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Research Article

QSAR and docking studies of anthraquinone derivatives by similarity cluster prediction

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Pages 508-515 | Received 13 Mar 2015, Accepted 24 Apr 2015, Published online: 28 May 2015

References

  • Thomson RH. Naturally occurring quinones IV. London: Springer; 1996
  • Blum MS, Hilker M. Chemical protection of insect eggs. In: Hilker M, Meiners T, eds. Chemoecology of insect eggs and egg deposition. Berlin, Oxford: Blackwell Publishing; 2002:61–90
  • Matasyoh JC, Dittrich B, Schueffler A, Laatsch H. Larvicidal activity of metabolites from the endophytic Podospora sp. against the malaria vector Anopheles gambiae. Parasitol Res 2011;108:561–6
  • Izhaki I. Emodin: a secondary metabolite with multiple ecological functions in higher plants. New Phytol 2002;155:205–17
  • Dragos D, Heghes A, Medeleanu M, Vlaia V, et al. Topological similarity/dissimilarity indicators: application to cytochrome P450 inhibition by alcohols. TMJ 2004;54:128–34
  • Ho DC, Kwang SL, Tae BK, No KT. Quantitative structure-activity relationship (QSAR) study of new fluorovinyloxyacetamides. Bull Korean Chem Soc 2001;22:4
  • Meylan WM, Howard PH. Estimating log P with atom/fragments and water solubility with log P. Perspect Drug Discov 2000;19:67–84
  • Lyman WJ, Reehl WF, Rosenblatt DH. Handbook of chemical property estimation methods: environmental behaviour of organic compounds. Washington, DC: American Chemical Society; 1990
  • Balaban AT, Chiriac A, Motoc I, Simon Z. Steric fit in QSAR, lectures notes in chemistry. Berlin: Springer; 1980
  • Duda-Seiman C, Duda-Seiman D, Dragos D, et al. Design of anti HIV ligands by means of Minimal Topological Difference (MTD) method. Int J Mol Sci 2006;7:537–55
  • The RCBS Protein data bank. Available from: http://www.rcsb.org/pdb
  • Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 2010;31:455–61
  • Jubie S, Kalirajan R, Pavankumar Y. Design, synthesis and docking studies of a novel ciprofloxacin analogue as an antimicrobial AGENT. E-J Chem 2012;9:980–7
  • Sanner MF. Python: a programming language for software integration and development. J Mol Graph Model 1999;17:57–61
  • Dhananjayan K, Kalathil K, Sumathy A, Sivanandy P. A computational study on binding affinity of Bio-flavonoids on the crystal structure of 3-hydroxy-3-methyl-glutaryl-CoA reductase – an insilico molecular docking approach. Der Pharma Chemica 2014;6:378–87
  • Nagy Cs.L, Diudea MV. Nano Studio software package. Cluj: Babes-Bolyai University; 2009
  • Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 09, Revision A.1. Wallingford (CT): Gaussian Inc; 2009
  • Wiener H. Structural determination of the paraffin boiling points. J Am Chem Soc 1947;69:17−20
  • Ursu O, Diudea MV. TOPOCLUJ software program. Cluj: Babes-Bolyai University; 2005
  • Hawkins DM, Basak SC, Mills D. Assessing model fit by cross-validation. J Chem Inf Comp Sci 2003;43:579–86
  • Bolboacă SD, Jäntschi L, Diudea MV. Molecular design and QSARs with molecular descriptors family. Curr Comput Aided Drug Des 2013;9:195–205
  • Jäntschi L. LOO Analysis (LOO: leave one out), Academic Direct Library of software; 2005. Available from: http://l.academicdirect.org/Chemistry/SARs/MDF_SARs/loo/
  • Harsa TE, Harsa AM, Szefler B. QSAR of caffeines by similarity cluster prediction. Cent Eur J Chem 2014;12:365–76
  • Harsa AM, Harsa TE, Bolboaca S, Diudea MV. QSAR in flavonoids by similarity cluster prediction. Curr Comput Aided Drug Des 2014;10:115–28

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