{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T12:22:17Z","timestamp":1784809337251,"version":"3.55.0"},"reference-count":48,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T00:00:00Z","timestamp":1661299200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T00:00:00Z","timestamp":1661299200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2022,9]]},"DOI":"10.1007\/s00894-022-05270-0","type":"journal-article","created":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T08:04:04Z","timestamp":1661328244000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis"],"prefix":"10.1007","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8696-6417","authenticated-orcid":false,"given":"Neha","family":"Kapoor","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0228-6615","authenticated-orcid":false,"given":"Soma Mondal","family":"Ghorai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0290-4455","authenticated-orcid":false,"given":"Prem Kumar","family":"Khuswaha","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2673-1429","authenticated-orcid":false,"given":"Rakeshwar","family":"Bandichhor","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9375-6242","authenticated-orcid":false,"given":"Simone","family":"Brogi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2022,8,24]]},"reference":[{"issue":"3","key":"5270_CR1","doi-asserted-by":"publisher","first-page":"141","DOI":"10.1038\/s41579-020-00459-7","volume":"19","author":"B Hu","year":"2021","unstructured":"Hu B, Guo H, Zhou P, Shi ZL (2021) Characteristics of SARS-CoV-2 and COVID-19. Nat Rev Microbiol 19(3):141\u2013154. https:\/\/doi.org\/10.1038\/s41579-020-00459-7","journal-title":"Nat Rev Microbiol"},{"key":"5270_CR2","doi-asserted-by":"publisher","first-page":"165878","DOI":"10.1016\/j.bbadis.2020.165878","volume":"10","author":"AAT Naqvi","year":"1866","unstructured":"Naqvi AAT, Fatima K, Mohammad T, Fatima U, Singh IK, Singh A, Atif SM, Hariprasad G, Hasan GM (1866) Hassan MI (2020) Insights into SARS-CoV-2 genome, structure, evolution, pathogenesis and therapies: structural genomics approach. Biochim Biophys Acta Mol Basis Dis 10:165878. https:\/\/doi.org\/10.1016\/j.bbadis.2020.165878","journal-title":"Biochim Biophys Acta Mol Basis Dis"},{"issue":"9","key":"5270_CR3","doi-asserted-by":"publisher","first-page":"e0238344","DOI":"10.1371\/journal.pone.0238344","volume":"15","author":"MI Khan","year":"2020","unstructured":"Khan MI, Khan ZA, Baig MH, Ahmad I, Farouk AE, Song YG, Dong JJ (2020) Comparative genome analysis of novel coronavirus (SARS-CoV-2) from different geographical locations and the effect of mutations on major target proteins: an in silico insight. PLoS One 15(9):e0238344. https:\/\/doi.org\/10.1371\/journal.pone.0238344","journal-title":"PLoS ONE"},{"key":"5270_CR4","doi-asserted-by":"publisher","first-page":"2033","DOI":"10.3389\/fimmu.2020.02033","volume":"11","author":"YY Zhang","year":"2020","unstructured":"Zhang YY, Li BR, Ning BT (2020) The comparative immunological characteristics of SARS-CoV, MERS-CoV, and SARS-CoV-2 coronavirus infections. Front Immunol 11:2033. https:\/\/doi.org\/10.3389\/fimmu.2020.02033","journal-title":"Front Immunol"},{"key":"5270_CR5","doi-asserted-by":"publisher","unstructured":"Han F, Liu Y, Mo M, Chen J, Wang C, Yang Y, Wu J (2021) Current treatment strategies for COVID19 (Review). Mol Med Rep 24(6). https:\/\/doi.org\/10.3892\/mmr.2021.12498","DOI":"10.3892\/mmr.2021.12498"},{"issue":"1","key":"5270_CR6","doi-asserted-by":"publisher","first-page":"164","DOI":"10.1186\/s13578-021-00674-6","volume":"11","author":"A