caa a22 4500 445878711 CHVBK 20180317145535.0 cr unu---uuuuu 170323e20111101xx s 000 0 eng 10.1007/s11030-011-9332-3 doi (NATIONALLICENCE)springer-10.1007/s11030-011-9332-3 Molecular dynamics directed CoMFA studies on carbocyclic neuraminidase inhibitors [Elektronische Daten] [Swapnil Chavan, Sagar Bhayye, M. Sobhia] Zanamivir is the known potent anti-influenza agent targeting the key enzyme neuraminidase that cleaves sialic acid from cell receptors allowing release of newly formed virions. Molecular dynamics simulation was carried out to determine the dynamic behavior of Zanamivir upon its binding to flexible loops of neuraminidase and to analyse its interactions in the bioactive state. Neuraminidase exhibits wide range of affinity with structurally similar compounds. CoMFA study was used to determine quantitative structure-activity relationship for 36 carbocyclic Neuraminidase inhibitors (NIs). The CoMFA model was also successfully built using cross-validated $${{r}^{2}_{\rm cv} =0.580}$$ and $${{r}^{2}_{\rm pred}=0.638}$$ . Springer Science+Business Media B.V., 2011 Molecular dynamics nationallicence CoMFA nationallicence Neuraminidase nationallicence Carbocyclic inhibitors nationallicence NA : Neuraminidase nationallicence NIs : Neuraminidase inhibitors nationallicence MD : Molecular dynamics nationallicence Chavan Swapnil Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, 160062, S.A.S Nagar, Punjab, India aut Bhayye Sagar Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, 160062, S.A.S Nagar, Punjab, India aut Sobhia M. Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, 160062, S.A.S Nagar, Punjab, India aut Molecular Diversity Springer Netherlands 15/4(2011-11-01), 979-987 1381-1991 15:4<979 2011 15 11030 https://doi.org/10.1007/s11030-011-9332-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11030-011-9332-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chavan Swapnil Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, 160062, S.A.S Nagar, Punjab, India aut NATIONALLICENCE 700 1- Bhayye Sagar Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, 160062, S.A.S Nagar, Punjab, India aut NATIONALLICENCE 700 1- Sobhia M. Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, 160062, S.A.S Nagar, Punjab, India aut NATIONALLICENCE 773 0- Molecular Diversity Springer Netherlands 15/4(2011-11-01), 979-987 1381-1991 15:4<979 2011 15 11030 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer