{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T05:01:22Z","timestamp":1772341282212,"version":"3.50.1"},"reference-count":55,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2022,3,5]],"date-time":"2022-03-05T00:00:00Z","timestamp":1646438400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2022,3,5]],"date-time":"2022-03-05T00:00:00Z","timestamp":1646438400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"funder":[{"DOI":"10.13039\/501100012155","name":"National Institute for Medical Research Development","doi-asserted-by":"crossref","award":["994135"],"award-info":[{"award-number":["994135"]}],"id":[{"id":"10.13039\/501100012155","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2022,4]]},"DOI":"10.1007\/s00894-022-05059-1","type":"journal-article","created":{"date-parts":[[2022,3,5]],"date-time":"2022-03-05T17:02:34Z","timestamp":1646499754000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study"],"prefix":"10.1007","volume":"28","author":[{"given":"Behzad","family":"Shahbazi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ladan","family":"Mafakher","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6588-9774","authenticated-orcid":false,"given":"Ladan","family":"Teimoori-Toolabi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2022,3,5]]},"reference":[{"key":"5059_CR1","doi-asserted-by":"crossref","unstructured":"Shanker A, Bhanu D, Alluri A, Gupta S Whole genome sequence analysis and homology modelling of a 3C like peptidase and a non-structural protein 3 of the SARS-CoV-2 shows protein ligand interaction with an Aza-peptide and a noncovalent lead inhibitor with possible antiviral properties. Preprint. 2020","DOI":"10.26434\/chemrxiv.11846943"},{"key":"5059_CR2","doi-asserted-by":"crossref","unstructured":"Zhu Y, Yu D, Yan H, Chong H, He Y (2020) Design of potent membrane fusion inhibitors against SARS-CoV-2, an emerging coronavirus with high fusogenic activity. Journal of Virology","DOI":"10.1101\/2020.03.26.009233"},{"issue":"1","key":"5059_CR3","first-page":"1","volume":"6","author":"Y Zhou","year":"2020","unstructured":"Zhou Y, Hou Y, Shen J, Huang Y, Martin W (2020) Cheng F Network-based drug repurposing for novel coronavirus 2019-nCoV\/SARS-CoV-2. Cell discovery 6(1):1\u201318","journal-title":"Cell discovery"},{"key":"5059_CR4","doi-asserted-by":"publisher","first-page":"6150","DOI":"10.22207\/JPAM.14.1.02","volume":"14","author":"AJ Rodriguez-Morales","year":"2020","unstructured":"Rodriguez-Morales AJ, Bonilla-Aldana DK, Tiwari R, Sah R, Rabaan AA (2020) Dhama K COVID-19, an emerging coronavirus infection: current scenario and recent developments-an overview. J Pure Appl Microbiol 14:6150","journal-title":"J Pure Appl Microbiol"},{"key":"5059_CR5","doi-asserted-by":"crossref","unstructured":"Gautret P, Lagier J-C, Parola P, Meddeb L, Mailhe M, Doudier B et al (2020) Hydroxychloroquine and azithromycin as a treatment of COVID-19: results of an open-label non-randomized clinical trial. International journal of antimicrobial agents 105949","DOI":"10.1101\/2020.03.16.20037135"},{"issue":"17","key":"5059_CR6","doi-asserted-by":"publisher","first-page":"3784","DOI":"10.3390\/jcm10173784","volume":"10","author":"A Russo","year":"2021","unstructured":"Russo A, Binetti E, Borrazzo C, GentiliniCacciola E, Battistini L, Ceccarelli G et al (2021) Efficacy of remdesivir-containing therapy in hospitalized COVID-19 patients: a prospective clinical experience. J Clin Med 10(17):3784","journal-title":"J Clin Med"},{"key":"5059_CR7","doi-asserted-by":"crossref","unstructured":"Hsu J (2020) Covid-19: what now for remdesivir? bmj. 371","DOI":"10.1136\/bmj.m4457"},{"key":"5059_CR8","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMe2117814","author":"R Whitley","year":"2021","unstructured":"Whitley R (2021) Molnupiravir - a step toward orally bioavailable therapies for Covid-19. N Engl J Med. https:\/\/doi.org\/10.1056\/NEJMe2117814","journal-title":"N Engl J Med"},{"key":"5059_CR9","doi-asserted-by":"crossref","unstructured":"Muralidharan N, Sakthivel R, Velmurugan D, Gromiha MM (2020) Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19. Journal of Biomolecular Structure and Dynamics. 1-6","DOI":"10.1080\/07391102.2020.1752802"},{"key":"5059_CR10","doi-asserted-by":"crossref","unstructured":"Elfiky AA (2020) Anti-HCV, nucleotide inhibitors, repurposing against COVID-19. Life sciences. 117477","DOI":"10.1016\/j.lfs.2020.117477"},{"issue":"4","key":"5059_CR11","doi-asserted-by":"publisher","first-page":"1351","DOI":"10.1021\/acs.jproteome.0c00129","volume":"19","author":"C Zhang","year":"2020","unstructured":"Zhang C, Zheng W, Huang X, Bell EW, Zhou X (2020) Zhang Y Protein structure and sequence reanalysis of 2019-nCoV genome refutes snakes as its intermediate host and the unique similarity between its spike protein insertions and HIV-1. J Proteome Res 19(4):1351\u20131360","journal-title":"J Proteome Res"},{"key":"5059_CR12","doi-asserted-by":"crossref","unstructured":"Sinha SK, Shakya A, Prasad SK, Singh S, Gurav NS, Prasad RS et al (2020) An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets. Journal of Biomolecular Structure and Dynamics. 1-12","DOI":"10.1080\/07391102.2020.1762741"},{"key":"5059_CR13","doi-asserted-by":"crossref","unstructured":"Walls AC, Park Y-J, Tortorici MA, Wall A, McGuire AT, Veesler D (2020) Structure, function, and antigenicity of the SARS-CoV-2 spike glycoprotein. Cell","DOI":"10.1101\/2020.02.19.956581"},{"issue":"7798","key":"5059_CR14","doi-asserted-by":"publisher","first-page":"270","DOI":"10.1038\/s41586-020-2012-7","volume":"579","author":"P Zhou","year":"2020","unstructured":"Zhou P, Yang X-L, Wang X-G, Hu B, Zhang L, Zhang W et al (2020) A pneumonia outbreak associated with a new coronavirus of probable bat origin. Nature 579(7798):270\u2013273","journal-title":"Nature"},{"key":"5059_CR15","doi-asserted-by":"crossref","unstructured":"Hasan A, Paray BA, Hussain A, Qadir FA, Attar F, Aziz FM et al (2020) A review on the cleavage priming of the spike protein on coronavirus by angiotensin-converting enzyme-2 and furin. Journal of Biomolecular Structure and Dynamics. 1-9","DOI":"10.1080\/07391102.2020.1754293"},{"key":"5059_CR16","doi-asserted-by":"crossref","unstructured":"Monteil V, Kwon H, Prado P, Hagelkr\u00fcys A, Wimmer RA, Stahl M et al (2020) Inhibition of SARS-CoV-2 infections in engineered human tissues using clinical-grade soluble human ACE2. Cell","DOI":"10.1016\/j.cell.2020.04.004"},{"issue":"6483","key":"5059_CR17","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 C-L, Abiona O et al (2020) Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation. Science 367(6483):1260\u20131263","journal-title":"Science"},{"issue":"10","key":"5059_CR18","doi-asserted-by":"publisher","first-page":"5900","DOI":"10.1128\/JVI.79.10.5900-5906.2005","volume":"79","author":"J Sui","year":"2005","unstructured":"Sui J, Li W, Roberts A, Matthews LJ, Murakami A, Vogel L et al (2005) Evaluation of human monoclonal antibody 80R for immunoprophylaxis of severe acute respiratory syndrome by an animal study, epitope mapping, and analysis of spike variants. J Virol 