Safarchi","year":"2021","unstructured":"Safarchi A, Fatima S, Ayati Z, Vafaee F (2021) An update on novel approaches for diagnosis and treatment of SARS-CoV-2 infection. Cell Biosci 11(1):164. https:\/\/doi.org\/10.1186\/s13578-021-00674-6","journal-title":"Cell Biosci"},{"issue":"16","key":"5270_CR7","doi-asserted-by":"publisher","first-page":"7457","DOI":"10.3390\/app11167457","volume":"11","author":"G Marcian\u00f2","year":"2021","unstructured":"Marcian\u00f2 G, Roberti R, Palleria C, Mirra D, Rania V, Casarella A, De Sarro G, Gallelli L (2021) SARS-CoV-2 treatment: current therapeutic options and the pursuit of tailored therapy. Appl Sci 11(16):7457. https:\/\/doi.org\/10.3390\/app11167457","journal-title":"Appl Sci"},{"key":"5270_CR8","unstructured":"Aleem A, Akbar Samad AB, Slenker AK (2022) Emerging variants of SARS-CoV-2 and novel therapeutics against coronavirus (COVID-19). In: StatPearls. Treasure Island (FL),"},{"key":"5270_CR9","doi-asserted-by":"publisher","first-page":"590509","DOI":"10.3389\/fphar.2021.590509","volume":"12","author":"CH Kim","year":"2021","unstructured":"Kim CH (2021) Anti-SARS-CoV-2 natural products as potentially therapeutic agents. Front Pharmacol 12:590509. https:\/\/doi.org\/10.3389\/fphar.2021.590509","journal-title":"Front Pharmacol"},{"key":"5270_CR10","doi-asserted-by":"publisher","unstructured":"Anand U, Jacobo-Herrera N, Altemimi A, Lakhssassi N (2019) A comprehensive review on medicinal plants as antimicrobial therapeutics: potential avenues of biocompatible drug discovery. Metabolites 9(11). https:\/\/doi.org\/10.3390\/metabo9110258","DOI":"10.3390\/metabo9110258"},{"issue":"13","key":"5270_CR11","doi-asserted-by":"publisher","first-page":"4594","DOI":"10.1080\/07391102.2020.1778537","volume":"39","author":"S Alagu Lakshmi","year":"2021","unstructured":"Alagu Lakshmi S, Shafreen RMB, Priya A, Shunmugiah KP (2021) Ethnomedicines of Indian origin for combating COVID-19 infection by hampering the viral replication: using structure-based drug discovery approach. J Biomol Struct Dyn 39(13):4594\u20134609. https:\/\/doi.org\/10.1080\/07391102.2020.1778537","journal-title":"J Biomol Struct Dyn"},{"key":"5270_CR12","doi-asserted-by":"publisher","first-page":"100484","DOI":"10.1016\/j.imu.2020.100484","volume":"21","author":"N Kapoor","year":"2020","unstructured":"Kapoor N, Ghorai SM, Kushwaha PK, Shukla R, Aggarwal C, Bandichhor R (2020) Plausible mechanisms explaining the role of cucurbitacins as potential therapeutic drugs against coronavirus 2019. Inform Med Unlocked 21:100484. https:\/\/doi.org\/10.1016\/j.imu.2020.100484","journal-title":"Inform Med Unlocked"},{"key":"5270_CR13","doi-asserted-by":"publisher","unstructured":"Dejani NN, Elshabrawy HA, Bezerra Filho C, de Sousa DP (2021) Anticoronavirus and immunomodulatory phenolic compounds: opportunities and pharmacotherapeutic perspectives. Biomolecules 11(8). https:\/\/doi.org\/10.3390\/biom11081254","DOI":"10.3390\/biom11081254"},{"issue":"6","key":"5270_CR14","doi-asserted-by":"publisher","first-page":"1178","DOI":"10.1111\/bcp.14343","volume":"86","author":"S Brogi","year":"2020","unstructured":"Brogi S, Calderone V (2020) Off-target ACE2 ligands: possible therapeutic option for CoVid-19? Br J Clin Pharmacol 86(6):1178\u20131179. https:\/\/doi.org\/10.1111\/bcp.14343","journal-title":"Br J Clin Pharmacol"},{"issue":"6483","key":"5270_CR15","doi-asserted-by":"publisher","first-page":"1260","DOI":"10.1126\/science.abb2507","volume":"367","author":"D Wrapp","year":"2020","unstructured":"Wrapp D, Wang N, Corbett KS, Goldsmith JA, Hsieh CL, Abiona O, Graham BS, McLellan JS (2020) Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation. Science 367(6483):1260\u20131263. https:\/\/doi.org\/10.1126\/science.abb2507","journal-title":"Science"},{"issue":"7807","key":"5270_CR16","doi-asserted-by":"publisher","first-page":"221","DOI":"10.1038\/s41586-020-2179-y","volume":"581","author":"J Shang","year":"2020","unstructured":"Shang J, Ye G, Shi K, Wan Y, Luo C, Aihara H, Geng Q, Auerbach A, Li F (2020) Structural basis of receptor recognition by SARS-CoV-2. Nature 581(7807):221\u2013224. https:\/\/doi.org\/10.1038\/s41586-020-2179-y","journal-title":"Nature"},{"issue":"1","key":"5270_CR17","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"HM Berman","year":"2000","unstructured":"Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) The Protein Data Bank. Nucleic Acids Res 28(1):235\u2013242. https:\/\/doi.org\/10.1093\/nar\/28.1.235","journal-title":"Nucleic Acids Res"},{"issue":"W1","key":"5270_CR18","doi-asserted-by":"publisher","first-page":"W365","DOI":"10.1093\/nar\/gkx407","volume":"45","author":"Y Yan","year":"2017","unstructured":"Yan Y, Zhang D, Zhou P, Li B, Huang SY (2017) HDOCK: a web server for protein-protein and protein-DNA\/RNA docking based on a hybrid strategy. Nucleic Acids Res 45(W1):W365\u2013W373. https:\/\/doi.org\/10.1093\/nar\/gkx407","journal-title":"Nucleic Acids Res"},{"key":"5270_CR19","doi-asserted-by":"publisher","first-page":"104591","DOI":"10.1016\/j.compbiomed.2021.104591","volume":"135","author":"SK Mondal","year":"2021","unstructured":"Mondal SK, Mukhoty S, Kundu H, Ghosh S, Sen MK, Das S, Brogi S (2021) In silico analysis of RNA-dependent RNA polymerase of the SARS-CoV-2 and therapeutic potential of existing antiviral drugs. Comput Biol Med 135:104591. https:\/\/doi.org\/10.1016\/j.compbiomed.2021.104591","journal-title":"Comput Biol Med"},{"issue":"1","key":"5270_CR20","doi-asserted-by":"publisher","first-page":"14214","DOI":"10.1038\/s41598-020-71188-3","volume":"10","author":"A Ali","year":"2020","unstructured":"Ali A, Vijayan R (2020) Dynamics of the ACE2-SARS-CoV-2\/SARS-CoV spike protein interface reveal unique mechanisms. Sci Rep 10(1):14214. https:\/\/doi.org\/10.1038\/s41598-020-71188-3","journal-title":"Sci Rep"},{"issue":"9","key":"5270_CR21","doi-asserted-by":"publisher","first-page":"4425","DOI":"10.1021\/acs.jcim.1c00560","volume":"61","author":"B Jawad","year":"2021","unstructured":"Jawad B, Adhikari P, Podgornik R, Ching WY (2021) Key interacting residues between RBD of SARS-CoV-2 and ACE2 receptor: combination of molecular dynamics simulation and density functional calculation. J Chem Inf Model 61(9):4425\u20134441. https:\/\/doi.org\/10.1021\/acs.jcim.1c00560","journal-title":"J Chem Inf Model"},{"key":"5270_CR22","doi-asserted-by":"publisher","unstructured":"van Zundert GCP, Rodrigues J, Trellet M, Schmitz C, Kastritis PL, Karaca E, Melquiond ASJ, van Dijk M, de Vries SJ, Bonvin A (2016) The HADDOCK2.2 web server: user-friendly integrative modeling of biomolecular complexes. J Mol Biol 428(4):720\u2013725. https:\/\/doi.org\/10.1016\/j.jmb.2015.09.014","DOI":"10.1016\/j.jmb.2015.09.014"},{"issue":"2","key":"5270_CR23","doi-asserted-by":"publisher","first-page":"40","DOI":"10.1145\/1365490.1365500","volume":"6","author":"J Nickolls","year":"2008","unstructured":"Nickolls J, Buck I, Garland M, Skadron K (2008) Scalable parallel programming with CUDA. Queue 