Ab initio molecular simulations for proposing potent inhibitors to butyrylcholinesterases

Phelan, 1990, Axon guidance in muscleless chick wings: the role of muscle cells in motoneuronal pathway selection and muscle nerve formation, J. Neurosci., 10, 2699, 10.1523/JNEUROSCI.10-08-02699.1990 Bischoff, 1986, Rapid adhesion of nerve cells to muscle fibers from adult rats is mediated by a sialic acid-binding receptor, J. Cell Biol., 102, 2273, 10.1083/jcb.102.6.2273 Arora, 2003, Inter-communications between median and musculocutaneous nerves with dual innervation of brachialis muscle – a case report, J. Anat. Soc. India, 52, 66 Shelley, 2008, Acetylcholinesterase expression in muscle is specifically controlled by a promoter-selective enhance some in the first intron, J. Neurosci., 28, 2459, 10.1523/JNEUROSCI.4600-07.2008 Dudai, 1973, Molecular structures of acetylcholinesterase from electric organ tissue of the electric eel, Proc. Natl. Acad. Sci. U. S. A., 70, 2473, 10.1073/pnas.70.9.2473 Lin, 2003, Structure-reactivity relationships as probes to acetylcholinesterase inhibition mechanisms by aryl carbamates, J. Chin. Chem. Soc., 50, 1259, 10.1002/jccs.200300181 Çokuğraş, 2003, Butyrylcholinesterase: structure and physiological importance, Turk. J. Biochem., 28, 54 Joachim, 2007, Excessive hippocampal acetylcholine levels in acetylcholinesterase-deficient mice are moderated by butyrylcholinesterase activity, J. Neurochem., 100, 1421, 10.1111/j.1471-4159.2006.04347.x Khan, 2013, Putative molecular interactions involving naturally occurring steroidal alkaloids from sarcococca hookeriana against acetyl- and butyryl-cholinesterase, Curr. Bioinform., 8, 416, 10.2174/1574893611308040004 Davis, 1995, Tacrine, Lancet, 345, 625, 10.1016/S0140-6736(95)90526-X Jann, 2000, Rivastigmine, a new-generation cholinesterase inhibitor for the treatment of Alzheimer's disease, Pharmacotherapy, 20, 1, 10.1592/phco.20.1.1.34664 Okada, 2014, Ab initio fragment molecular orbital calculations on specific interactions between acetylcholinesterase and its carbamate inhibitors, Curr. Top. Med. Chem. Kovářová, 2011, Kinetics of in vitro inhibition of acetylcholinesterase by nineteen new carbamates, Curr. Enzyme Inhib., 7, 236, 10.2174/157340811799860560 Bennion, 2013, Modeling the binding of CWAs to AChE and BuChE, Mil. Med. Sci. Lett., 82, 1, 10.31482/mmsl.2013.015 Frisch, 2003 Wang, 2006, Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study, J. Phys. Chem. B, 110, 7567, 10.1021/jp060370v Nicolet, 2003, Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products, J. Biol. Chem., 278, 41141, 10.1074/jbc.M210241200 Morris, 2009, Autodock4 and AutodockTools4: automated docking with selective receptor flexibility, J. Comp. Chem., 16, 2785, 10.1002/jcc.21256 Morris, 2013, Automated docking with protein flexibility in the design of femtomolar “click chemistry” inhibitors of acetylcholinesterase, J. Chem. Inf. Model., 53, 898, 10.1021/ci300545a Besler, 1990, Atomic charges derived from semiempirical methods, J. Comput. Chem., 11, 431, 10.1002/jcc.540110404 Case, 2012 Cornell, 1995, A second generation force field for the simulation of proteins, nucleic acids, and organic molecules, J. Am. Chem. Soc., 117, 5179, 10.1021/ja00124a002 William, 1983, Comparison of simple potential functions for simulating liquid water, J. Chem. Phys., 79, 926, 10.1063/1.445869 Mochizuki, 2008, Large scale FMO-MP2 calculations on a massively parallel-vector computer, Chem. Phys. Lett., 457, 396, 10.1016/j.cplett.2008.03.090 Fedorov, 2007, Extending the power of quantum chemistry to large systems with the fragment molecular orbital method, J. Phys. Chem. A, 111, 6904, 10.1021/jp0716740 Kitaura, 1999, Fragment molecular orbital method: an approximate computational method for large molecules, Chem. Phys. Lett., 313, 701, 10.1016/S0009-2614(99)00874-X Kitaura, 1999, Pair interaction molecular orbital method: an approximate computational method for molecular interactions, Chem. Phys. Lett., 312, 319, 10.1016/S0009-2614(99)00937-9 Nakano, 2000, Fragment molecular orbital method: application to polypeptides, Chem. Phys. Lett., 318, 614, 10.1016/S0009-2614(00)00070-1 Nakano, 2002, Fragment molecular orbital method: use of approximate electrostatic potential, Chem. Phys. Lett., 351, 475, 10.1016/S0009-2614(01)01416-6 Kitaura, 2001, Fragment molecular orbital method: analytical energy gradients, Chem. Phys. Lett., 336, 163, 10.1016/S0009-2614(01)00099-9 Ito, 2008, Ab initio fragment molecular orbital study of molecular interactions in liganded retinoid X receptor: specification of residues associated with ligand inducible information transmission, J. Phys. Chem. B, 112, 12081, 10.1021/jp803369x Mochizuki, 2008, Large scale FMO-MP2 calculations on a massively parallel vector computer, Chem. Phys. Lett., 457, 396, 10.1016/j.cplett.2008.03.090 Fedorov, 2012, Exploring chemistry with the fragment molecular orbital method, Phys. Chem. Chem. Phys., 14, 7562, 10.1039/c2cp23784a Fukuzawa, 2007, Applications of the fragment molecular orbital method for bio-macromolecules, J. Comput. Chem., 6, 185, 10.2477/jccj.6.185