{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T07:19:33Z","timestamp":1790839173962,"version":"4.1.0"},"reference-count":45,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2022,3,10]],"date-time":"2022-03-10T00:00:00Z","timestamp":1646870400000},"content-version":"vor","delay-in-days":68,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["81771756"],"award-info":[{"award-number":["81771756"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002703","name":"Jiangsu University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002703","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["BioMed Research International"],"published-print":{"date-parts":[[2022,1]]},"abstract":"<jats:p>\n                    Antibiotic resistance is one of the significant problems globally; there is an increase in resistance with introducing every new class of antibiotics. Further, this has become one of the reasons for arising of new resistance mechanisms in\n                    <jats:italic>Acinetobacter baumannii<\/jats:italic>\n                    . In this study, we have screened natural compounds as a possible inhibitor against the NDM\u20101\n                    <jats:italic>\u03b2<\/jats:italic>\n                    \u2010lactamase enzyme from\n                    <jats:italic>A. baumannii<\/jats:italic>\n                    using a combination of\n                    <jats:italic>in silico<\/jats:italic>\n                    methods and\n                    <jats:italic>in vitro<\/jats:italic>\n                    evaluation. The database of natural compounds was screened against NDM\u20101 protein, using Glide docking, followed by QM\u2010polarised ligand docking (QPLD). When the screened hits were validated\n                    <jats:italic>in vitro<\/jats:italic>\n                    , withaferin A and mangiferin had good IC\n                    <jats:sub>50<\/jats:sub>\n                    values in reducing the activity of NDM\u20101 enzymes, and their fractional inhibitory concentration index (FICI) was ascertained in combination with imipenem. The withaferin A and mangiferin\u2010NDM\u20101 docking complexes were analyzed for structural stability by molecular dynamic simulation analysis using GROMACS for 100\u2009ns. The molecular properties of the natural compounds were then calculated using density functional theory (DFT). Withaferin A and mangiferin showed promising inhibitory activity and can be a natural compound candidate inhibitor synergistically used along with carbapenems against NDM\u20101 producing\n                    <jats:italic>A. baumannii<\/jats:italic>\n                    .\n                  <\/jats:p>","DOI":"10.1155\/2022\/4230788","type":"journal-article","created":{"date-parts":[[2022,3,10]],"date-time":"2022-03-10T14:05:09Z","timestamp":1646921109000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":36,"title":["<i>In Silico<\/i>\n                    and\n                    <i>In Vitro<\/i>\n                    Screening of Natural Compounds as Broad\u2010Spectrum\n                    <i>\u03b2<\/i>\n                    \u2010Lactamase Inhibitors against\n                    <i>Acinetobacter baumannii<\/i>\n                    New Delhi Metallo\u2010\n                    <i>\u03b2<\/i>\n                    \u2010lactamase\u20101 (NDM\u20101)"],"prefix":"10.1155","volume":"2022","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5592-0857","authenticated-orcid":false,"given":"Aparna","family":"Vasudevan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2906-8386","authenticated-orcid":false,"given":"Dinesh Kumar","family":"Kesavan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8241-2433","authenticated-orcid":false,"given":"Liang","family":"Wu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5998-5575","authenticated-orcid":false,"given":"Zhaoliang","family":"Su","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6584-1183","authenticated-orcid":false,"given":"Shengjun","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2319-5264","authenticated-orcid":false,"given":"Mohan Kumar","family":"Ramasamy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6912-4835","authenticated-orcid":false,"given":"Waheeta","family":"Hopper","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2568-7393","authenticated-orcid":false,"given":"Huaxi","family":"Xu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,3,10]]},"reference":[{"key":"e_1_2_9_1_2","doi-asserted-by":"publisher","DOI":"10.2147\/IDR.S166750"},{"key":"e_1_2_9_2_2","article-title":"Acinetobacter baumannii: evolution of antimicrobial resistance\u2014treatment options. Seminars in respiratory and critical care medicine","volume":"36","author":"Doi Y.","year":"2015","journal-title":"NIH Public Access"},{"key":"e_1_2_9_3_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1469-0691.2006.01456.x"},{"key":"e_1_2_9_4_2","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.01009-09"},{"key":"e_1_2_9_5_2","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.00774-09"},{"key":"e_1_2_9_6_2","doi-asserted-by":"publisher","DOI":"10.1093\/jac\/dkq273"},{"key":"e_1_2_9_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/S1473-3099(10)70143-2"},{"key":"e_1_2_9_8_2","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0023606"},{"key":"e_1_2_9_9_2","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.02247-12"},{"key":"e_1_2_9_10_2","article-title":"Developing new antimicrobial therapies: are synergistic combinations of plant extracts\/compounds with conventional antibiotics the solution?","volume":"11","author":"Cheesman M. J.","year":"2017","journal-title":"Pharmacognosy Reviews"},{"key":"e_1_2_9_11_2","doi-asserted-by":"publisher","DOI":"10.1002\/elps.200900140"},{"key":"e_1_2_9_12_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889892009944"},{"key":"e_1_2_9_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560020916"},{"key":"e_1_2_9_14_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1853201"},{"key":"e_1_2_9_15_2","unstructured":"US Department of Agriculture ARS Dr. Duke\u2019s Phytochemical and Ethnobotanical Databases. Home Page 1992-2016."