References
- Boland, S., Bourin, A., Alen, J., Geraets, J., Schroeders, P., Castermans, K., … Defert, O. (2015). Design, synthesis, and biological evaluation of novel, highly active soft ROCK inhibitors. Journal of Medicinal Chemistry, 58(10), 4309–4324. doi:10.1021/acs.jmedchem.5b00308
- Chowdhury, S., Chen, Y. T., Fang, X., Grant, W., Pocas, J., Cameron, M. D., … Feng, Y. (2013). Amino acid derived quinazolines as Rock/PKA inhibitors. Bioorganic & Medicinal Chemistry Letters, 23(6), 1592–1599. doi:10.1016/j.bmcl.2013.01.109
- Dahal, B. K., Kosanovic, D., Pamarthi, P. K., Sydykov, A., Lai, Y.-J., Kast, R., … Schermuly, R. T. (2010). Therapeutic efficacy of azaindole-1 in experimental pulmonary hypertension. The European Respiratory Journal, 36(4), 808–818. doi:10.1183/09031936.00140309
- Dassault Systèmes BIOVIA, Discovery Studio Modeling Environment, Release 2017, San Diego: Dassault Systèmes, (2016).
- Feng, Y., LoGrasso, P. V., Defert, O., & Li, R. (2016). Rho Kinase (ROCK) inhibitors and their therapeutic potential. Journal of Medicinal Chemistry, 59(6), 2269–2300. doi:10.1021/acs.jmedchem.5b00683
- Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., … Fox, D. J. (2009). Gaussian 09, Revision E.01. Wallingford, CT: Gaussian, Inc.
- Fujisawa, K., Fujita, A., Ishizaki, T., Saito, Y., & Narumiya, S. (1996). Identification of the Rho-binding domain of p160ROCK, a Rho-associated coiled-coil containing protein kinase. Journal of Biological Chemistry, 271(38), 23022–23028.
- Gopalakrishnan, C., Jethi, S., Kalsi, N., & Purohit, R. (2016). Biophysical aspect of huntingtin protein during polyQ: An in silico insight. Cell Biochemistry and Biophysics, 74(2), 129–139. doi:10.1007/s12013-016-0728-7
- Gopalakrishnan, C., Kalsi, N., Jethi, S., & Purohit, R. (2015). Computational investigation of molecular mechanism and neuropathological implications in Huntington disease. Molecular and Cellular Biochemistry, 409(1-2), 1–11. doi:10.1007/s11010-015-2462-7
- Green, J., Cao, J., Bandarage, U. K., Gao, H., Court, J., Marhefka, C., … Rodems, S. (2015). Design, synthesis, and structure–activity relationships of pyridine-based rho kinase (ROCK) inhibitors. Journal of Medicinal Chemistry, 58(12), 5028–5037. doi:10.1021/acs.jmedchem.5b00424
- Hyun Lee, J., Zheng, Y., von Bornstadt, D., Wei, Y., Balcioglu, A., Daneshmand, A., … Ayata, C. (2014). Selective ROCK2 inhibition in focal cerebral ischemia. Annals of Clinical and Translational Neurology, 1(1), 2–14. doi:10.1002/acn3.19
- Ishizaki, T., Maekawa, M., Fujisawa, K., Okawa, K., Iwamatsu, A., Fujita, A. … Narumiya, S. (1996). The small GTP-binding protein Rho binds to and activates a 160 kDa Ser/Thr protein kinase homologous to myotonic dystrophy kinase. The EMBO Journal, 15(8), 1885–1893.
- Kumar, A., Rajendran, V., Sethumadhavan, R., & Purohit, R. (2014). Relationship between a point mutation S97C in CK1δ protein and its affect on ATP-binding affinity. Journal of Biomolecular Structure & Dynamics, 32(3), 394–405. doi:10.1080/07391102.2013.770373
- Lee, J., Cheng, X., Jo, S., MacKerell, A. D., Klauda, J. B., & Im, W. (2016). CHARMM-GUI input generator for NAMD, Gromacs, Amber, Openmm, and CHARMM/OpenMM simulations using the CHARMM36 Additive Force Field. Biophysical Journal, 110(3), 641a. doi:10.1016/j.bpj.2015.11.3431
- Leung, T., Chen, X. Q., Manser, E., & Lim, L. (1996). The p160 RhoA-binding kinase ROK alpha is a member of a kinase family and is involved in the reorganization of the cytoskeleton. Molecular and Cellular Biology, 16(10), 5313–5327.
