{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,17]],"date-time":"2025-10-17T14:07:57Z","timestamp":1760710077832,"version":"3.32.0"},"reference-count":49,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2019,12,1]],"date-time":"2019-12-01T00:00:00Z","timestamp":1575158400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2019,12,1]],"date-time":"2019-12-01T00:00:00Z","timestamp":1575158400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2019,12,1]],"date-time":"2019-12-01T00:00:00Z","timestamp":1575158400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Quant. Biol."],"published-print":{"date-parts":[[2019,12]]},"abstract":"<jats:sec><jats:title>Background<\/jats:title><jats:p>Hepatitis B virus (HBV) has affected over 300\u00a0million people worldwide which causes to induce mostly liver disease and liver cancer. It is a member of the family Hepadnaviridae which is a small DNA virus with unusual characters like retroviruses. Generally, hepatoprotective drugs provoke some side effects in human beings. For the reason, this study aims to identify alternative drug molecules from the natural source of medicinal plants with smaller quantity of side effects than those conventional drugs in treating HBV.<\/jats:p><\/jats:sec><jats:sec><jats:title>Methods<\/jats:title><jats:p>We developed computational methods for calculating drug and target binding resemblance using the Maestro v10.2 of Schrodinger suite. The target and ligand molecules were obtained from recognized databases. Ligand molecules of 40\u00a0phytoconstituents were retrieved from variety of plants after we executed crucial analyses such as molecular docking and absorption, distribution, metabolism, and excretion (ADME) analysis.<\/jats:p><\/jats:sec><jats:sec><jats:title>Results<\/jats:title><jats:p>In the docking analysis, the natural analogues repandusinic acid showed better docking scores of \u201314.768 with good binding contacts. The remaining bioactive molecules corilagin, furosin, nirurin, iso\u2010quercetin and gallocatechin also showed better docking scores.<\/jats:p><\/jats:sec><jats:sec><jats:title>Conclusion<\/jats:title><jats:p>This computational analysis reveals that repandusinic acid is a suitable drug candidate for HBV. Therefore, we recommend that this analogue is suitable in further exploration using <jats:italic>in vitro<\/jats:italic> studies.<\/jats:p><\/jats:sec>","DOI":"10.1007\/s40484-019-0179-4","type":"journal-article","created":{"date-parts":[[2019,12,19]],"date-time":"2019-12-19T15:02:58Z","timestamp":1576767778000},"page":"302-312","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Molecular modeling studies of repandusinic acid as potent small molecule for hepatitis B virus through molecular docking and ADME analysis"],"prefix":"10.1002","volume":"7","author":[{"given":"Vijayakumar","family":"Subramaniyan","sequence":"first","affiliation":[{"name":"Computational Phytochemistry Lab PG and Research Department of Botany and Microbiology AVVM Sri Pushpam College (Autonomous) Thanjavur Tamil Nadu 613503 India"}]},{"given":"Reetha","family":"Sekar","sequence":"additional","affiliation":[{"name":"Computational Phytochemistry Lab PG and Research Department of Botany and Microbiology AVVM Sri Pushpam College (Autonomous) Thanjavur Tamil Nadu 613503 India"}]},{"given":"Arulmozhi","family":"Praveenkumar","sequence":"additional","affiliation":[{"name":"Computational Phytochemistry Lab PG and Research Department of Botany and Microbiology AVVM Sri Pushpam College (Autonomous) Thanjavur Tamil Nadu 613503 India"}]},{"given":"Rajalakshmi","family":"Selvam","sequence":"additional","affiliation":[{"name":"Computational Phytochemistry Lab PG and Research Department of Botany and Microbiology AVVM Sri Pushpam College (Autonomous) Thanjavur Tamil Nadu 613503 India"}]}],"member":"311","published-online":{"date-parts":[[2019,12]]},"reference":[{"key":"e_1_2_7_2_2","first-page":"2548","article-title":"Molecular docking study ON NS5B polymerase of hepatitis C virus by screening of volatile com\u2010pounds from Acacia concinna and ADMET prediction","volume":"4","author":"Balavignesh V.","year":"2013","journal-title":"Int. J. Pharm. Life Sci"},{"key":"e_1_2_7_3_2","first-page":"11","article-title":"Quantitative ethnobotanical survey of traditional siddha medical practitioners from thiruvarur district with hepatoprotective potentials through in silico methods, Achieve","volume":"10","author":"Vijayakumar S.","year":"2016","journal-title":"Life Sci."