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Items: 1 to 20 of 22

3.

Graphlet signature-based scoring method to estimate protein-ligand binding affinity.

Singh O, Sawariya K, Aparoy P.

R Soc Open Sci. 2014 Dec 10;1(4):140306. doi: 10.1098/rsos.140306. eCollection 2014 Dec.

4.

Exploration of binding site pattern in arachidonic acid metabolizing enzymes, Cyclooxygenases and Lipoxygenases.

Reddy KK, Vidya Rajan VK, Gupta A, Aparoy P, Reddanna P.

BMC Res Notes. 2015 Apr 16;8:152. doi: 10.1186/s13104-015-1101-4.

5.

Functional interpretation of a non-gut hemocoelic tissue aminopeptidase N (APN) in a lepidopteran insect pest Achaea janata.

Ningshen TJ, Aparoy P, Ventaku VR, Dutta-Gupta A.

PLoS One. 2013 Nov 14;8(11):e79468. doi: 10.1371/journal.pone.0079468. eCollection 2013.

6.

Free energy calculations to estimate ligand-binding affinities in structure-based drug design.

Reddy MR, Reddy CR, Rathore RS, Erion MD, Aparoy P, Reddy RN, Reddanna P.

Curr Pharm Des. 2014;20(20):3323-37. Review.

PMID:
23947646
7.

Discovery and biological evaluation of novel 1,4-benzoquinone and related resorcinol derivatives that inhibit 5-lipoxygenase.

Filosa R, Peduto A, Aparoy P, Schaible AM, Luderer S, Krauth V, Petronzi C, Massa A, de Rosa M, Reddanna P, Werz O.

Eur J Med Chem. 2013 Sep;67:269-79. doi: 10.1016/j.ejmech.2013.06.039. Epub 2013 Jun 27.

PMID:
23871907
8.

Structure and ligand based drug design strategies in the development of novel 5- LOX inhibitors.

Aparoy P, Reddy KK, Reddanna P.

Curr Med Chem. 2012;19(22):3763-78. Review.

9.

Structure based drug design, synthesis and evaluation of 4-(benzyloxy)-1-phenylbut-2-yn-1-ol derivatives as 5-lipoxygenase inhibitors.

Reddy NP, Chandramohan Reddy T, Aparoy P, Achari C, Sridhar PR, Reddanna P.

Eur J Med Chem. 2012 Jan;47(1):351-9. doi: 10.1016/j.ejmech.2011.11.003. Epub 2011 Nov 10.

PMID:
22118829
10.

Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors.

Rathore RS, Aparoy P, Reddanna P, Kondapi AK, Reddy MR.

J Comput Chem. 2011 Jul 30;32(10):2097-103. doi: 10.1002/jcc.21791. Epub 2011 Apr 18.

PMID:
21503928
11.

CoMFA and CoMSIA studies on 5-hydroxyindole-3-carboxylate derivatives as 5-lipoxygenase inhibitors: generation of homology model and docking studies.

Aparoy P, Suresh GK, Kumar Reddy K, Reddanna P.

Bioorg Med Chem Lett. 2011 Jan 1;21(1):456-62. doi: 10.1016/j.bmcl.2010.10.119. Epub 2010 Oct 30.

PMID:
21084193
12.

EasyModeller: A graphical interface to MODELLER.

Kuntal BK, Aparoy P, Reddanna P.

BMC Res Notes. 2010 Aug 16;3:226. doi: 10.1186/1756-0500-3-226.

13.

Design, synthesis, and biological evaluation of prenylated chalcones as 5-LOX inhibitors.

Reddy NP, Aparoy P, Reddy TC, Achari C, Sridhar PR, Reddanna P.

Bioorg Med Chem. 2010 Aug 15;18(16):5807-15. doi: 10.1016/j.bmc.2010.06.107. Epub 2010 Jul 6.

PMID:
20667741
14.

Kinetics and docking studies of a COX-2 inhibitor isolated from Terminalia bellerica fruits.

Reddy TC, Aparoy P, Babu NK, Kumar KA, Kalangi SK, Reddanna P.

Protein Pept Lett. 2010 Oct;17(10):1251-7.

PMID:
20441561
15.

Development of tools and database for analysis of metal binding sites in protein.

Kuntal BK, Aparoy P, Reddanna P.

Protein Pept Lett. 2010 Jun;17(6):765-73.

PMID:
20205657
16.

Identification of a developmentally and hormonally regulated Delta-Class glutathione S-transferase in rice moth Corcyra cephalonica.

Gullipalli D, Arif A, Aparoy P, Svenson GJ, Whiting MF, Reddanna P, Dutta-Gupta A.

Comp Biochem Physiol B Biochem Mol Biol. 2010 May;156(1):33-9. doi: 10.1016/j.cbpb.2010.01.016. Epub 2010 Feb 4.

PMID:
20138238
17.

Pharmacophore modeling and virtual screening for designing potential 5-lipoxygenase inhibitors.

Aparoy P, Kumar Reddy K, Kalangi SK, Chandramohan Reddy T, Reddanna P.

Bioorg Med Chem Lett. 2010 Feb 1;20(3):1013-8. doi: 10.1016/j.bmcl.2009.12.047. Epub 2009 Dec 21.

PMID:
20045317
18.

An analysis of hydrophobic interactions of thymidylate synthase with methotrexate: free energy calculations involving mutant and native structures bound to methotrexate.

Reddy RN, Mutyala RR, Aparoy P, Reddanna P, Reddy MR.

J Mol Model. 2010 Feb;16(2):203-9. doi: 10.1007/s00894-009-0535-9. Epub 2009 Jun 28.

PMID:
19562390
19.

Structure prediction of neuroendocrine convertase -2: a potential target in various cancers.

Aparoy P, Chatterjee M, Guruprasad L, Reddanna P.

Protein Pept Lett. 2009;16(4):383-91.

PMID:
19356135
20.

Computational analysis of R and S isoforms of 12-lipoxygenases: homology modeling and docking studies.

Aparoy P, Leela T, Reddy RN, Reddanna P.

J Mol Graph Model. 2009 Feb;27(6):744-50. doi: 10.1016/j.jmgm.2008.11.009. Epub 2008 Nov 27.

PMID:
19147381
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