- Matsubara, M., & Bissell, M. J. (2016). Inhibitors of Rho kinase (ROCK) signaling revert the malignant phenotype of breast cancer cells in 3D context. Oncotarget, 7(22), 31602–31622. doi:10.18632/oncotarget.9395
- Matsui, T., Amano, M., Yamamoto, T., Chihara, K., Nakafuku, M., Ito, M., …., Kaibuchi, K. (1996). Rho-associated kinase, a novel serine/threonine kinase, as a putative target for small GTP binding protein Rho. The EMBO Journal, 15(9), 2208–2216.
- Mohammadi, T., & Ghayeb, Y. (2018). Atomic insight into designed carbamate-based derivatives as acetylcholine esterase (AChE) inhibitors: A computational study by multiple molecular docking and molecular dynamics simulation. Journal of Biomolecular Structure & Dynamics, 36(1), 126–138. doi:10.1080/07391102.2016.1268977
- Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry, 30(16), 2785–2791. doi:10.1002/jcc.21256
- Mueller, B. K., Mack, H., & Teusch, N. (2005). Rho kinase, a promising drug target for neurological disorders. Nature Reviews Drug Discovery, 4(5), 387–398. doi:10.1038/nrd1719
- Noma, K., Oyama, N., & Liao, J. K. (2006). Physiological role of ROCKs in the cardiovascular system. AJP: Cell Physiology, 290(3), C661–C668. doi:10.1152/ajpcell.00459.2005
- Phillips, J. C., Braun, R., Wang, W., Gumbart, J., Tajkhorshid, E., Villa, E., … Schulten, K. (2005). Scalable molecular dynamics with NAMD. Journal of Computational Chemistry, 26(16), 1781–1802. doi:10.1002/jcc.20289
- Rajendran, V. (2016). Structural analysis of oncogenic mutation of isocitrate dehydrogenase 1. Molecular Biosystems, 12(7), 2276–2287. doi:10.1039/c6mb00182c
- Rajendran, V., Gopalakrishnan, C., & Purohit, R. (2016). Impact of point mutation P29S in RAC1 on tumorigenesis. Tumor Biology, 37(11), 15293–15304. doi:10.1007/s13277-016-5329-y
- Rajendran, V., Purohit, R., & Sethumadhavan, R. (2012). In silico investigation of molecular mechanism of laminopathy caused by a point mutation (R482W) in lamin A/C protein. Amino Acids, 43(2), 603–615. doi:10.1007/s00726-011-1108-7
- Rajendran, V., & Sethumadhavan, R. (2014). Drug resistance mechanism of PncA in Mycobacterium tuberculosis. Journal of Biomolecular Structure & Dynamics, 32(2), 209–221. doi:10.1080/07391102.2012.759885
- Shahraki, O., Zargari, F., Edraki, N., Khoshneviszadeh, M., Firuzi, O., & Miri, R. (2018). Molecular dynamics simulation and molecular docking studies of 1,4-Dihydropyridines as P-glycoprotein’s allosteric inhibitors. Journal of Biomolecular Structure & Dynamics, 36(1), 112–125. doi:10.1080/07391102.2016.1268976
- Thumkeo, D., Keel, J., Ishizaki, T., Hirose, M., Nonomura, K., Oshima, H., … Narumiya, S. (2003). Targeted disruption of the mouse rho-associated kinase 2 gene results in intrauterine growth retardation and fetal death. Molecular and Cellular Biology, 23(14), 5043–5055.
- Uehata, M., Ishizaki, T., Satoh, H., Ono, T., Kawahara, T., Morishita, T., … Narumiya, S. (1997). Calcium sensitization of smooth muscle mediated by a Rho-associated protein kinase in hypertension. Nature, 389(6654), 990–994. doi:10.1038/40187