{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T12:28:38Z","timestamp":1770985718962,"version":"3.50.1"},"reference-count":32,"publisher":"Springer Science and Business Media LLC","issue":"S19","content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["BMC Bioinformatics"],"published-print":{"date-parts":[[2016,12]]},"DOI":"10.1186\/s12859-016-1374-1","type":"journal-article","created":{"date-parts":[[2016,12,22]],"date-time":"2016-12-22T07:44:50Z","timestamp":1482392690000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Molecular modeling and lead design of substituted zanamivir derivatives as potent anti-influenza drugs"],"prefix":"10.1186","volume":"17","author":[{"given":"Dhwani","family":"Dholakia","sequence":"first","affiliation":[]},{"given":"Sukriti","family":"Goyal","sequence":"additional","affiliation":[]},{"given":"Salma","family":"Jamal","sequence":"additional","affiliation":[]},{"given":"Aditi","family":"Singh","sequence":"additional","affiliation":[]},{"given":"Asmita","family":"Das","sequence":"additional","affiliation":[]},{"given":"Abhinav","family":"Grover","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2016,12,22]]},"reference":[{"key":"1374_CR1","doi-asserted-by":"crossref","first-page":"196","DOI":"10.1038\/nrg2053","volume":"8","author":"MI Nelson","year":"2007","unstructured":"Nelson MI, Holmes EC. The evolution of epidemic influenza. Nat Rev Genet. 2007;8:196\u2013205.","journal-title":"Nat Rev Genet"},{"key":"1374_CR2","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1038\/nature08157","volume":"459","author":"G Neumann","year":"2009","unstructured":"Neumann G, Noda T, Kawaoka Y. Emergence and pandemic potential of swine-origin H1N1 influenza virus. Nature. 2009;459:931\u20139.","journal-title":"Nature"},{"key":"1374_CR3","doi-asserted-by":"crossref","first-page":"6852","DOI":"10.1016\/j.vaccine.2007.07.027","volume":"25","author":"F Carrat","year":"2007","unstructured":"Carrat F, Flahault A. Influenza vaccine: the challenge of antigenic drift. Vaccine. 2007;25:6852\u201362.","journal-title":"Vaccine"},{"key":"1374_CR4","first-page":"1","volume":"54","author":"SA Harper","year":"2005","unstructured":"Harper SA, Fukuda K, Uyeki TM, Cox NJ, Bridges CB. Prevention and control of influenza, Recommendations of the Advisory Committee on Immunization Practices (ACIP). MMWR Recomm Rep. 2005;54:1\u201340.","journal-title":"MMWR Recomm Rep"},{"key":"1374_CR5","doi-asserted-by":"crossref","first-page":"1192","DOI":"10.12968\/bjon.2005.14.22.20172","volume":"14","author":"M Banning","year":"2005","unstructured":"Banning M. Influenza: incidence, symptoms and treatment. Br J Nurs. 2005;14:1192\u20137.","journal-title":"Br J Nurs"},{"key":"1374_CR6","doi-asserted-by":"crossref","first-page":"531","DOI":"10.1146\/annurev.biochem.69.1.531","volume":"69","author":"JJ Skehel","year":"2000","unstructured":"Skehel JJ, Wiley DC. Receptor binding and membrane fusion in virus entry: the influenza hemagglutinin. Annu Rev Biochem. 2000;69:531\u201369.","journal-title":"Annu Rev Biochem"},{"key":"1374_CR7","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1146\/annurev.bi.56.070187.002053","volume":"56","author":"DC Wiley","year":"1987","unstructured":"Wiley DC, Skehel JJ. The structure and function of the hemagglutinin membrane glycoprotein of influenza virus. Annu Rev Biochem. 1987;56:365\u201394.","journal-title":"Annu Rev Biochem"},{"key":"1374_CR8","doi-asserted-by":"crossref","first-page":"113","DOI":"10.2174\/092986707779313444","volume":"14","author":"J Gong","year":"2007","unstructured":"Gong J, Xu W, Zhang J. Structure and functions of influenza virus neuraminidase. Curr Med Chem. 2007;14:113\u201322.","journal-title":"Curr Med Chem"},{"key":"1374_CR9","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1038\/ncomms1390","volume":"2","author":"RE Amaro","year":"2011","unstructured":"Amaro RE, Swift RV, Votapka L, Li WW, Walker RC, Bush RM. Mechanism of 150-cavity formation in influenza neuraminidase. Nat Commun. 2011;2:388.","journal-title":"Nat Commun"},{"key":"1374_CR10","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1038\/nature05114","volume":"443","author":"RJ Russell","year":"2006","unstructured":"Russell RJ, Haire LF, Stevens DJ, Collins PJ, Lin YP, Blackburn GM, Hay AJ, Gamblin SJ, Skehel JJ. The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design. Nature. 