetic rats","volume":"26","author":"Sowmia","year":"2007","journal-title":"Anc. Sci. Life"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib83","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/s40816-020-00219-3","article-title":"Identification of bioactive compounds by GC-MS and \u03b1-amylase and \u03b1-glucosidase inhibitory activity of Rauvolfia tetraphylla L. and Oroxylum indicum (L.) Kurz: an in vitro and in silico approach","volume":"6","author":"Swargiary","year":"2020","journal-title":"Clin. Phytoscience"},{"key":"10.1016\/j.compbiolchem.2023.107896_bib84","first-page":"256","article-title":"Phytochemical and pharmacological benefits of Hemidesmus indicus: an updated review","volume":"8","author":"Swathi","year":"2019","journal-title":"J. Pharmacogn. Phytochem."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib85","doi-asserted-by":"crossref","DOI":"10.1155\/2019\/8178294","article-title":"Evaluation of the use of different solvents for phytochemical constituents, antioxidants, and in vitro anti-inflammatory activities of Severinia buxifolia","volume":"2019","author":"Truong","year":"2019","journal-title":"J. Food Qual."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib86","first-page":"289","article-title":"Qualitative phytochemical screening and in vitro antimicrobial effects of methanol stem bark extract of Ficus thonningii (Moraceae)","volume":"6","author":"Usman","year":"2009","journal-title":"Afr. J. Tradit. Complem. Altern. Med."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib87","doi-asserted-by":"crossref","first-page":"6281","DOI":"10.1021\/acs.jctc.1c00645","article-title":"Gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS","volume":"17","author":"Vald\u00e9s-Tresanco","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib88","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1038\/nrd1032","article-title":"ADMET in silico modelling: towards prediction paradise?","volume":"2","author":"Van De Waterbeemd","year":"2003","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib89","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1016\/j.etap.2013.02.011","article-title":"Gallic acid: molecular rival of cancer","volume":"35","author":"Verma","year":"2013","journal-title":"Environ. Toxicol. Pharmacol."},{"key":"10.1016\/j.compbiolchem.2023.107896_bib90","doi-asserted-by":"crossref","first-page":"4240","DOI":"10.1039\/C9CP06459A","article-title":"Improving the performance of the MM\/PBSA and MM\/GBSA methods in recognizing the native structure of the Bcl-2 family using the interaction entropy method","volume":"22","author":"Zhong","year":"2020","journal-title":"Phys. Chem. Chem. Phys."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/api.elsevier.com\/content\/article\/PII:S1476927123000877?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/api.elsevier.com\/content\/article\/PII:S1476927123000877?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T13:26:02Z","timestamp":1761485162000},"score":1,"resource":{"primary":{"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927123000877"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,8]]},"references-count":90,"alternative-id":["S1476927123000877"],"URL":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.1016\/j.compbiolchem.2023.107896","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2023,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"HR-LCMS and evaluation of anti-diabetic activity of Hemidesmus indicus (anantmool): Kinetic study, and molecular modelling approach","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.1016\/j.compbiolchem.2023.107896","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2023 Elsevier Ltd. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"107896"}}