Caballero J - Search Results

1

The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting Enzyme.

Sharma RK, Espinoza-Moraga M, Poblete H, Douglas RG, Sturrock ED, Caballero J, Chibale K. Sharma RK, et al. Among authors: caballero j. J Chem Inf Model. 2016 Dec 27;56(12):2486-2494. doi: 10.1021/acs.jcim.6b00524. Epub 2016 Dec 13. J Chem Inf Model. 2016. PMID: 27959521

2

Insights into the structural basis of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors: prediction of the binding modes and potency of the inhibitors by docking and ONIOM calculations.

Alzate-Morales JH, Caballero J, Vergara Jague A, González Nilo FD. Alzate-Morales JH, et al. Among authors: caballero j. J Chem Inf Model. 2009 Apr;49(4):886-99. doi: 10.1021/ci8004034. J Chem Inf Model. 2009. PMID: 19323453

3

Computational study of the interactions between guanine derivatives and cyclin-dependent kinase 2 (CDK2) by CoMFA and QM/MM.

Alzate-Morales J, Caballero J. Alzate-Morales J, et al. Among authors: caballero j. J Chem Inf Model. 2010 Jan;50(1):110-22. doi: 10.1021/ci900302z. J Chem Inf Model. 2010. PMID: 20030297

4

Computational study on the interaction of N1 substituted pyrazole derivatives with B-raf kinase: an unusual water wire hydrogen-bond network and novel interactions at the entrance of the active site.

Alzate-Morales JH, Vergara-Jaque A, Caballero J. Alzate-Morales JH, et al. Among authors: caballero j. J Chem Inf Model. 2010 Jun 28;50(6):1101-12. doi: 10.1021/ci100049h. J Chem Inf Model. 2010. PMID: 20524689

5

Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diastereomer compounds.

Caballero J, Alzate-Morales JH, Vergara-Jaque A. Caballero J, et al. J Chem Inf Model. 2011 Nov 28;51(11):2920-31. doi: 10.1021/ci200306w. Epub 2011 Oct 31. J Chem Inf Model. 2011. PMID: 22011048

6

1-Benzyl-1,2,3,4-tetrahydro-β-carboline as channel blocker of N-methyl-D-aspartate receptors.

Espinoza-Moraga M, Caballero J, Gaube F, Winckler T, Santos LS. Espinoza-Moraga M, et al. Among authors: caballero j. Chem Biol Drug Des. 2012 Apr;79(4):594-9. doi: 10.1111/j.1747-0285.2012.01317.x. Epub 2012 Feb 1. Chem Biol Drug Des. 2012. PMID: 22226015

7

Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations.

Caballero J, Poblete H, Navarro C, Alzate-Morales JH. Caballero J, et al. J Mol Graph Model. 2013 Feb;39:71-8. doi: 10.1016/j.jmgm.2012.11.003. Epub 2012 Nov 19. J Mol Graph Model. 2013. PMID: 23220284

8

In silico comparison of antimycobacterial natural products with known antituberculosis drugs.

Espinoza-Moraga M, Njuguna NM, Mugumbate G, Caballero J, Chibale K. Espinoza-Moraga M, et al. Among authors: caballero j. J Chem Inf Model. 2013 Mar 25;53(3):649-60. doi: 10.1021/ci300467b. Epub 2013 Feb 22. J Chem Inf Model. 2013. PMID: 23410241

9

Study of the affinity between the protein kinase PKA and peptide substrates derived from kemptide using molecular dynamics simulations and MM/GBSA.

Mena-Ulecia K, Vergara-Jaque A, Poblete H, Tiznado W, Caballero J. Mena-Ulecia K, et al. Among authors: caballero j. PLoS One. 2014 Oct 2;9(10):e109639. doi: 10.1371/journal.pone.0109639. eCollection 2014. PLoS One. 2014. PMID: 25275314 Free PMC article.

10

Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.

Mena-Ulecia K, Gonzalez-Norambuena F, Vergara-Jaque A, Poblete H, Tiznado W, Caballero J. Mena-Ulecia K, et al. Among authors: caballero j. J Comput Chem. 2018 Jun 15;39(16):986-992. doi: 10.1002/jcc.25176. Epub 2018 Feb 5. J Comput Chem. 2018. PMID: 29399821

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