{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T12:47:04Z","timestamp":1775047624917,"version":"3.50.1"},"reference-count":24,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2022,2,23]],"date-time":"2022-02-23T00:00:00Z","timestamp":1645574400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2022,2,23]],"date-time":"2022-02-23T00:00:00Z","timestamp":1645574400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Appl Biochem Biotechnol"],"published-print":{"date-parts":[[2023,9]]},"DOI":"10.1007\/s12010-022-03849-0","type":"journal-article","created":{"date-parts":[[2022,2,23]],"date-time":"2022-02-23T05:27:08Z","timestamp":1645594028000},"page":"5338-5354","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Computational Binding Analysis of Ethyl 3,3,5,5-Tetracyano-2-Hydroxy-2-Methyl-4,6-Diphenylcyclohexane-1-Carboxylate in Calf Thymus DNA"],"prefix":"10.1007","volume":"195","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9857-9505","authenticated-orcid":false,"given":"Malahat","family":"Kurbanova","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kandasamy","family":"Saravanan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sajjad","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Arzu","family":"Sadigova","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rizvan","family":"Askerov","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abel","family":"Magerramov","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Youness El","family":"Bakri","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2022,2,23]]},"reference":[{"issue":"3","key":"3849_CR1","doi-asserted-by":"publisher","first-page":"369","DOI":"10.1039\/b416651p","volume":"22","author":"GP McGlacken","year":"2005","unstructured":"McGlacken, G. P., & Fairlamb, I. J. S. (2005). 2-Pyrone natural products and mimetics: Isolation, characterisation and biological activity. Natural product reports, 22(3), 369\u2013385.","journal-title":"Natural product reports"},{"issue":"7","key":"3849_CR2","doi-asserted-by":"publisher","first-page":"1843","DOI":"10.1021\/ja0279803","volume":"125","author":"DR Williams","year":"2003","unstructured":"Williams, D. R., & Heidebrecht, R. W. (2003). Total synthesis of (+)-4, 5-deoxyneodolabelline. Journal of the American Chemical Society, 125(7), 1843\u20131850.","journal-title":"Journal of the American Chemical Society"},{"issue":"12","key":"3849_CR3","doi-asserted-by":"publisher","first-page":"2137","DOI":"10.1016\/j.tetlet.2005.01.118","volume":"46","author":"G Pandey","year":"2005","unstructured":"Pandey, G., Singh, R. P., Garg, A., & Singh, V. K. (2005). Synthesis of Mannich type products via a three-component coupling reaction. Tetrahedron Letters, 46(12), 2137\u20132140.","journal-title":"Tetrahedron Letters"},{"issue":"13","key":"3849_CR4","doi-asserted-by":"publisher","first-page":"4368","DOI":"10.1021\/ja00221a043","volume":"110","author":"SJ Danishefsky","year":"1988","unstructured":"Danishefsky, S. J., Selnick, H. G., Zelle, R. E., & DeNinno, M. P. (1988). Total synthesis of zincophorin. Journal of the American Chemical Society, 110(13), 4368\u20134378.","journal-title":"Journal of the American Chemical Society"},{"key":"3849_CR5","doi-asserted-by":"crossref","unstructured":"Wu, J.Y.-C., Fong, W.-F., Zhang, J.-X., Leung, C.-H., Kwong, H.-L., Yang, M.-S., & Cheung, H.