Page 118 - IMO-2-2

Innovative Medicines & Omics Modeling Aurora-B kinase inhibitors

24. Anand SAA, Loganathan C, Thomas NS, Saravanan K, Experimental and computational approaches to estimate
Alphonsa AT, Kabilan S. Synthesis, structure prediction, solubility and permeability in drug discovery and
pharmacokinetic properties, molecular docking and development settings. Adv Drug Deliv Rev. 2001;46(1-3):
antitumor activities of some novel thiazinone derivative. 3-26.
New J Chem. 2015;39(9):7120-7129.
doi: 10.1016/s0169-409x(00)00129-0
doi: 10.1039/C5NJ01369K
38. Schrödinger. QikProp, Version 3.5. New York: LLC; 2014.
25. Schrödinger. Phase, Version 3.4. New York: LLC; 2014.
39. Friesner RA, Banks JL, Murphy RB, et al. Glide: A new
26. Schrödinger. Maestro, Version 9.3. New York: LLC; 2014. approach for rapid, accurate docking and scoring. 1.
Method and assessment of docking accuracy. J Med Chem.
27. Elkins JM, Santaguida S, Musacchio A, Knapp S. Crystal
structure of human aurora-B in complex with incenp and 2004;47(7):1739-1749.
VX-680. J Med Chem. 2012;55(17):7841-7848. doi: 10.1021/jm0306430
doi: 10.1021/jm3008954 40. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW,
Klein ML. Comparison of simple potential functions for
28. Schrödinger. Protein Preparation Wizard; Epik, Version 2.3;
Impact, Version 5.7. New York: LLC; 2014. simulating liquid water. J Chem Phys. 1983;79:926-935.
doi: 10.1063/1.445869
29. Jorgensen WL, Maxwell DS, Tirado-Rives J. Development
and testing of the OPLS all-atom force field on 41. Hoover WG. Canonical dynamics: Equilibrium phase-space
conformational energetics and properties of organic liquids. distributions. Phys Rev A Gen Phys. 1985;31(3):1695-1697.
J Am Chem Soc. 1996;118(45):11225-11236.
doi: 10.1103/physreva.31.1695
doi: 10.1021/ja9621760
42. Martyna GJ, Tobias DJ, Klein ML. Constant pressure molecular
30. Schrödinger. Glide, Version 5.8. New York: LLC; 2014. dynamics algorithms. J Chem Phys. 1994;101:4177-4189.
31. Schrödinger. Desmond Molecular Dynamics System, doi: 10.1063/1.467468
2014, D.E. Shaw Research, Version 3.1, Maestro-Desmond 43. Essmann U, Perera L, Berkowitz ML, Darden T, Lee H,
Interoperability Tools, Version 3.1. New York: LLC; 2014.
Pedersen LG. A smooth particle mesh Ewald method.
32. Schrödinger. LigPrep, Version 2.5. New York: LLC; 2014. J Chem Phys. 1995;103:8577-8859.
33. Saravanan K, Elancheran R, Divakar S, et al. Design, doi: 10.1063/1.470117
synthesis and biological evaluation of 2-(4-phenylthiazol- 44. Athavan SAA, Loganathan C, Saravanan K, Kabilan S.
2-yl) isoindoline-1,3-dione derivatives as anti-prostate Comparison of molecular docking and molecular dynamics
cancer agents. Bioorg Med Chem Lett. 2017;27(5):1199-1204.
simulations of 1,3-thiazin-4-one with MDM2 protein. Int
doi: 10.1016/j.bmcl.2017.01.065 Lett Chem Phys Astron. 2015;60:161-167.
34. Tropsha A, Gramatica P, Gombar VK. The importance doi: 10.56431/p-m93n64
of being earnest: Validation is the absolute essential for 45. Tropsha A. Best practices for QSAR model development,
successful application and interpretation of QSPR models. validation, and exploitation. Mol Inform. 2010;29(6-7):
Mol Inform. 2003;22(1):69-77.
476-488.
doi: 10.1002/qsar.200390007
doi: 10.1002/minf.201000061
35. Gramatica P. Principles of QSAR models validation: Internal 46. Lian S, Du Z, Chen Q, et al. From lab to clinic: The discovery
and external. Mol Inform. 2007;26(5):694-701.
and optimization journey of PI3K inhibitors. Eur J Med
doi: 10.1002/qsar.200610151 Chem. 2024;277:116786.
36. Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. doi: 10.1016/j.ejmech.2024.116786
Experimental and computational approaches to estimate 47. Ashraf S, Ranaghan KE, Woods CJ, Mulholland AJ, Ul-Haq Z.
solubility and permeability in drug discovery and Exploration of the structural requirements of Aurora Kinase
development settings. Adv Drug Deliv Rev. 1997;23(1-3):3-25.
B inhibitors by a combined QSAR, modelling and molecular
doi: 10.1016/S0169-409X(96)00423-1 simulation approach. Sci Rep. 2021;11:18707.
37. Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. doi: 10.1038/s41598-021-97368-3

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