caa a22 4500 445878703 CHVBK 20180317145535.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1007/s11030-011-9304-7 doi (NATIONALLICENCE)springer-10.1007/s11030-011-9304-7 Comparative docking and CoMFA analysis of curcumine derivatives as HIV-1 integrase inhibitors [Elektronische Daten] [Pawan Gupta, Prabha Garg, Nilanjan Roy] The docking studies and comparative molecular field analysis (CoMFA) were performed on highly active molecules of curcumine derivatives against 3′ processing activity of HIV-1 integrase (IN) enzyme. The optimum CoMFA model was selected with statistically significant cross-validated r2 value of 0.815 and non-cross validated r 2 value of 0.99. The common pharmacophore of highly active molecules was used for screening of HIV-1 IN inhibitors. The high contribution of polar interactions in pharmacophore mapping is well supported by docking and CoMFA results. The results of docking, CoMFA, and pharmacophore mapping give structural insights as well as important binding features of curcumine derivatives as HIV-1 IN inhibitors which can provide guidance for the rational design of novel HIV-1 IN inhibitors. Springer Science+Business Media B.V., 2011 HIV-1 integrase nationallicence Curcumine derivatives nationallicence Docking nationallicence CoMFA nationallicence Pharmacophore mapping nationallicence Gupta Pawan Centre for Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, 160062, S. A. S. Nagar, Punjab, India aut Garg Prabha Centre for Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, 160062, S. A. S. Nagar, Punjab, India aut Roy Nilanjan Centre for Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, 160062, S. A. S. Nagar, Punjab, India aut Molecular Diversity Springer Netherlands 15/3(2011-08-01), 733-750 1381-1991 15:3<733 2011 15 11030 https://doi.org/10.1007/s11030-011-9304-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11030-011-9304-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gupta Pawan Centre for Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, 160062, S. A. S. Nagar, Punjab, India aut NATIONALLICENCE 700 1- Garg Prabha Centre for Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, 160062, S. A. S. Nagar, Punjab, India aut NATIONALLICENCE 700 1- Roy Nilanjan Centre for 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 15/3(2011-08-01), 733-750 1381-1991 15:3<733 2011 15 11030 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer