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Items: 1 to 20 of 111

1.

Considerations for Docking of Selective Angiotensin-Converting Enzyme Inhibitors.

Caballero J.

Molecules. 2020 Jan 11;25(2). pii: E295. doi: 10.3390/molecules25020295. Review.

2.

LigRMSD: A web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking.

Velázquez-Libera JL, Durán-Verdugo F, Valdés-Jiménez A, Núñez-Vivanco G, Caballero J.

Bioinformatics. 2020 Jan 11. pii: btaa018. doi: 10.1093/bioinformatics/btaa018. [Epub ahead of print]

PMID:
31926012
3.

Transforming non-selective angiotensin-converting enzymes inhibitors in C- and N-domain selective inhibitors by using computational tools.

Alfaro S, Navarro-Retamal C, Caballero J.

Mini Rev Med Chem. 2019 Dec 23. doi: 10.2174/1389557520666191224113830. [Epub ahead of print]

PMID:
31889494
4.

Identification of Mycobacterium tuberculosis CtpF as a target for designing new antituberculous compounds.

Santos P, Lopez-Vallejo F, Ramírez D, Caballero J, Mata Espinosa D, Hernández-Pando R, Soto CY.

Bioorg Med Chem. 2020 Feb 1;28(3):115256. doi: 10.1016/j.bmc.2019.115256. Epub 2019 Dec 9.

PMID:
31879181
5.

Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies.

Velázquez-Libera JL, Murillo-López JA, F de la Torre A, Caballero J.

Int J Mol Sci. 2019 Dec 5;20(24). pii: E6133. doi: 10.3390/ijms20246133.

6.

New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative.

Rossino G, Orellana I, Caballero J, Schepmann D, Wünsch B, Rui M, Rossi D, González-Avendaño M, Collina S, Vergara-Jaque A.

J Chem Inf Model. 2020 Feb 24;60(2):756-765. doi: 10.1021/acs.jcim.9b00649. Epub 2019 Dec 20.

PMID:
31809025
7.

BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations.

González-Alemán R, Hernández-Castillo D, Rodríguez-Serradet A, Caballero J, Hernández-Rodríguez EW, Montero-Cabrera L.

J Chem Inf Model. 2020 Feb 24;60(2):444-448. doi: 10.1021/acs.jcim.9b00828. Epub 2019 Nov 6.

PMID:
31651166
8.

Quality Threshold Clustering of Molecular Dynamics: A Word of Caution.

González-Alemán R, Hernández-Castillo D, Caballero J, Montero-Cabrera LA.

J Chem Inf Model. 2020 Feb 24;60(2):467-472. doi: 10.1021/acs.jcim.9b00558. Epub 2019 Sep 27.

PMID:
31532987
9.

Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study.

Recabarren R, Osorio EH, Caballero J, Tuñón I, Alzate-Morales JH.

PLoS One. 2019 Sep 4;14(9):e0215793. doi: 10.1371/journal.pone.0215793. eCollection 2019.

10.

Omega hydroxylated JA-Ile is an endogenous bioactive jasmonate that signals through the canonical jasmonate signaling pathway.

Jimenez-Aleman GH, Almeida-Trapp M, Fernández-Barbero G, Gimenez-Ibanez S, Reichelt M, Vadassery J, Mithöfer A, Caballero J, Boland W, Solano R.

Biochim Biophys Acta Mol Cell Biol Lipids. 2019 Dec;1864(12):158520. doi: 10.1016/j.bbalip.2019.158520. Epub 2019 Aug 29.

PMID:
31473347
11.

Discovery of Novel TASK-3 Channel Blockers Using a Pharmacophore-Based Virtual Screening.

Ramírez D, Concha G, Arévalo B, Prent-Peñaloza L, Zúñiga L, Kiper AK, Rinné S, Reyes-Parada M, Decher N, González W, Caballero J.

Int J Mol Sci. 2019 Aug 17;20(16). pii: E4014. doi: 10.3390/ijms20164014.

12.

Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33.

Velázquez-Libera JL, Rossino G, Navarro-Retamal C, Collina S, Caballero J.

Front Chem. 2019 Jul 11;7:496. doi: 10.3389/fchem.2019.00496. eCollection 2019.

13.

Chalcone derivatives as non-canonical ligands of TRPV1.

Benso B, Bustos D, Zarraga MO, Gonzalez W, Caballero J, Brauchi S.

Int J Biochem Cell Biol. 2019 Jul;112:18-23. doi: 10.1016/j.biocel.2019.04.010. Epub 2019 Apr 23.

PMID:
31026506
14.

Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations.

Murillo-López J, Zinovjev K, Pereira H, Caniuguir A, Garratt R, Babul J, Recabarren R, Alzate-Morales J, Caballero J, Tuñón I, Cabrera R.

Chem Sci. 2019 Jan 28;10(10):2882-2892. doi: 10.1039/c9sc00094a. eCollection 2019 Mar 14.

15.

Microbiome networks and change-point analysis reveal key community changes associated with cystic fibrosis pulmonary exacerbations.

Layeghifard M, Li H, Wang PW, Donaldson SL, Coburn B, Clark ST, Caballero JD, Zhang Y, Tullis DE, Yau YCW, Waters V, Hwang DM, Guttman DS.

NPJ Biofilms Microbiomes. 2019 Jan 21;5:4. doi: 10.1038/s41522-018-0077-y. eCollection 2019.

16.

Synthesis of diN-Substituted Glycyl-Phenylalanine Derivatives by Using Ugi Four Component Reaction and Their Potential as Acetylcholinesterase Inhibitors.

Prent-Peñaloza L, de la Torre AF, Velázquez-Libera JL, Gutiérrez M, Caballero J.

Molecules. 2019 Jan 6;24(1). pii: E189. doi: 10.3390/molecules24010189.

17.

Continental and Antarctic Lichens: isolation, identification and molecular modeling of the depside tenuiorin from the Antarctic lichen Umbilicaria antarctica as tau protein inhibitor.

Salgado F, Caballero J, Vargas R, Cornejo A, Areche C.

Nat Prod Res. 2020 Mar;34(5):646-650. doi: 10.1080/14786419.2018.1492576. Epub 2018 Nov 2.

PMID:
30388894
18.

Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors.

Caballero J, Morales-Bayuelo A, Navarro-Retamal C.

J Comput Aided Mol Des. 2018 Dec;32(12):1315-1336. doi: 10.1007/s10822-018-0173-3. Epub 2018 Oct 26.

PMID:
30367309
19.

Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies.

Velázquez-Libera JL, Navarro-Retamal C, Caballero J.

Int J Mol Sci. 2018 Sep 28;19(10). pii: E2956. doi: 10.3390/ijms19102956.

20.

Folding and Lipid Composition Determine Membrane Interaction of the Disordered Protein COR15A.

Navarro-Retamal C, Bremer A, Ingólfsson HI, Alzate-Morales J, Caballero J, Thalhammer A, González W, Hincha DK.

Biophys J. 2018 Sep 18;115(6):968-980. doi: 10.1016/j.bpj.2018.08.014. Epub 2018 Aug 18.

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