6(2):40\u201353. https:\/\/doi.org\/10.1145\/1365490.1365500","journal-title":"Queue"},{"issue":"2","key":"5270_CR24","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"WL Jorgensen","year":"1983","unstructured":"Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79(2):926\u2013935. https:\/\/doi.org\/10.1063\/1.445869","journal-title":"J Chem Phys"},{"key":"5270_CR25","doi-asserted-by":"publisher","first-page":"574","DOI":"10.3389\/fchem.2019.00574","volume":"7","author":"H Sirous","year":"2019","unstructured":"Sirous H, Chemi G, Gemma S, Butini S, Debyser Z, Christ F, Saghaie L, Brogi S, Fassihi A, Campiani G, Brindisi M (2019) Identification of novel 3-hydroxy-pyran-4-one derivatives as potent HIV-1 integrase inhibitors using in silico structure-based combinatorial library design approach. Front Chem 7:574. https:\/\/doi.org\/10.3389\/fchem.2019.00574","journal-title":"Front Chem"},{"issue":"45","key":"5270_CR26","doi-asserted-by":"publisher","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","author":"WL Jorgensen","year":"1996","unstructured":"Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J Am Chem Soc 118(45):11225\u201311236. https:\/\/doi.org\/10.1021\/ja9621760","journal-title":"J Am Chem Soc"},{"issue":"27","key":"5270_CR27","doi-asserted-by":"publisher","first-page":"6885","DOI":"10.1021\/j100078a035","volume":"98","author":"DD Humphreys","year":"2002","unstructured":"Humphreys DD, Friesner RA, Berne BJ (2002) A multiple-time-step molecular dynamics algorithm for macromolecules. J Phys Chem 98(27):6885\u20136892. https:\/\/doi.org\/10.1021\/j100078a035","journal-title":"J Phys Chem"},{"issue":"3","key":"5270_CR28","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/physreva.31.1695","volume":"31","author":"WG Hoover","year":"1985","unstructured":"Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A Gen Phys 31(3):1695\u20131697. https:\/\/doi.org\/10.1103\/physreva.31.1695","journal-title":"Phys Rev A Gen Phys"},{"issue":"5","key":"5270_CR29","doi-asserted-by":"publisher","first-page":"4177","DOI":"10.1063\/1.467468","volume":"101","author":"GJ Martyna","year":"1994","unstructured":"Martyna GJ, Tobias DJ, Klein ML (1994) Constant pressure molecular dynamics algorithms. J Chem Phys 101(5):4177\u20134189. https:\/\/doi.org\/10.1063\/1.467468","journal-title":"J Chem Phys"},{"issue":"19","key":"5270_CR30","doi-asserted-by":"publisher","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"U Essmann","year":"1995","unstructured":"Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) A smooth particle mesh Ewald method. J Chem Phys 103(19):8577\u20138593. https:\/\/doi.org\/10.1063\/1.470117","journal-title":"J Chem Phys"},{"issue":"D1","key":"5270_CR31","doi-asserted-by":"publisher","first-page":"D1388","DOI":"10.1093\/nar\/gkaa971","volume":"49","author":"S Kim","year":"2021","unstructured":"Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE (2021) PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Res 49(D1):D1388\u2013D1395. https:\/\/doi.org\/10.1093\/nar\/gkaa971","journal-title":"Nucleic Acids Res"},{"key":"5270_CR32","doi-asserted-by":"publisher","first-page":"42717","DOI":"10.1038\/srep42717","volume":"7","author":"A Daina","year":"2017","unstructured":"Daina A, Michielin O, Zoete V (2017) SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 7:42717. https:\/\/doi.org\/10.1038\/srep42717","journal-title":"Sci Rep"},{"issue":"17","key":"5270_CR33","doi-asserted-by":"publisher","first-page":"17996","DOI":"10.1074\/jbc.M311191200","volume":"279","author":"P Towler","year":"2004","unstructured":"Towler P, Staker B, Prasad SG, Menon S, Tang