79(10):5900\u20135906","journal-title":"J Virol"},{"key":"5059_CR19","doi-asserted-by":"publisher","first-page":"114564","DOI":"10.1016\/j.bcp.2021.114564","volume":"188","author":"M Biagioli","year":"2021","unstructured":"Biagioli M, Marchian\u00f2 S, Roselli R, Di Giorgio C, Bellini R, Bordoni M et al (2021) Discovery of a AHR pelargonidin agonist that counter-regulates Ace2 expression and attenuates ACE2-SARS-CoV-2 interaction. Biochemical Pharmacology 188:114564","journal-title":"Biochemical Pharmacology"},{"issue":"4","key":"5059_CR20","doi-asserted-by":"publisher","first-page":"416","DOI":"10.1165\/rcmb.2020-0322PS","volume":"64","author":"H Jia","year":"2021","unstructured":"Jia H, Neptune E (2021) Cui H Targeting ACE2 for COVID-19 therapy: opportunities and challenges. Am J Respir Cell Mol Biol 64(4):416\u2013425","journal-title":"Am J Respir Cell Mol Biol"},{"issue":"2","key":"5059_CR21","doi-asserted-by":"publisher","first-page":"92","DOI":"10.1016\/j.antiviral.2006.04.014","volume":"74","author":"T-Y Ho","year":"2007","unstructured":"Ho T-Y, Wu S-L, Chen J-C, Li C-C (2007) Hsiang C-Y Emodin blocks the SARS coronavirus spike protein and angiotensin-converting enzyme 2 interaction. Antiviral Res 74(2):92\u2013101","journal-title":"Antiviral Res"},{"issue":"20","key":"5059_CR22","doi-asserted-by":"publisher","first-page":"11334","DOI":"10.1128\/JVI.78.20.11334-11339.2004","volume":"78","author":"L Yi","year":"2004","unstructured":"Yi L, Li Z, Yuan K, Qu X, Chen J, Wang G et al (2004) Small molecules blocking the entry of severe acute respiratory syndrome coronavirus into host cells. J Virol 78(20):11334\u201311339","journal-title":"J Virol"},{"issue":"8","key":"5059_CR23","doi-asserted-by":"publisher","first-page":"1893","DOI":"10.1021\/ci300604z","volume":"53","author":"DR Koes","year":"2013","unstructured":"Koes DR, Baumgartner MP (2013) Camacho CJ Lessons learned in empirical scoring with smina from the CSAR 2011 benchmarking exercise. J Chem Inf Model 53(8):1893\u20131904","journal-title":"J Chem Inf Model"},{"key":"5059_CR24","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1","author":"MJ Abraham","year":"2015","unstructured":"Abraham MJ, Murtola T, Schulz R, P\u00e1ll S, Smith JC, Hess B et al (2015) GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1:19\u201325","journal-title":"SoftwareX"},{"issue":"8","key":"5059_CR25","doi-asserted-by":"publisher","first-page":"1355","DOI":"10.1107\/S0907444904011679","volume":"60","author":"AW Sch\u00fcttelkopf","year":"2004","unstructured":"Sch\u00fcttelkopf AW (2004) Van Aalten DM PRODRG: a tool for high-throughput crystallography of protein\u2013ligand complexes. Acta Crystallogr D Biol Crystallogr 60(8):1355\u20131363","journal-title":"Acta Crystallogr D Biol Crystallogr"},{"issue":"2","key":"5059_CR26","doi-asserted-by":"publisher","first-page":"024503","DOI":"10.1063\/1.2136877","volume":"124","author":"Y Wu","year":"2006","unstructured":"Wu Y, Tepper HL (2006) Voth GA Flexible simple point-charge water model with improved liquid-state properties. The Journal of chemical physics 124(2):024503","journal-title":"The Journal of chemical physics"},{"issue":"19","key":"5059_CR27","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 (1995) Pedersen LG A smooth particle mesh Ewald method. J Chem Phys 103(19):8577\u20138593","journal-title":"J Chem Phys"},{"issue":"12","key":"5059_CR28","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"B Hess","year":"1997","unstructured":"Hess B, Bekker H, Berendsen HJ (1997) Fraaije JG LINCS: a linear constraint solver for molecular