-Y. (2003). Reversal of multidrug resistance in cancer cells by pyranocoumarins isolated from Radix Peucedani. European journal of pharmacology, 473(1), 9\u201317.","DOI":"10.1016\/S0014-2999(03)01946-0"},{"issue":"3","key":"3849_CR6","doi-asserted-by":"publisher","first-page":"381","DOI":"10.1134\/S1070428019030199","volume":"55","author":"MM Kurbanova","year":"2019","unstructured":"Kurbanova, M. M., Sadygova, A. Z., Gadirova, E. M., Askerov, R. K., & Maharramov, A. M. (2019). First synthesis and structure of ethyl 3, 3, 5, 5-tetracyano-2-hydroxy-2-methyl-4, 6-diphenylcyclohexane-1-carboxylate. Russian Journal of Organic Chemistry, 55(3), 381\u2013383.","journal-title":"Russian Journal of Organic Chemistry"},{"issue":"1","key":"3849_CR7","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1039\/B818330A","volume":"11","author":"MA Spackman","year":"2009","unstructured":"Spackman, M. A., & Jayatilaka, D. (2009). Hirshfeld surface analysis. CrystEngComm, 11(1), 19\u201332.","journal-title":"CrystEngComm"},{"key":"3849_CR8","unstructured":"Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., & Nakatsuji, H. (2016). Gaussian 16. Gaussian, Inc."},{"key":"3849_CR9","unstructured":"Dennington, R., Keith, T., & Millam, J. (2009). GaussView, version 5."},{"issue":"6","key":"3849_CR10","doi-asserted-by":"publisher","first-page":"2086","DOI":"10.1107\/S1600576714021566","volume":"47","author":"AI Stash","year":"2014","unstructured":"Stash, A. I., & Tsirelson, V. G. (2014). Developing WinXPRO: A software for determination of the multipole-model-based properties of crystals. Journal of Applied Crystallography, 47(6), 2086\u20132089.","journal-title":"Journal of Applied Crystallography"},{"key":"3849_CR11","doi-asserted-by":"publisher","first-page":"623","DOI":"10.1021\/jm2005145","volume":"55","author":"W Forli","year":"2012","unstructured":"Forli, W., Halliday, S., Belew, R., & Olson, A. J. (2012). AutoDock Version 4.2. Journal of Medicinal Chemistry, 55, 623\u2013638.","journal-title":"Journal of Medicinal Chemistry"},{"issue":"13","key":"3849_CR12","doi-asserted-by":"publisher","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"EF Pettersen","year":"2004","unstructured":"Pettersen, E. F., Goddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, E. C., & Ferrin, T. E. (2004). UCSF Chimera\u2014a visualization system for exploratory research and analysis. Journal of computational chemistry, 25(13), 1605\u20131612.","journal-title":"Journal of computational chemistry"},{"key":"3849_CR13","unstructured":"Case, D. A., Belfon, K., Ben-Shalom, I. Y., Brozell, S. R., Cerutti, D. S., Cheatham, T. E. I., \u2026 Giambasu, G. (n.d.). Amber 2020, 2020. Google Scholar There is no corresponding record for this reference."},{"key":"3849_CR14","doi-asserted-by":"crossref","unstructured":"Wang, J., Wolf, R. M., Caldwell, J. W., Kollman, P. A., & Case, D. A. (n.d.). J Comp Chem 25 (9), 1157 (2004). DOI.","DOI":"10.1002\/jcc.20035"},{"issue":"5","key":"3849_CR15","doi-asserted-by":"publisher","first-page":"501","DOI":"10.1002\/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V","volume":"22","author":"V Kr\u00e4utler","year":"2001","unstructured":"Kr\u00e4utler, V., Van Gunsteren, W. F., & H\u00fcnenberger, P. H. (2001). A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations. Journal of computational chemistry, 22(5), 501\u2013508.","journal-title":"Journal of computational chemistry"},{"issue":"7","key":"3849_CR16","doi-asserted-by":"publisher","first-page":"3084","DOI":"10.1021\/ct400341p","volume":"9","author":"DR Roe","year":"2013","unstructured":"Roe, D. R., & Cheatham, T. E., III. (2013). PTRAJ and CPPTRAJ: Software for processing and analysis of molecular dynamics trajectory data. Journal of chemical theory and computation, 9(7), 3084\u20133095.","journal-title":"Journal of chemical theory and computation"},{"issue":"5","key":"3849_CR17","doi-asserted-by":"publisher","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","volume":"10","author":"S Genheden","year":"2015","unstructured":"Genheden, S., & Ryde, U. (2015). The MM\/PBSA and MM\/GBSA methods to estimate ligand-binding affinities. Expert Opinion on Drug Discovery, 10(5), 449\u2013461. https:\/\/doi.org\/10.1517\/17460441.2015.1032936","journal-title":"Expert Opinion on Drug