J, Parsons T, Ryan D, Fisher M, Williams D, Dales NA, Patane MA, Pantoliano MW (2004) ACE2 X-ray structures reveal a large hinge-bending motion important for inhibitor binding and catalysis. J Biol Chem 279(17):17996\u201318007. https:\/\/doi.org\/10.1074\/jbc.M311191200","journal-title":"J Biol Chem"},{"issue":"3","key":"5270_CR34","doi-asserted-by":"publisher","first-page":"179","DOI":"10.1021\/acsptsci.2c00003","volume":"5","author":"K Dutta","year":"2022","unstructured":"Dutta K (2022) Allosteric site of ACE-2 as a drug target for COVID-19. ACS Pharmacol Transl Sci 5(3):179\u2013182. https:\/\/doi.org\/10.1021\/acsptsci.2c00003","journal-title":"ACS Pharmacol Transl Sci"},{"key":"5270_CR35","doi-asserted-by":"publisher","unstructured":"Wang D-S, Hayatshahi HS, Jayasinghe-Arachchige VM, Liu J (2021) Allosteric modulation of small molecule drugs on ACE2 conformational change upon binding to SARS-CoV-2 spike protein. 2587\u20132594. https:\/\/doi.org\/10.1109\/bibm52615.2021.9669438","DOI":"10.1109\/bibm52615.2021.9669438"},{"key":"5270_CR36","doi-asserted-by":"publisher","unstructured":"Hochuli JE, Jain S, Melo-Filho C, Sessions ZL, Bobrowski T, Choe J, Zheng J, Eastman R, Talley DC, Rai G, Simeonov A, Tropsha A, Muratov EN, Baljinnyam B, Zakharov AV (2022) Allosteric binders of ACE2 are promising anti-SARS-CoV-2 agents. bioRxiv. https:\/\/doi.org\/10.1101\/2022.03.15.484484","DOI":"10.1101\/2022.03.15.484484"},{"issue":"3","key":"5270_CR37","doi-asserted-by":"publisher","first-page":"372","DOI":"10.1016\/j.ymeth.2012.12.004","volume":"59","author":"E Karaca","year":"2013","unstructured":"Karaca E, Bonvin AM (2013) Advances in integrative modeling of biomolecular complexes. Methods 59(3):372\u2013381. https:\/\/doi.org\/10.1016\/j.ymeth.2012.12.004","journal-title":"Methods"},{"issue":"2","key":"5270_CR38","doi-asserted-by":"publisher","first-page":"112","DOI":"10.1097\/FJC.0b013e3180986219","volume":"50","author":"MK Raizada","year":"2007","unstructured":"Raizada MK, Ferreira AJ (2007) ACE2: a new target for cardiovascular disease therapeutics. J Cardiovasc Pharmacol 50(2):112\u2013119. https:\/\/doi.org\/10.1097\/FJC.0b013e3180986219","journal-title":"J Cardiovasc Pharmacol"},{"key":"5270_CR39","unstructured":"Haga S, Takahashi Y, Ishizaka Y, Mimori A (2012) The small molecule activator to ACE2 prevents the inhibition of ACE2 activity by autoantibodies. In Arthritis and Rheumatism 64(No. 10):S284-S285. 111 River St, Hoboken 07030\u20135774, NJ USA: Wiley-Blackwell"},{"key":"5270_CR40","doi-asserted-by":"publisher","unstructured":"Kozma D, Simon I, Tusnady GE (2013) PDBTM: Protein Data Bank of transmembrane proteins after 8 years. Nucleic Acids Res 41(Database issue):D524\u2013529. https:\/\/doi.org\/10.1093\/nar\/gks1169","DOI":"10.1093\/nar\/gks1169"},{"issue":"1","key":"5270_CR41","doi-asserted-by":"publisher","first-page":"17699","DOI":"10.1038\/s41598-020-74715-4","volume":"10","author":"A Basu","year":"2020","unstructured":"Basu A, Sarkar A, Maulik U (2020) Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2. Sci Rep 10(1):17699. https:\/\/doi.org\/10.1038\/s41598-020-74715-4","journal-title":"Sci Rep"},{"issue":"2","key":"5270_CR42","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1006\/bbrc.1998.8452","volume":"245","author":"EB Yang","year":"1998","unstructured":"Yang EB, Zhang K, Cheng LY, Mack P (1998) Butein, a specific protein tyrosine kinase inhibitor. Biochem Biophys Res Commun 245(2):435\u2013438. https:\/\/doi.org\/10.1006\/bbrc.1998.8452","journal-title":"Biochem Biophys Res