},{"key":"e_1_2_7_4_2","first-page":"2548","article-title":"Molecular docking study ON NS5B polymerase of hepatitis C virus by screening of volatile compounds from Acacia concinna and ADMET prediction.","volume":"4","author":"Balavignesh V.","year":"2013","journal-title":"Int. J. Pharma. Life Sci."},{"key":"e_1_2_7_5_2","doi-asserted-by":"publisher","DOI":"10.1186\/s12941\u2010016\u20100138\u20100"},{"key":"e_1_2_7_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.stem.2016.05.009"},{"key":"e_1_2_7_7_2","doi-asserted-by":"publisher","DOI":"10.1128\/jvi.71.8.6194-6199.1997"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1128\/jvi.67.3.1218-1226.1993"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF02254999"},{"key":"e_1_2_7_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.arabjc.2013.03.007"},{"key":"e_1_2_7_11_2","first-page":"74","article-title":"Comparative molecular docking study of rutin against GABA A type receptor and 4\u2010aminobutyrate\u2010aminotransferase for anti\u2010convulsant activity.","volume":"9","author":"Velmurugan V.","year":"2014","journal-title":"J. Chem. Pharm. Res."},{"key":"e_1_2_7_12_2","first-page":"74","article-title":"Docking and ligand binding affinity: uses and pitfalls.","volume":"3","author":"Yunta M. J. R.","year":"2016","journal-title":"Ame. J. Model Optimiz."},{"key":"e_1_2_7_13_2","doi-asserted-by":"publisher","DOI":"10.1128\/mBio.01051\u201013"},{"key":"e_1_2_7_14_2","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0036612"},{"key":"e_1_2_7_15_2","first-page":"35","article-title":"Methods to study the phytochemistry and bioactivity of essential oils","volume":"18","author":"Mouhssen L.","year":"2014","journal-title":"Phyto. Res."},{"key":"e_1_2_7_16_2","first-page":"89701","volume-title":"Plant Based Drugs and Medicines","author":"Taylor L.","year":"2000"},{"key":"e_1_2_7_17_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jep.2012.12.052"},{"key":"e_1_2_7_18_2","doi-asserted-by":"publisher","DOI":"10.1248\/yakushi.125.587"},{"key":"e_1_2_7_19_2","doi-asserted-by":"publisher","DOI":"10.1002\/app.35200"},{"key":"e_1_2_7_20_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2006.12.012"},{"key":"e_1_2_7_21_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2010.09.001"},{"key":"e_1_2_7_22_2","doi-asserted-by":"publisher","DOI":"10.1021\/np010370g"},{"key":"e_1_2_7_23_2","doi-asserted-by":"publisher","DOI":"10.1007\/s11130\u2010006\u20100001\u20100"},{"key":"e_1_2_7_24_2","doi-asserted-by":"publisher","DOI":"10.1021\/np970336v"},{"key":"e_1_2_7_25_2","doi-asserted-by":"publisher","DOI":"10.1055\/s\u20102006\u2010957838"},{"key":"e_1_2_7_26_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2010.08.020"},{"key":"e_1_2_7_27_2","doi-asserted-by":"publisher","DOI":"10.1021\/np0497245"},{"key":"e_1_2_7_28_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jep.2009.04.026"},{"key":"e_1_2_7_29_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.2042\u20107158.1995.tb05736.x"},{"key":"e_1_2_7_30_2","first-page":"387","article-title":"Effects of alkaloidal extract of Phyllanthus niruri on HIV replication.","volume":"57","author":"Naik A. D.","year":"2003","journal-title":"Ind. J. Med. Sci."},{"key":"e_1_2_7_31_2","first-page":"299","article-title":"Hepatoprotective effect of aqueous extract of Phyllanthus niruri on nimesulide\u2010induced oxidative stress in vivo","volume":"43","author":"Chatterjee M.","year":"2006","journal-title":"Ind. J. Biochem. Biophys."