},{"key":"e_1_2_9_16_2","doi-asserted-by":"publisher","DOI":"10.1007\/s40203-021-00081-2"},{"key":"e_1_2_9_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/bi400215w"},{"key":"e_1_2_9_18_2","doi-asserted-by":"publisher","DOI":"10.1038\/aps.2013.129"},{"key":"e_1_2_9_19_2","doi-asserted-by":"crossref","unstructured":"ChinnasamyS. SelvarajG. KaushikA. C. KaliamurthiS. NangrajA. S. SelvarajC. SinghS. K. ThirugnanasambandamR. GuK. andWeiD. Q. Identification of potent inhibitors against Aurora kinase A using molecular docking and molecular dynamics simulation studies 2019 http:\/\/Preprints.org.","DOI":"10.20944\/preprints201908.0238.v1"},{"key":"e_1_2_9_20_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-79153-w"},{"key":"e_1_2_9_21_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2020.e04642"},{"key":"e_1_2_9_22_2","doi-asserted-by":"publisher","DOI":"10.1016\/S1056-8719(00)00107-6"},{"key":"e_1_2_9_23_2","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1796799"},{"key":"e_1_2_9_24_2","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1817787"},{"key":"e_1_2_9_25_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci500020m"},{"key":"e_1_2_9_26_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature13445"},{"key":"e_1_2_9_27_2","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0244967"},{"key":"e_1_2_9_28_2","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0101840"},{"key":"e_1_2_9_29_2","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-814619-4.00010-0"},{"key":"e_1_2_9_30_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.steroids.2011.05.012"},{"key":"e_1_2_9_31_2","doi-asserted-by":"publisher","DOI":"10.1016\/bs.acr.2015.12.001"},{"key":"e_1_2_9_32_2","doi-asserted-by":"publisher","DOI":"10.1186\/s12944-017-0449-y"},{"key":"e_1_2_9_33_2","doi-asserted-by":"publisher","DOI":"10.3390\/ijms9030355"},{"key":"e_1_2_9_34_2","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-398456-2.00047-5"},{"key":"e_1_2_9_35_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsps.2016.04.025"},{"key":"e_1_2_9_36_2","doi-asserted-by":"publisher","DOI":"10.18632\/oncotarget.27519"},{"key":"e_1_2_9_37_2","doi-asserted-by":"publisher","DOI":"10.1055\/s-0034-1394906"},{"key":"e_1_2_9_38_2","first-page":"213","article-title":"Novel method to isolate withaferin A from Withania somnifera roots and its bioactivity","volume":"20","author":"Kannan N.","year":"2007","journal-title":"Allelopathy Journal"},{"key":"e_1_2_9_39_2","doi-asserted-by":"publisher","DOI":"10.1248\/bpb.24.1009"},{"key":"e_1_2_9_40_2","doi-asserted-by":"publisher","DOI":"10.4103\/0250-474X.56023"},{"key":"e_1_2_9_41_2","first-page":"14","article-title":"Synergistic antibacterial activity of mangiferin with antibiotics against Staphylococcus aureus","volume":"12","author":"Mazlan N. A.","year":"2019","journal-title":"Drug Invention Today"},{"key":"e_1_2_9_42_2","first-page":"49","article-title":"Isolation of mangiferin from flowering buds of Mangifera indica L and its evaluation of in vitro antibacterial activity","volume":"4","author":"Biswas T.","year":"2015","journal-title":"J Pharm Anal"},{"key":"e_1_2_9_43_2","doi-asserted-by":"publisher","DOI":"10.1016\/S2221-1691(12)60329-3"},{"key":"e_1_2_9_44_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2008.03.053"},{"key":"e_1_2_9_45_2","doi-asserted-by":"publisher","DOI":"10.3390\/biom10101379"}],"container-title":["BioMed Research International"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/downloads.hindawi.com\/journals\/bmri\/2022\/4230788.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/downloads.hindawi.com\/journals\/bmri\/2022\/4230788.xml","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1155\/2022\/4230788","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,31]],"date-time":"2024-12-31T15:22:07Z","timestamp":1735658527000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1155\/2022\/4230788"}},"subtitle":[],"editor":[{"given":"Chunpeng","family":"Wan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"editor"}]}],"short-title":[],"issued":{"date-parts":[[2022,1]]},"references-count":45,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2022,1]]}},"alternative-id":["10.1155\/2022\/4230788"],"URL":"https:\/\/doi.org\/10.1155\/2022\/4230788","archive":["Portico"],"relation":{},"ISSN":["2314-6133","2314-6141"],"issn-type":[{"value":"2314-6133","type":"print"},{"value":"2314-6141","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,1]]},"assertion":[{"value":"2021-12-29","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-02-17","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-03-10","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"4230788"}}