simulations. J Comput Chem 18(12):1463\u20131472","journal-title":"J Comput Chem"},{"issue":"7","key":"5059_CR29","doi-asserted-by":"publisher","first-page":"1951","DOI":"10.1021\/ci500020m","volume":"54","author":"R Kumari","year":"2014","unstructured":"Kumari R, Kumar R, Consortium OSDD (2014) Lynn A g_mmpbsa\u2014a GROMACS tool for high-throughput MM-PBSA calculations. J Chem Inform Model 54(7):1951\u20131962","journal-title":"J Chem Inform Model"},{"issue":"2","key":"5059_CR30","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1093\/protein\/8.2.127","volume":"8","author":"AC Wallace","year":"1995","unstructured":"Wallace AC, Laskowski RA (1995) Thornton JM LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions. Protein Eng Des Sel 8(2):127\u2013134","journal-title":"Protein Eng Des Sel"},{"issue":"23","key":"5059_CR31","doi-asserted-by":"crossref","first-page":"3676","DOI":"10.1093\/bioinformatics\/btw514","volume":"32","author":"LC Xue","year":"2016","unstructured":"Xue LC, Rodrigues JP, Kastritis PL, Bonvin AM (2016) Vangone A PRODIGY: a web server for predicting the binding affinity of protein\u2013protein complexes. Bioinformatics 32(23):3676\u20133678","journal-title":"Bioinformatics"},{"issue":"5742","key":"5059_CR32","doi-asserted-by":"publisher","first-page":"1864","DOI":"10.1126\/science.1116480","volume":"309","author":"F Li","year":"2005","unstructured":"Li F, Li W, Farzan M (2005) Harrison SC Structure of SARS coronavirus spike receptor-binding domain complexed with receptor. Science 309(5742):1864\u20131868","journal-title":"Science"},{"issue":"8","key":"5059_CR33","doi-asserted-by":"publisher","first-page":"1634","DOI":"10.1038\/sj.emboj.7600640","volume":"24","author":"W Li","year":"2005","unstructured":"Li W, Zhang C, Sui J, Kuhn JH, Moore MJ, Luo S et al (2005) Receptor and viral determinants of SARS-coronavirus adaptation to human ACE2. EMBO J 24(8):1634\u20131643","journal-title":"EMBO J"},{"key":"5059_CR34","doi-asserted-by":"crossref","unstructured":"Qiu Y, Zhao Y-B, Wang Q, Li J-Y, Zhou Z-J, Liao C-H et al (2020) Predicting the angiotensin converting enzyme 2 (ACE2) utilizing capability as the receptor of SARS-CoV-2. Microbes and infection","DOI":"10.20944\/preprints202003.0091.v1"},{"key":"5059_CR35","doi-asserted-by":"crossref","unstructured":"Hussain M, Jabeen N, Raza F, Shabbir S, Baig AA, Amanullah A et al (2020) Structural variations in human ACE2 may influence its binding with SARS\u2010CoV\u20102 spike protein. Journal of medical virology","DOI":"10.1002\/jmv.25832"},{"key":"5059_CR36","doi-asserted-by":"crossref","unstructured":"Guler HI, Fulya A, Zehra C, Yakup K, BELDUZ AO, CANAKCI S et al (2021) Targeting CoV-2 spike RBD and ACE-2 interaction with flavonoids of Anatolian propolis by in silico and in vitro studies in terms of possible COVID-19 therapeutics. bioRxiv","DOI":"10.1101\/2021.02.22.432207"},{"key":"5059_CR37","doi-asserted-by":"publisher","first-page":"846","DOI":"10.3389\/fchem.2020.572885","volume":"8","author":"A Carino","year":"2020","unstructured":"Carino A, Moraca F, Fiorillo B, Marchian\u00f2 S, Sepe V, Biagioli M et al (2020) Hijacking SARS-CoV-2\/ACE2 receptor interaction by natural and semi-synthetic steroidal agents acting on functional pockets on the receptor binding domain. Front Chem 8:846","journal-title":"Front Chem"},{"key":"5059_CR38","doi-asserted-by":"publisher","first-page":"692","DOI":"10.3389\/fphar.2017.00692","volume":"8","author":"Y Luo","year":"2017","unstructured":"Luo Y, Shang P (2017) Li D Luteolin: a flavonoid that has multiple cardio-protective