Barril X - Search Results

1

3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates.

Dvir H, Wong DM, Harel M, Barril X, Orozco M, Luque FJ, Muñoz-Torrero D, Camps P, Rosenberry TL, Silman I, Sussman JL. Dvir H, et al. Among authors: barril x. Biochemistry. 2002 Mar 5;41(9):2970-81. doi: 10.1021/bi011652i. Biochemistry. 2002. PMID: 11863435

2

Synthesis, in vitro pharmacology, and molecular modeling of very potent tacrine-huperzine A hybrids as acetylcholinesterase inhibitors of potential interest for the treatment of Alzheimer's disease.

Camps P, El Achab R, Görbig DM, Morral J, Muñoz-Torrero D, Badia A, Eladi Baños J, Vivas NM, Barril X, Orozco M, Luque FJ. Camps P, et al. Among authors: barril x. J Med Chem. 1999 Aug 26;42(17):3227-42. doi: 10.1021/jm980620z. J Med Chem. 1999. PMID: 10464010

3

Predicting relative binding free energies of tacrine-huperzine A hybrids as inhibitors of acetylcholinesterase.

Barril X, Orozco M, Luque FJ. Barril X, et al. J Med Chem. 1999 Dec 16;42(25):5110-9. doi: 10.1021/jm990371u. J Med Chem. 1999. PMID: 10602696

4

Towards improved acetylcholinesterase inhibitors: a structural and computational approach.

Barril X, Orozco M, Luque FJ. Barril X, et al. Mini Rev Med Chem. 2001 Sep;1(3):255-66. doi: 10.2174/1389557013406828. Mini Rev Med Chem. 2001. PMID: 12369972 Review.

5

New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease.

Camps P, El Achab R, Morral J, Muñoz-Torrero D, Badia A, Baños JE, Vivas NM, Barril X, Orozco M, Luque FJ. Camps P, et al. Among authors: barril x. J Med Chem. 2000 Nov 30;43(24):4657-66. doi: 10.1021/jm000980y. J Med Chem. 2000. PMID: 11101357

6

Synthesis, in vitro pharmacology, and molecular modeling of syn-huprines as acetylcholinesterase inhibitors.

Camps P, Gómez E, Muñoz-Torrero D, Badia A, Vivas NM, Barril X, Orozco M, Luque FJ. Camps P, et al. Among authors: barril x. J Med Chem. 2001 Dec 20;44(26):4733-6. doi: 10.1021/jm010949b. J Med Chem. 2001. PMID: 11741490

7

Rational design of reversible acetylcholinesterase inhibitors.

Barril X, Kalko SG, Orozco M, Luque FJ. Barril X, et al. Mini Rev Med Chem. 2002 Feb;2(1):27-36. doi: 10.2174/1389557023406494. Mini Rev Med Chem. 2002. PMID: 12369955 Review.

8

Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.

Gelpí JL, Kalko SG, Barril X, Cirera J, de La Cruz X, Luque FJ, Orozco M. Gelpí JL, et al. Among authors: barril x. Proteins. 2001 Dec 1;45(4):428-37. doi: 10.1002/prot.1159. Proteins. 2001. PMID: 11746690

9

Binding site detection and druggability index from first principles.

Seco J, Luque FJ, Barril X. Seco J, et al. Among authors: barril x. J Med Chem. 2009 Apr 23;52(8):2363-71. doi: 10.1021/jm801385d. J Med Chem. 2009. PMID: 19296650

10

Molecular simulation methods in drug discovery: a prospective outlook.

Barril X, Luque FJ. Barril X, et al. J Comput Aided Mol Des. 2012 Jan;26(1):81-6. doi: 10.1007/s10822-011-9506-1. Epub 2011 Dec 8. J Comput Aided Mol Des. 2012. PMID: 22160626

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