2006;443:45\u20139.","journal-title":"Nature"},{"key":"1374_CR11","doi-asserted-by":"crossref","first-page":"827","DOI":"10.1016\/S0140-6736(99)11433-8","volume":"355","author":"LV Gubareva","year":"2000","unstructured":"Gubareva LV, Kaiser L, Hayden FG. Influenza virus neuraminidase inhibitors. Lancet. 2000;355:827\u201335.","journal-title":"Lancet"},{"issue":"Suppl B","key":"1374_CR12","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1093\/jac\/44.suppl_2.3","volume":"44","author":"MC Zambon","year":"1999","unstructured":"Zambon MC. Epidemiology and pathogenesis of influenza. J Antimicrob Chemother. 1999;44(Suppl B):3\u20139.","journal-title":"J Antimicrob Chemother"},{"key":"1374_CR13","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1111\/cbdd.12290","volume":"84","author":"S Goyal","year":"2014","unstructured":"Goyal S, Dhanjal JK, Tyagi C, Goyal M, Grover A. Novel Fragment-Based QSAR Modeling and Combinatorial Design of Pyrazole\u2010Derived CRK3 Inhibitors as Potent Antileishmanials. Chem Biol Drug Des. 2014;84:54\u201362.","journal-title":"Chem Biol Drug Des"},{"key":"1374_CR14","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1016\/j.jmgm.2014.04.015","volume":"51","author":"S Goyal","year":"2014","unstructured":"Goyal S, Grover S, Dhanjal JK, Tyagi C, Goyal M, Grover A. Group-based QSAR and molecular dynamics mechanistic analysis revealing the mode of action of novel piperidinone derived protein\u2013protein inhibitors of p 53\u2013MDM2. J Mol Graph Model. 2014;51:64\u201372.","journal-title":"J Mol Graph Model"},{"key":"1374_CR15","doi-asserted-by":"crossref","first-page":"S3","DOI":"10.1186\/1471-2164-15-S9-S3","volume":"15","author":"C Tyagi","year":"2014","unstructured":"Tyagi C, Gupta A, Goyal S, Dhanjal JK, Grover A. Fragment based group QSAR and molecular dynamics mechanistic studies on arylthioindole derivatives targeting the \u03b1-\u03b2 interfacial site of human tubulin. BMC Genomics. 2014;15:S3.","journal-title":"BMC Genomics"},{"issue":"2","key":"1374_CR16","doi-asserted-by":"crossref","first-page":"467","DOI":"10.1007\/s11224-014-0494-3","volume":"26","author":"C Vats","year":"2015","unstructured":"Vats C, Dhanjal JK, Goyal S, Bharadvaja N, Grover A. Computational design of novel flavonoid analogues as potential AChE inhibitors: analysis using group-based QSAR, molecular docking and molecular dynamics simulations. Struct Chem. 2015;26(2):467\u201376.","journal-title":"Struct Chem"},{"key":"1374_CR17","doi-asserted-by":"crossref","first-page":"3943","DOI":"10.1039\/c3ob40624e","volume":"11","author":"CH Lin","year":"2013","unstructured":"Lin CH, Chang TC, Das A, Fang MY, Hung HC, Hsu KC, Yang JM, von Itzstein M, Mong KK, Hsu TA, Lin CC. Synthesis of acylguanidine zanamivir derivatives as neuraminidase inhibitors and the evaluation of their bio-activities. Org Biomol Chem. 2013;11:3943\u20138.","journal-title":"Org Biomol Chem"},{"key":"1374_CR18","volume-title":"Development of dual inhibitors against Alzheimer\u2019s disease using fragment-based QSAR and molecular docking","author":"M Goyal","year":"2014","unstructured":"Goyal M, Dhanjal JK, Goyal S, Tyagi C, Hamid R, Grover A. Development of dual inhibitors against Alzheimer\u2019s disease using fragment-based QSAR and molecular docking. 2014."},{"key":"1374_CR19","doi-asserted-by":"crossref","first-page":"S8","DOI":"10.1186\/1471-2164-16-S5-S8","volume":"16","author":"S Goyal","year":"2015","unstructured":"Goyal S, Jamal S, Shanker A, Grover A. Structural investigations of T854A mutation in EGFR and identification of novel inhibitors using structure activity relationships. BMC Genomics. 2015;16:S8.","journal-title":"BMC Genomics"},{"key":"1374_CR20","doi-asserted-by":"crossref","first-page":"696","DOI":"10.3109\/14756360903524296","volume":"25","author":"RK Singla","year":"2010","unstructured":"Singla RK, Bhat GV. QSAR model for predicting the fungicidal action of 1,2,4-triazole derivatives against Candida albicans. J Enzyme Inhib Med Chem. 2010;25:696\u2013701.","journal-title":"J Enzyme Inhib Med Chem"},{"key":"1374_CR21","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1023\/A:1021372108686","volume":"5","author":"A Golbraikh","year":"2000","unstructured":"Golbraikh A, Tropsha A. Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. Mol Divers. 