effects and its molecular mechanisms. Front Pharmacol 8:692","journal-title":"Front Pharmacol"},{"key":"5059_CR39","doi-asserted-by":"publisher","first-page":"112","DOI":"10.1016\/j.virusres.2016.04.021","volume":"220","author":"W Fan","year":"2016","unstructured":"Fan W, Qian S, Qian P (2016) Li X Antiviral activity of luteolin against Japanese encephalitis virus. Virus Res 220:112\u2013116","journal-title":"Virus Res"},{"issue":"3","key":"5059_CR40","doi-asserted-by":"publisher","first-page":"487","DOI":"10.1007\/s11418-019-01287-7","volume":"73","author":"H Yan","year":"2019","unstructured":"Yan H, Ma L, Wang H, Wu S, Huang H, Gu Z et al (2019) Luteolin decreases the yield of influenza A virus in vitro by interfering with the coat protein I complex expression. J Nat Med 73(3):487\u2013496","journal-title":"J Nat Med"},{"issue":"6","key":"5059_CR41","doi-asserted-by":"publisher","first-page":"546","DOI":"10.3390\/ph14060546","volume":"14","author":"PI Godinho","year":"2021","unstructured":"Godinho PI, Soengas RG (2021) Silva VL Therapeutic potential of glycosyl flavonoids as anti-coronaviral agents. Pharmaceuticals 14(6):546","journal-title":"Pharmaceuticals"},{"key":"5059_CR42","doi-asserted-by":"publisher","first-page":"7027","DOI":"10.1038\/srep07027","volume":"4","author":"P Yang","year":"2014","unstructured":"Yang P, Gu H, Zhao Z, Wang W, Cao B, Lai C et al (2014) Angiotensin-converting enzyme 2 (ACE2) mediates influenza H7N9 virus-induced acute lung injury. Sci Rep 4:7027","journal-title":"Sci Rep"},{"key":"5059_CR43","doi-asserted-by":"crossref","unstructured":"Choudhary S, Malik YS, Tomar S, Tomar S (2020) Identification of SARS-CoV-2 cell entry inhibitors by drug repurposing using in silico structure-based virtual screening approach. Chemrxiv","DOI":"10.26434\/chemrxiv.12005988"},{"key":"5059_CR44","unstructured":"Cheng L, Zheng W, Li M, Huang J, Bao S, Xu Q et al (2020) Citrus fruits are rich in flavonoids for immunoregulation and potential targeting ACE2"},{"key":"5059_CR45","first-page":"4529","volume":"24","author":"T Joshi","year":"2020","unstructured":"Joshi T, Joshi T, Sharma P, Mathpal S, Pundir H, Bhatt V et al (2020) In silico screening of natural compounds against COVID-19 by targeting Mpro and ACE2 using molecular docking. Eur Rev Med Pharmacol Sci 24:4529\u20134536","journal-title":"Eur Rev Med Pharmacol Sci"},{"issue":"4","key":"5059_CR46","first-page":"208","volume":"8","author":"A Siddiqui","year":"2018","unstructured":"Siddiqui A, Badruddeen AJ, Uddin MSS, Khan MI, Khalid M et al (2018) A naturally occurring flavone (chrysin): chemistry, occurrence, pharmacokinetic, toxicity, molecular targets and medicinal properties. J BiolActive Prod Nature 8(4):208\u2013227","journal-title":"J BiolActive Prod Nature"},{"issue":"16","key":"5059_CR47","doi-asserted-by":"publisher","first-page":"2062","DOI":"10.1016\/j.phytochem.2011.07.002","volume":"72","author":"SP Bajgai","year":"2011","unstructured":"Bajgai SP, Prachyawarakorn V, Mahidol C, Ruchirawat S (2011) Kittakoop P Hybrid flavan-chalcones, aromatase and lipoxygenase inhibitors, from Desmos cochinchinensis. Phytochemistry 72(16):2062\u20132067","journal-title":"Phytochemistry"},{"issue":"8","key":"5059_CR48","doi-asserted-by":"publisher","first-page":"1349","DOI":"10.1016\/S0031-9422(97)00514-1","volume":"46","author":"CA Williams","year":"1997","unstructured":"Williams CA, Harborne JB, Newman M, Greenham J (1997) Eagles J Chrysin and other leaf exudate flavonoids in the genus Pelargonium. Phytochemistry 