Exploring the inhibitory potential of bioactive compound from Luffa acutangula against NF-κB—A molecular docking and dynamics approach

Becke, 1993, A new mixing of Hartree-fock and local density-functional theories, J. Chem. Phys., 98, 1372, 10.1063/1.464304

Binkley, 1980, Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements, J. Am. Chem. Soc., 102, 939, 10.1021/ja00523a008

Brindha, 2009, Drug designing for ring finger protein 110 involved in adenocarcinoma (human breast cancer) using casuarinin extracted from terminalia arjuna, Ind. J. Sci. Technol., 2, 22, 10.17485/ijst/2009/v2i2.10

Chen, 2010, Drug-like bioactive structures and conformational coverage with Ligprep/ConfGen suit: comparison to programs MOE and catalyst, J. Chem. Inf. Model., 50, 822, 10.1021/ci100026x

Chen, 2011, NF-kappaB in lung cancer: a carcinogenesis mediator and a prevention and therapy target, Front. Biosci., 16, 1172, 10.2741/3782

Erol, 2007, A DFT-based QSARs study of Acetazolamide/Sulfanilamide derivatives with carbonic anhydrase (CA-iI) isozyme inhibitory activity, Int. J. Mol. Sci., 8, 145, 10.3390/i8020145

Forrest, 2014, A comprehensive model for chemical bioavailability and toxicity of organic chemicals based on first principles, Front. Mar. Sci., 1, 1, 10.3389/fmars.2014.00031

Friesner, 2004, Glide: a new approach for rapid: accurate docking and scoring 1 method and assessment of docking accuracy, J. Med. Chem., 47, 1739, 10.1021/jm0306430

Gordon, 1982, Self-consistent molecular-orbital methods: 22. Small split-valence basis sets for secondrow elements, J. Am. Chem. Soc., 104, 2797, 10.1021/ja00374a017

Halgren, 2004, Glide: a new approach for rapid: accurate docking and scoring. 2. Enrichment factors in database screening, J. Med. Chem., 47, 1750, 10.1021/jm030644s

Jaguar, version 8.2 Schrödinger, LLC, New York, NY, 2013.

Jatana, 2011, Molecular modeling studies of fatty acyl-coA synthetase (FadD13) from Mycobacterium tuberculosis − a potential target for the development of antitubercular drugs, J. Mol. Mod., 17, 301, 10.1007/s00894-010-0727-3

Jorgensen, 1996, Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids, J. Am. Chem. Soc., 118, 11225, 10.1021/ja9621760

Kaminski, 2001, Evaluation and reparametrization of the OPLS-aA force field for proteins via comparison with accurate quantum chemical calculations on peptides, J. Phys. Chem. B, 105, 6474, 10.1021/jp003919d

Kawai, 2007, Signaling to NF-kappaB by toll-like receptors, Trends Mol. Med., 13, 460, 10.1016/j.molmed.2007.09.002

Lee, 1988, Development of the Colle-salvetticonelation energy formula into a functional of the electron density, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785

Maestro-Desmond, version 3.6, Schrodinger, New York, NY, 2013.

Malla, 2013, Validation of formylchromane derivatives as protein tyrosine phasphatase 1B inhibitors by pharmacophore modeling, atom based 3D-qSAR and docking studies, Chem. Biol. Drug Des., 82, 71, 10.1111/cbdd.12135

Moran, 2013, Docking studies of binding of ethambutol to the C-terminal domain of the arabinosyltransferase from Mycobacterium tuberculosis, J. Chem., 2013, 1, 10.1155/2013/601270

Muller, 1999, Characterization of the genotoxicity of anthraquinones in mammalian cells, Biochem. Biophys. Acta., 1428, 406, 10.1016/S0304-4165(99)00064-1

Piccagli, 2008, Docking of molecules identified in bioactive medicinal plants extracts into the p50 NF-kappaB transcription factor: correlation with inhibition of NF-kappa/DNA interactions and inhibitory effects on IL-8 gene expression, BMC Struct. Biol., 8, 38, 10.1186/1472-6807-8-38

Pradhan, 2014, Para-(benzoyl)-phenylalanine as potential inhibitors against LpxC of Leptospira spp.: homology modelling, docking and molecular dynamics study, J. Biomol. Struct. Dyn., 32, 171, 10.1080/07391102.2012.758056

Qikprop, version 3.8. Schrodinger LLC, New York, NY, 2013

Reddy, 2012, Pharmacophore modelling and atom-based 3D-qSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors, J. Enzyme Inhib. Med. Chem., 27, 339, 10.3109/14756366.2011.590803

Sakkiah, 2013, Identification of inhibitor binding site in human sirtuin 2 using molecular docking and dynamics simulations, PLoS One, 8, e51429, 10.1371/journal.pone.0051429

Selvaraj, 2011, In silico screening of indinavir-based compounds targeting proteolytic activity in HIV PR: binding pocket fit approach, Med. Chem. Res., 21, 4060, 10.1007/s00044-011-9941-5

Sengupta, 2007, Docking mode of delvadine and its analogues into the p66 domain of HIV-1 reverse transcriptase: screening using molecular mechanics-generalized born/surface area and absorption, distribution, metabolism and excretion properties, J. Biosci., 32, 1307, 10.1007/s12038-007-0140-y

Sherman, 2005, Novel procedure for modeling ligand/receptor induced fit effects, J. Med. Chem., 49, 534, 10.1021/jm050540c

Shukla, 2012, Synthesis, molecular docking and biological evaluation of 4-cycloalkylidineamino 1: 2-Napthoquinone semicarbazones as anticancer agents, Asian Pac. J. Trop. Biomed., 2, 1040, 10.1016/S2221-1691(12)60358-X

Singh, 2011, DFT based study of interaction between frontier orbitals of transition metal halides and thioamides, Int. J. ChemTech. Res., 3, 1571

Sullivan, 2007, Rel homology domaine-cantaining transcription factors in the cnidarians Nematostella vectensis, Dev. Genes Evol., 217, 63, 10.1007/s00427-006-0111-6

Tang, 2006, Nuclear factor-kB (NF-kB) is frequently expressed in lung cancer and preneoplastic lesions, Cancer, 107, 2637, 10.1002/cncr.22315

Vanajothi, R., Srinivasan, P., 2014. Bioassay-guided isolation and identification of bioactive compound from aerial parts of Luffa acutangula against lung cancer cell line NCI-H460. (10.3109/10799893.2014.977451).