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1.
Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.
J Comput Aided Mol Des;
33(11): 965-971, 2019 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-31745705
2.
Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.
J Comput Aided Mol Des;
33(6): 605-611, 2019 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-31087228
3.
The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations.
J Comput Aided Mol Des;
33(10): 913-926, 2019 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-31686367
4.
Differentiating phosphates by an Mg(2+) complex of the conjugate of calix[4]arene via the formation of ternary species and causing changes in the aggregation: spectroscopy, microscopy, and computational modeling.
Anal Chem;
87(18): 9344-51, 2015 Sep 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-26301897
5.
Phenylene-diimine-capped conjugate of lower rim 1,3-calix[4]arene as molecular receptor for Mg2+ via arm conformational changes followed by aggregation and mimicking the species by molecular mechanics.
J Org Chem;
79(12): 5763-70, 2014 Jun 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-24874120
6.
Quinoline driven fluorescence turn on 1,3-bis-calix[4]arene conjugate-based receptor to discriminate Fe3+ from Fe2+.
Anal Chem;
85(7): 3707-14, 2013 Apr 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-23441956
7.
Triazole-linked anthracenyl-appended calix[4]arene conjugate as receptor for Co(II): synthesis, spectroscopy, microscopy, and computational studies.
J Org Chem;
78(8): 3570-6, 2013 Apr 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-23506332
8.
Lower rim 1,3-di{4-antipyrine}amide conjugate of calix[4]arene: synthesis, characterization, and selective recognition of Hg2+ and its sensitivity toward pyrimidine bases.
J Org Chem;
77(3): 1406-13, 2012 Feb 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-22263565
9.
Imino-phenolic-pyridyl conjugates of calix[4]arene (L1 and L2) as primary fluorescence switch-on sensors for Zn2+ in solution and in HeLa cells and the recognition of pyrophosphate and ATP by [ZnL2].
Inorg Chem;
51(9): 4994-5005, 2012 May 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-22519733
10.
Triazole-linked-thiophene conjugate of calix[4]arene: its selective recognition of Zn2+ and as biomimetic model in supporting the events of the metal detoxification and oxidative stress involving metallothionein.
J Org Chem;
76(24): 10039-49, 2011 Dec 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-22053726
11.
Recognition of polycyclic aromatic hydrocarbons and their derivatives by the 1,3-dinaphthalimide conjugate of calix[4]arene: emission, absorption, crystal structures, and computational studies.
J Org Chem;
76(6): 1742-50, 2011 Mar 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-21314094
12.
To Pass or Not To Pass: Predicting the Blood-Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory.
ACS Omega;
4(16): 16774-16780, 2019 Oct 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-31646222
13.
Selective recognition of cysteine in its free and protein-bound states by the Zn2+ complex of a triazole-based calix[4]arene conjugate.
Chemistry;
17(50): 13999-4003, 2011 Dec 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-22084051
14.
A zinc-sensing glucose-based naphthyl imino conjugate as a detecting agent for inorganic and organic phosphates, including DNA.
Chemistry;
17(29): 8044-7, 2011 Jul 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-21647992
15.
Interaction of a dinuclear fluorescent Cd(II) complex of calix[4]arene conjugate with phosphates and its applicability in cell imaging.
Dalton Trans;
44(3): 1130-41, 2015 Jan 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-25412362
16.
Versatile, Reversible, and Reusable Gel of a Monocholesteryl Conjugated Calix[4]arene as Functional Material to Store and Release Dyes and Drugs Including Doxorubicin, Curcumin, and Tocopherol.
ACS Appl Mater Interfaces;
7(21): 11555-66, 2015 Jun 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-25946024
17.
Pyrenyl-imino-C2-glucosyl conjugate: synthesis, characterization, and ratiometric and reversible OFF-ON receptor for Hg(2+).
Carbohydr Res;
399: 64-9, 2014 Nov 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-25318902
18.
Fluorescence and piezoresistive cantilever sensing of trinitrotoluene by an upper-rim tetrabenzimidazole conjugate of calix[4]arene and delineation of the features of the complex by molecular dynamics.
ACS Appl Mater Interfaces;
5(24): 13448-56, 2013 Dec 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-24320549
19.
Triazole linked picolylimine conjugate of calix[6]arene as a sequential sensor for La3+ followed by F-.
Org Lett;
14(12): 2968-71, 2012 Jun 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-22676137
20.
Ratiometric fluorescence off-on-off sensor for Cu2+ in aqueous buffer by a lower rim triazole linked benzimidazole conjugate of calix[4]arene.
Dalton Trans;
41(35): 10652-60, 2012 Sep 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-22836215
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