Discovery"},{"issue":"January","key":"3849_CR18","doi-asserted-by":"publisher","first-page":"1","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. Scientific Reports, 7(January), 1\u201313. https:\/\/doi.org\/10.1038\/srep42717","journal-title":"Scientific Reports"},{"issue":"8","key":"3849_CR19","doi-asserted-by":"publisher","first-page":"722","DOI":"10.1038\/90761","volume":"19","author":"J Hodgson","year":"2001","unstructured":"Hodgson, J. (2001). ADMET\u2014turning chemicals into drugs. Nature biotechnology, 19(8), 722\u2013726.","journal-title":"Nature biotechnology"},{"key":"3849_CR20","doi-asserted-by":"crossref","unstructured":"Yang, H., Lou, C., Sun, L., Li, J., Cai, Y., Wang, Z., \u2026 Tang, Y. (2019). admetSAR 2.0: Web-service for prediction and optimization of chemical ADMET properties. Bioinformatics, 35(6), 1067\u20131069.","DOI":"10.1093\/bioinformatics\/bty707"},{"issue":"3","key":"3849_CR21","doi-asserted-by":"publisher","first-page":"159","DOI":"10.2165\/00003088-200140030-00002","volume":"40","author":"Y Zhang","year":"2001","unstructured":"Zhang, Y., & Benet, L. Z. (2001). The gut as a barrier to drug absorption. Clinical pharmacokinetics, 40(3), 159\u2013168.","journal-title":"Clinical pharmacokinetics"},{"key":"3849_CR22","doi-asserted-by":"crossref","unstructured":"Lei, T., Sun, H., Kang, Y., Zhu, F., Liu, H., Zhou, W., \u2026 Hou, T. (2017). ADMET evaluation in drug discovery. 18. Reliable prediction of chemical-induced urinary tract toxicity by boosting machine learning approaches. Molecular pharmaceutics, 14(11), 3935\u20133953.","DOI":"10.1021\/acs.molpharmaceut.7b00631"},{"issue":"11","key":"3849_CR23","doi-asserted-by":"publisher","first-page":"892","DOI":"10.1038\/nrd2999","volume":"8","author":"LK Chico","year":"2009","unstructured":"Chico, L. K., Van Eldik, L. J., & Watterson, D. M. (2009). Targeting protein kinases in central nervous system disorders. Nature reviews Drug discovery, 8(11), 892\u2013909.","journal-title":"Nature reviews Drug discovery"},{"key":"3849_CR24","unstructured":"Ertl, P. (2007). In molecular drug properties: Measurement and prediction. Mannhold R. Wiley-VCH Weinheim."}],"container-title":["Applied Biochemistry and Biotechnology"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s12010-022-03849-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s12010-022-03849-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s12010-022-03849-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,25]],"date-time":"2023-08-25T06:16:14Z","timestamp":1692944174000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s12010-022-03849-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,2,23]]},"references-count":24,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2023,9]]}},"alternative-id":["3849"],"URL":"https:\/\/doi.org\/10.1007\/s12010-022-03849-0","relation":{},"ISSN":["0273-2289","1559-0291"],"issn-type":[{"value":"0273-2289","type":"print"},{"value":"1559-0291","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,2,23]]},"assertion":[{"value":"7 September 2021","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"11 February 2022","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"23 February 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":"All ethical norms were maintained by the authors during the article preparation process.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethical Approval"}},{"value":"All authors agree to participate in the process.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent to Participate"}},{"value":"All authors agree to publish the article.","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent for Publication"}},{"value":"The authors declare no competing interests.","order":5,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing Interests"}}]}}