2000;5:231\u201343.","journal-title":"Mol Divers"},{"key":"1374_CR22","doi-asserted-by":"crossref","first-page":"877","DOI":"10.1016\/j.ejmech.2008.05.028","volume":"44","author":"A Afantitis","year":"2009","unstructured":"Afantitis A, Melagraki G, Sarimveis H, Igglessi-Markopoulou O, Kollias G. A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas. Eur J Med Chem. 2009;44:877\u201384.","journal-title":"Eur J Med Chem"},{"key":"1374_CR23","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/S1093-3263(01)00123-1","volume":"20","author":"A Golbraikh","year":"2002","unstructured":"Golbraikh A, Tropsha A. Beware of q2! J Mol Graph Model. 2002;20:269\u201376.","journal-title":"J Mol Graph Model"},{"key":"1374_CR24","doi-asserted-by":"crossref","first-page":"1054","DOI":"10.1016\/j.bbrc.2013.12.088","volume":"443","author":"JK Dhanjal","year":"2014","unstructured":"Dhanjal JK, Goyal S, Sharma S, Hamid R, Grover A. Mechanistic insights into mode of action of potent natural antagonists of BACE-1 for checking Alzheimer\u2019s plaque pathology. Biochem Biophys Res Commun. 2014;443:1054\u20139.","journal-title":"Biochem Biophys Res Commun"},{"key":"1374_CR25","doi-asserted-by":"crossref","first-page":"124","DOI":"10.2174\/13862073113166660061","volume":"17","author":"JK Dhanjal","year":"2014","unstructured":"Dhanjal JK, Grover S, Paruthi P, Sharma S, Grover A. Mechanistic Insights into Mode of Action of a Potent Natural Antagonist of Orexin Receptor-1 by Means of High Throughput Screening and Molecular Dynamics Simulations. Comb Chem High Throughput Screen. 2014;17:124\u201331.","journal-title":"Comb Chem High Throughput Screen"},{"key":"1374_CR26","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-014-2099-6","volume":"20","author":"S Goyal","year":"2014","unstructured":"Goyal S, Grover S, Dhanjal JK, Goyal M, Tyagi C, Chacko S, Grover A. Mechanistic insights into mode of actions of novel oligopeptidase B inhibitors for combating leishmaniasis. J Mol Model. 2014;20:1\u20139.","journal-title":"J Mol Model"},{"key":"1374_CR27","doi-asserted-by":"crossref","first-page":"S13","DOI":"10.1186\/1471-2105-15-S16-S13","volume":"15","author":"S Grover","year":"2014","unstructured":"Grover S, Dhanjal JK, Goyal S, Grover A, Sundar D. Computational identification of novel natural inhibitors of glucagon receptor for checking type II diabetes mellitus. BMC Bioinformatics. 2014;15:S13.","journal-title":"BMC Bioinformatics"},{"key":"1374_CR28","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1021\/jm030644s","volume":"47","author":"TA Halgren","year":"2004","unstructured":"Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT, Banks JL. Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. J Med Chem. 2004;47:1750\u20139.","journal-title":"J Med Chem"},{"key":"1374_CR29","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1016\/S0169-409X(02)00008-X","volume":"54","author":"WL Jorgensen","year":"2002","unstructured":"Jorgensen WL, Duffy EM. Prediction of drug solubility from structure. Adv Drug Deliv Rev. 2002;54:355\u201366.","journal-title":"Adv Drug Deliv Rev"},{"key":"1374_CR30","doi-asserted-by":"crossref","first-page":"6665","DOI":"10.1073\/pnas.0408037102","volume":"102","author":"WL Jorgensen","year":"2005","unstructured":"Jorgensen WL, Tirado-Rives J. Potential energy functions for atomic-level simulations of water and organic and biomolecular systems. Proc Natl Acad Sci U S A. 2005;102:6665\u201370.","journal-title":"Proc Natl Acad Sci U S A"},{"key":"1374_CR31","doi-asserted-by":"crossref","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. Comparison of simple potential functions for simulating liquid water. J Chem Phys. 1983;79:926\u201335.","journal-title":"J Chem Phys"},{"key":"1374_CR32","unstructured":"Jain SK, Vishwakarma S, Nayak P. 3D QSAR analysis on pyrrolidine derivatives as DPP IV inhibitors. Int J Pharm Biomed Res. 2011;2(3)."}],"container-title":["BMC Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s12859-016-1374-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2017,6,25]],"date-time":"2017-06-25T02:32:20Z","timestamp":1498357940000},"score":1,"resource":{"primary":{"URL":"http:\/\/bmcbioinformatics.biomedcentral.com\/articles\/10.1186\/s12859-016-1374-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,12]]},"references-count":32,"journal-issue":{"issue":"S19","published-print":{"date-parts":[[2016,12]]}},"alternative-id":["1374"],"URL":"https:\/\/doi.org\/10.1186\/s12859-016-1374-1","relation":{},"ISSN":["1471-2105"],"issn-type":[{"value":"1471-2105","type":"electronic"}],"subject":[],"published":{"date-parts":[[2016,12]]},"article-number":"512"}}