46(8):1349\u20131353","journal-title":"Phytochemistry"},{"issue":"2","key":"5059_CR49","first-page":"245","volume":"3","author":"M Zaveri","year":"2008","unstructured":"Zaveri M, Khandhar A (2008) Jain S Quantification of baicalein, chrysin, biochanin-A and ellagic acid in root bark of Oroxylum indicum by RP-HPLC with UV detection. Eurasian J Anal Chem 3(2):245\u2013257","journal-title":"Eurasian J Anal Chem"},{"issue":"2","key":"5059_CR50","doi-asserted-by":"publisher","first-page":"313","DOI":"10.1007\/s13105-012-0215-6","volume":"69","author":"R Anandhi","year":"2013","unstructured":"Anandhi R, Annadurai T, Anitha TS, Muralidharan AR, Najmunnisha K, Nachiappan V et al (2013) Antihypercholesterolemic and antioxidative effects of an extract of the oyster mushroom, Pleurotus ostreatus, and its major constituent, chrysin, in Triton WR-1339-induced hypercholesterolemic rats. J Physiol Biochem 69(2):313\u2013323","journal-title":"J Physiol Biochem"},{"issue":"3","key":"5059_CR51","doi-asserted-by":"publisher","first-page":"e03557","DOI":"10.1016\/j.heliyon.2020.e03557","volume":"6","author":"FH Balam","year":"2020","unstructured":"Balam FH, Ahmadi ZS (2020) Ghorbani A Inhibitory effect of chrysin on estrogen biosynthesis by suppression of enzyme aromatase (CYP19): a systematic review. Heliyon 6(3):e03557","journal-title":"Heliyon"},{"key":"5059_CR52","doi-asserted-by":"crossref","unstructured":"Salimi A, Pourahmad J (2018) Role of natural compounds in prevention and treatment of chronic lymphocytic leukemia. In: Polyphenols: prevention and treatment of human disease. Elsevier, pp 195-203","DOI":"10.1016\/B978-0-12-813008-7.00016-3"},{"key":"5059_CR53","doi-asserted-by":"crossref","unstructured":"Sandeep S, McGregor K (2020) Energetics based modeling of hydroxychloroquine and azithromycin binding to the SARS-CoV-2 spike (S) Protein-ACE2 Complex","DOI":"10.26434\/chemrxiv.12015792"},{"issue":"16","key":"5059_CR54","doi-asserted-by":"publisher","first-page":"9478","DOI":"10.1021\/acs.chemrev.9b00055","volume":"119","author":"E Wang","year":"2019","unstructured":"Wang E, Sun H, Wang J, Wang Z, Liu H, Zhang JZ et al (2019) End-point binding free energy calculation with MM\/PBSA and MM\/GBSA: strategies and applications in drug design. Chem Rev 119(16):9478\u20139508","journal-title":"Chem Rev"},{"issue":"14","key":"5059_CR55","doi-asserted-by":"publisher","first-page":"1631","DOI":"10.2174\/1568026616666161117112604","volume":"17","author":"X Zhang","year":"2017","unstructured":"Zhang X, Perez-Sanchez H (2017) C Lightstone F A comprehensive docking and MM\/GBSA rescoring study of ligand recognition upon binding antithrombin. Curr Top Med Chem 17(14):1631\u20131639","journal-title":"Curr Top Med Chem"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-022-05059-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-022-05059-1\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-022-05059-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,11,18]],"date-time":"2023-11-18T12:47:32Z","timestamp":1700311652000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-022-05059-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,3,5]]},"references-count":55,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2022,4]]}},"alternative-id":["5059"],"URL":"https:\/\/doi.org\/10.1007\/s00894-022-05059-1","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,3,5]]},"assertion":[{"value":"2 May 2021","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 February 2022","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"5 March 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":"82"}}