Molecular docking and dynamic simulation evaluation of Rohinitib — Cantharidin based novel HSF1 inhibitors for cancer therapy

Journal of Molecular Graphics and Modelling - Tập 61 - Trang 141-149 - 2015
Tarun Agarwal1, Nithyanan Annamalai2, Asif Khursheed3, Tapas Kumar Maiti1, Hasni Bin Arsad2, Mohammed Haris Siddiqui3
1Department of Biotechnology, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal 721302, India
2Advanced Medical and Dental Institute, Universiti Sains Malaysia, 13200 Bertam, Pulau Pinang, Malaysia
3Advanced Centre for Bioengineering and Bioinformatics (ACBB), Integral Research Centre (IRC), Department of Bioengineering, Integral University, Lucknow, Uttar Pradesh 226026, India

Tài liệu tham khảo

Chidambaram, 2011, Nanotherapeutics to overcome conventional cancer chemotherapy limitations, J. Pharm. Pharm. Sci., 14, 67, 10.18433/J30C7D Akhtar, 2014, Targeted anticancer therapy: overexpressed receptors and nanotechnology, Clin. Chim. Acta, 436, 78, 10.1016/j.cca.2014.05.004 Au, 2009, Identification of inhibitors of HSF1 functional activity by high-content target-based screening, J. Biomol. Screen., 14, 1165, 10.1177/1087057109347472 Luo, 2009, Principles of cancer therapy: oncogene and non-oncogene addiction, Cell, 136, 823, 10.1016/j.cell.2009.02.024 Wang, 2006, Phosphorylation of HSF1 by MAPK-activated protein kinase 2 on serine 121, inhibits transcriptional activity and promotes HSP90 binding, J. Biol. Chem., 281, 782, 10.1074/jbc.M505822200 Mendillo, 2012, HSF1 drives a transcriptional program distinct from heat shock to support highly malignant human cancers, Cell, 150, 549, 10.1016/j.cell.2012.06.031 Shamovsky, 2008, New insights into the mechanism of heat shock response activation, Cell. Mol. Life Sci., 65, 855, 10.1007/s00018-008-7458-y Kim, 2013, The natural compound cantharidin induces cancer cell death through inhibition of heat shock protein 70 (HSP70) and Bcl-2-associated athanogene domain 3 (BAG3) expression by blocking heat shock factor 1 (HSF1) binding to promoters, J. Biol. Chem., 288, 28713, 10.1074/jbc.M113.488346 Meng, 2010, Heat-shock transcription factor HSF1 has a critical role in human epidermal growth factor receptor-2-induced cellular transformation and tumorigenesis, Oncogene, 29, 5204, 10.1038/onc.2010.277 Solimini, 2007, Non-oncogene addiction and the stress phenotype of cancer cells, Cell, 130, 986, 10.1016/j.cell.2007.09.007 Dai, 2007, Heat shock factor 1 is a powerful multifaceted modifier of carcinogenesis, Cell, 130, 1005, 10.1016/j.cell.2007.07.020 Whitesell, 2009, Inhibiting the transcription factor HSF1 as an anticancer strategy, Expert Opin. Ther. Targets, 13, 469, 10.1517/14728220902832697 Santagata, 2013, Tight coordination of protein translation and HSF1 activation supports the anabolic malignant state, Science, 341, 1238303, 10.1126/science.1238303 Basmadjian, 2013, Flavaglines: potent anticancer drugs that target prohibitins and the helicase eIF4A, Future Med. Chem., 5, 2185, 10.4155/fmc.13.177 Laskowski, 1993, PROCHECK: a program to check the stereochemical quality of protein structures, J. Appl. Crystallogr., 26, 283, 10.1107/S0021889892009944 Bowie, 1991, A method to identify protein sequences that fold into a known three-dimensional structure, Science, 253, 164, 10.1126/science.1853201 Colovos, 1993, Verification of protein structures: patterns of nonbonded atomic interactions, Protein Sci., 2, 1511, 10.1002/pro.5560020916 Pronk, 2013, GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit, Bioinformatics, 29, 845, 10.1093/bioinformatics/btt055 Gallivan, 1999, Cation–π interactions in structural biology, Proc. Natl. Acad. Sci. U. S. A., 96, 9459, 10.1073/pnas.96.17.9459 Gromiha, 2004, Locating the stabilizing residues in (α/β) 8 barrel proteins based on hydrophobicity, long-range interactions, and sequence conservation, Proteins: Struct. Funct. Bioinf., 55, 316, 10.1002/prot.20052 Yang, 2013, Protein–ligand binding site recognition using complementary binding-specific substructure comparison and sequence profile alignment, Bioinformatics, 29, 2588, 10.1093/bioinformatics/btt447 De Castro, 2006, ScanProsite: detection of PROSITE signature matches and ProRule-associated functional and structural residues in proteins, Nucleic Acids Res., 34, W362, 10.1093/nar/gkl124 SchuÈttelkopf, 2004, PRODRG: a tool for high-throughput crystallography of protein–ligand complexes, Acta Crystallogr. Sect. D: Biol. Crystallogr., 60, 1355, 10.1107/S0907444904011679 Wolber, 2006, Efficient overlay of small organic molecules using 3D pharmacophores, J. Comput. Aided Mol. Des., 20, 773, 10.1007/s10822-006-9078-7 Agarwal, 2014, In Silico Study to elucidate inhibitory effect of thiazides on plasmepsins: implications of new antimalarial drug design, Int. J. Pharm. Pharm. Sci., 6, 379 Macindoe, 2010, HexServer: an FFT-based protein docking server powered by graphics processors, Nucleic Acids Res., 38, 444, 10.1093/nar/gkq311 Van Dijk, 2009, 3D-DART: a DNA structure modelling server, Nucleic Acids Res., 37, W235, 10.1093/nar/gkp287 Wu, 1986, Human HSP70 promoter contains at least two distinct regulatory domains, Proc. Natl. Acad. Sci. U. S. A., 83, 629, 10.1073/pnas.83.3.629