},{"key":"e_1_2_7_32_2","doi-asserted-by":"publisher","DOI":"10.1248\/bpb.29.177"},{"key":"e_1_2_7_33_2","doi-asserted-by":"publisher","DOI":"10.1089\/jmf.2006.9.84"},{"key":"e_1_2_7_34_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.84.1.274"},{"key":"e_1_2_7_35_2","first-page":"241","article-title":"HBV\/HCV infection and inflammation.","volume":"5","author":"Zakaria M. K.","year":"2014","journal-title":"J. Genet. Syndr. Gene Ther."},{"key":"e_1_2_7_36_2","doi-asserted-by":"publisher","DOI":"10.3390\/nu8030167"},{"key":"e_1_2_7_37_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1745-7254.2007.00541.x"},{"key":"e_1_2_7_38_2","first-page":"134","volume-title":"125th Annual Meeting of the Pharmaceutical Society of Japan","author":"Iizuka T.","year":"2005"},{"key":"e_1_2_7_39_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2018.11.013"},{"volume-title":"Schr\u00f6dinger","year":"2016","key":"e_1_2_7_40_2"},{"key":"e_1_2_7_41_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ab.2019.02.006"},{"key":"e_1_2_7_42_2","first-page":"1","article-title":"Molecular docking and ADME properties of bioactive molecules against human acid\u2010betaglucosidase enzyme, cause of Gaucher\u2019s disease","volume":"6","author":"Vijayakumar S.","year":"2018","journal-title":"silico Pharmacology"},{"key":"e_1_2_7_43_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2017.05.077"},{"volume-title":"SiteMap version 2.3, Schr\u00f6dinger","year":"2016","key":"e_1_2_7_44_2"},{"volume-title":"Glide, 2011, version 5.7, Schr\u00f6dinger","year":"2016","key":"e_1_2_7_45_2"},{"volume-title":"Prime version 3.7, Schr\u00f6dinger","year":"2016","key":"e_1_2_7_46_2"},{"volume-title":"LigPrep. 2011, Version 2.5, Schr\u00f6dinger","year":"2016","key":"e_1_2_7_47_2"},{"key":"e_1_2_7_48_2","doi-asserted-by":"publisher","DOI":"10.6026\/97320630008827"},{"volume-title":"QikProp. 2011, version 2.3, Schr\u00f6dinger","year":"2016","key":"e_1_2_7_49_2"},{"key":"e_1_2_7_50_2","first-page":"35","article-title":"Molecular Docking, ADMET Analysis and Dynamics Approach to Potent Natural Inhibitors against Sex Hormone Binding Globulin in Male Infertility.","volume":"6","author":"Morvin Yabesh J. E.","year":"2017","journal-title":"Pharmacogn. J."}],"container-title":["Quantitative Biology"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s40484-019-0179-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s40484-019-0179-4\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s40484-019-0179-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1007\/s40484-019-0179-4","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,3]],"date-time":"2025-01-03T09:51:40Z","timestamp":1735897900000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1007\/s40484-019-0179-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,12]]},"references-count":49,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2019,12]]}},"alternative-id":["10.1007\/s40484-019-0179-4"],"URL":"https:\/\/doi.org\/10.1007\/s40484-019-0179-4","archive":["Portico"],"relation":{},"ISSN":["2095-4689","2095-4697"],"issn-type":[{"type":"print","value":"2095-4689"},{"type":"electronic","value":"2095-4697"}],"subject":[],"published":{"date-parts":[[2019,12]]},"assertion":[{"value":"5 April 2019","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"26 June 2019","order":2,"name":"revised","label":"Revised","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"12 July 2019","order":3,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"19 December 2019","order":4,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors Vijayakumar Subramaniyan, Reetha Sekar, Arulmozhi Praveenkumar and Rajalakshmi Selvam declare that they have no conflict of interests.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Compliance with Ethics Guidelines"}},{"value":"All procedures performed in studies were in accordance with the ethical standards of the institutional and\/or national research committee and with the 1964 Helsinki declaration and its later amendments or comparable ethical standards.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Compliance with Ethics Guidelines"}},{"value":"This content has been made available to all.","name":"free","label":"Free to read"}]}}