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1

Tautomers of styrylquinoline derivatives containing a methoxy substituent: Computation of their population in aqueous solution and their interaction with RSV integrase catalytic core.

100%

Ouali M., Laboulais C., Leh H., Gill D., Xhuvani E., Zouhiri F., Desmaële D., d'Angelo J., Auclair C., Mouscadet J.-F., Bret M. L.

Acta Biochimica Polonica

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2000

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vol. 47

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issue 1

11-22

EN

8-Hydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-quinoline carboxylic acid and 8-hydroxy-2-[2-(3-methoxy-4-hydroxyphenyl)ethenyl]-7-quinoline carboxylic acid inhibit the processing and strand transfer reactions catalyzed by HIV-1 integrase with an IC50 of 2 μM. Some of their spectral properties are briefly reported. Their fluorescence is so weak that it is of no use in an experimental determination of the binding to the protein and we resorted to computer simulation. Both styrylquinoline derivatives, in their monoanionic form, have several dozens of tautomers and each of these forms has four planar rotamers. In this work computer simulations have been performed to determine which tautomer is the most abundant in aqueous solution and which binds to the Rous sarcoma virus (RSV) integrase catalytic core. As the substituents on the quinoline moiety are the same as on salicylic acid, the energies of hydroxy benzoic acid tautomers were also computed both in vacuo and embedded in a continuous medium which had the dielectric constant of bulk water, using the recent CPCM technique. The CPCM method was then applied to the two integrase inhibitors to estimate the tautomer population in water. The binding site of the compounds on the RSV integrase catalytic core was determined through a docking protocol, consisting of coupling a grid search method with full energy minimization. The designed method is a way leading to identification of potent integrase inhibitors using in silico experiments.

2

Computational design of novel cyclic urea as HIV-1 protease inhibitor

88%

Vijjulatha M., Kanth S.

Open Chemistry

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2007

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vol. 5

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issue 4

1064-1072

EN

A series of novel cyclic urea molecules 5,6-dihydroxy-1,3-diazepane-2,4,7-trione as HIV-1 protease inhibitors were designed using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking studies, calculating their ADME (Absorption, Distribution, Metabolism, and Excretion) properties and protein ligand interaction energy. These novel molecules were designed by substituting the P 1/P′ 1 positions (4th and 7th position of 1, 3-diazepan-2-one) with double bonded oxygens. This reduces the molecular weight and increases the bioavailability, indicating better ADME properties. The docking studies showed good binding affinity towards HIV-1 protease. The biological activity of these inhibitors were predicted by a model equation generated by the regression analysis between biological activity (log 1/K i ) of known inhibitors and their protein ligand interaction energy. The synthetic studies are in progress. [...]

3

Assessment of the free binding energy of 1,25-dihydroxyvitamin D3 and its analogs with the human VDR receptor model

75%

Kamel K., Kolinski A.

Acta Biochimica Polonica

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2012

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vol. 59

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issue 4

653-660

EN

1,25-dihydroxyvitamin D3 has quite significant anticancer properties, but its strong calcemic effect in principle excludes it as a potential anticancer drug. Currently, a lot of effort is being devoted to develop potent anticancer analogs of 1,25-dihydroxyvitamin D3 that would not induce hypercalcemia during therapy. In this work, the free binding energy of the VDR receptor with 1,25-dihydroxyvitamin D3 and its three potent analogs (EB 1089, KH 1060 and RO 25-9022) is calculated and compared with each other. With this approach, we could estimate the relative binding affinity of the most potent analog, RO 25-9022, and also revealed a quite distinct mechanism of its interaction with VDR.

4

Novel Aminoketooxime Ligand and Its Cu(II) and Mn(II) Complexes: Synthesis, Characterization and Molecular Docking Studies

75%

Gorgulu G., Cicek M., Dede B.

Acta Physica Polonica A

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2018

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vol. 133

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issue 2

250-255

EN

A novel ligand, N,N"-(4-methyl-1,2-phenylene)bis(2-(biphenyl-4-yl)-N'-hydroxy-2-oxoacetimidamide) (H₂L) with its Cu(II) and Mn(II) complexes were synthesized in this study. All compounds synthesized were also characterized by ¹H- and ¹³C-NMR, the Fourier transform infrared, elemental analysis, inductively coupled plasma optical emission spectrometry, molar conductivity, magnetic susceptibility measurements and thermogravimetric analysis. Vascular endothelial growth factor-2 (VEGFR-2) and cyclooxygenase-2 (COX-2) inhibition is often used as a parameter for being a potent anticancer agent in docking studies. For this purpose, synthesized and characterized ligand was investigated by molecular docking study to test its inhibitory effect against angiogenic factors VEGFR-2 and COX-2.

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2 Acta Biochimica Polonica

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1 Bret M. L.

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1 Dede B.

1 Desmaële D.

1 Gill D.

1 Gorgulu G.

1 Kamel K.

1 Kanth S.

1 Kolinski A.

1 Laboulais C.

1 Leh H.

1 Mouscadet J.-F.

1 Ouali M.

1 Vijjulatha M.

1 Xhuvani E.

1 Zouhiri F.

1 d'Angelo J.

Tautomers of styrylquinoline derivatives containing a methoxy substituent: Computation of their population in aqueous solution and their interaction with RSV integrase catalytic core.

Computational design of novel cyclic urea as HIV-1 protease inhibitor

Assessment of the free binding energy of 1,25-dihydroxyvitamin D3 and its analogs with the human VDR receptor model

Novel Aminoketooxime Ligand and Its Cu(II) and Mn(II) Complexes: Synthesis, Characterization and Molecular Docking Studies