Commun"},{"key":"5270_CR43","doi-asserted-by":"publisher","first-page":"188","DOI":"10.1016\/j.phytol.2014.12.014","volume":"11","author":"RB Semwal","year":"2015","unstructured":"Semwal RB, Semwal DK, Combrinck S, Viljoen A (2015) Butein: from ancient traditional remedy to modern nutraceutical. Phytochem Lett 11:188\u2013201. https:\/\/doi.org\/10.1016\/j.phytol.2014.12.014","journal-title":"Phytochem Lett"},{"issue":"10","key":"5270_CR44","doi-asserted-by":"publisher","first-page":"1389","DOI":"10.1016\/j.phytochem.2004.04.016","volume":"65","author":"O Nerya","year":"2004","unstructured":"Nerya O, Musa R, Khatib S, Tamir S, Vaya J (2004) Chalcones as potent tyrosinase inhibitors: the effect of hydroxyl positions and numbers. Phytochemistry 65(10):1389\u20131395. https:\/\/doi.org\/10.1016\/j.phytochem.2004.04.016","journal-title":"Phytochemistry"},{"key":"5270_CR45","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1016\/j.phymed.2016.12.002","volume":"25","author":"G Padmavathi","year":"2017","unstructured":"Padmavathi G, Roy NK, Bordoloi D, Arfuso F, Mishra S, Sethi G, Bishayee A, Kunnumakkara AB (2017) Butein in health and disease: a comprehensive review. Phytomedicine 25:118\u2013127. https:\/\/doi.org\/10.1016\/j.phymed.2016.12.002","journal-title":"Phytomedicine"},{"key":"5270_CR46","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.fct.2017.12.028","volume":"112","author":"R Jayasooriya","year":"2018","unstructured":"Jayasooriya R, Molagoda IMN, Park C, Jeong JW, Choi YH, Moon DO, Kim MO, Kim GY (2018) Molecular chemotherapeutic potential of butein: a concise review. Food Chem Toxicol 112:1\u201310. https:\/\/doi.org\/10.1016\/j.fct.2017.12.028","journal-title":"Food Chem Toxicol"},{"issue":"5","key":"5270_CR47","doi-asserted-by":"publisher","first-page":"643","DOI":"10.3109\/14756366.2010.543420","volume":"26","author":"L Ma","year":"2011","unstructured":"Ma L, Yang Z, Li C, Zhu Z, Shen X, Hu L (2011) Design, synthesis and SAR study of hydroxychalcone inhibitors of human beta-secretase (BACE1). J Enzyme Inhib Med Chem 26(5):643\u2013648. https:\/\/doi.org\/10.3109\/14756366.2010.543420","journal-title":"J Enzyme Inhib Med Chem"},{"key":"5270_CR48","doi-asserted-by":"publisher","first-page":"158","DOI":"10.3184\/030823404323000594","volume":"2","author":"Z Hu","year":"2004","unstructured":"Hu Z, Liu J, Dong Z, Guo L, Wang D (2004) Zeng P (2019) Synthesis of chalcones catalysed by SOCl2\/EtOH. J Chem Res 2:158\u2013159. https:\/\/doi.org\/10.3184\/030823404323000594","journal-title":"J Chem Res"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-022-05270-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-022-05270-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-022-05270-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,9,10]],"date-time":"2022-09-10T01:07:40Z","timestamp":1662772060000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-022-05270-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,8,24]]},"references-count":48,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2022,9]]}},"alternative-id":["5270"],"URL":"https:\/\/doi.org\/10.1007\/s00894-022-05270-0","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,8,24]]},"assertion":[{"value":"18 March 2022","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"12 August 2022","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 August 2022","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}},{"value":"This content has been made available to all.","name":"free","label":"Free to read"}],"article-number":"270"}}