Ethyl malonate amides: A diketo acid offspring fragment for HIV integrase inhibition

2011 ◽  
Vol 19 (16) ◽  
pp. 5000-5005 ◽  
Author(s):  
Katarzyna Serafin ◽  
Pawel Mazur ◽  
Andrzej Bak ◽  
Elodie Laine ◽  
Luba Tchertanov ◽  
...  
Keyword(s):  
Hiv Integrase ◽  
Ethyl Malonate

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

2020 ◽  
Author(s):  
Samuel C. Gill ◽  
David Mobley
Keyword(s):  
Monte Carlo ◽  
Ligand Binding ◽  
Binding Sites ◽  
Degrees Of Freedom ◽  
Dynamics Simulation ◽  
Hiv Integrase ◽  
Binding Modes ◽  
System A ◽  
Multiple Binding ◽  
Internal Degrees Of Freedom

<div>Sampling multiple binding modes of a ligand in a single molecular dynamics simulation is difficult. A given ligand may have many internal degrees of freedom, along with many different ways it might orient itself a binding site or across several binding sites, all of which might be separated by large energy barriers. We have developed a novel Monte Carlo move called Molecular Darting (MolDarting) to reversibly sample between predefined binding modes of a ligand. Here, we couple this with nonequilibrium candidate Monte Carlo (NCMC) to improve acceptance of moves.</div><div>We apply this technique to a simple dipeptide system, a ligand binding to T4 Lysozyme L99A, and ligand binding to HIV integrase in order to test this new method. We observe significant increases in acceptance compared to uniformly sampling the internal, and rotational/translational degrees of freedom in these systems.</div>

Novel Second Generation HIV Integrase Inhibitor-DOLUTEGRAVIR: An Emerging Weapon Against HIV

2017 ◽  
Vol 14 (3) ◽  
pp. 354-371 ◽  
Author(s):  
Vivek Jain ◽  
Diksha Gupta ◽  
Ashutosh Pareek ◽  
Yashumati Ratan
Keyword(s):  
Second Generation ◽  
Integrase Inhibitor ◽  
Hiv Integrase

Kinetic salt effects in the hydrolysis of ethyl malonate, methyl glutarate and ethyl adipate semiesters

1986 ◽  
Vol 51 (12) ◽  
pp. 2781-2785 ◽  
Author(s):  
M. Martín Herrera ◽  
J. J. Maraver Puig ◽  
F. Sánchez Burgos
Keyword(s):  
Salt Effect ◽  
Alkaline Media ◽  
Salt Effects ◽  
Coulombic Interaction ◽  
Hydroxide Ion ◽  
Ethyl Malonate ◽  
Hydrolysis Of

A study is made on the kinetic salt effect on the reaction of hydrolysis of several charged esters in alkaline media. The results are interpreted on the basis of the coulombic interaction, the salting in of hydroxide ion and a third component depending on size of the substrate.

scholarly journals No difference in HIV-1 integrase inhibitor resistance between CSF and blood compartments

2021 ◽  
Author(s):  
Basma Abdi ◽  
Mouna Chebbi ◽  
Marc Wirden ◽  
Elisa Teyssou ◽  
Sophie Sayon ◽  
...  
Keyword(s):  
Integrase Inhibitor ◽  
Routine Care ◽  
Biological Data ◽  
Recombinant Form ◽  
Hiv Integrase ◽  
Resistance Mutations ◽  
Clinical Routine ◽  
Inhibitor Resistance ◽  
Hiv 1

Abstract Background Little is known about HIV-1 integrase inhibitor resistance in the CNS. Objectives This study aimed to evaluate integrase inhibitor resistance in CSF, as a marker of the CNS, and compare it with the resistance in plasma. Methods HIV integrase was sequenced both in plasma and CSF for 59 HIV-1 patients. The clinical and biological data were collected from clinical routine care. Results Among the 59 HIV-1 patients, 32 (54.2%) were under antiretroviral (ARV) treatment. The median (IQR) HIV-1 RNA in the plasma of viraemic patients was 5.32 (3.85–5.80) and 3.59 (2.16–4.50) log10 copies/mL versus 4.79 (3.56–5.25) and 3.80 (2.68–4.33) log10 copies/mL in the CSF of ARV-naive and ARV-treated patients, respectively. The patients were mainly infected with non-B subtypes (72.2%) with the most prevalent recombinant form being CRF02_AG (42.4%). The HIV-1 integrase sequences from CSF presented resistance mutations for 9/27 (33.3%) and 8/32 (25.0%) for ARV-naive (L74I, n = 3; L74I/M, n = 1; T97A, n = 1; E157Q, n = 4) and ARV-treated (L74I, n = 6; L74M, n = 1; T97A, n = 1; N155H, n = 1) patients, respectively. Integrase inhibitor resistance mutations in CSF were similar to those in plasma, except for 1/59 patients. Conclusions This work shows similar integrase inhibitor resistance profiles in the CNS and plasma in a population of HIV-1 viraemic patients.

Régiosélectivité d'additions de nucléophiles sur des dialkoxycarbonyle quinoxalinotropones

1983 ◽  
Vol 61 (8) ◽  
pp. 1806-1812 ◽  
Author(s):  
Alain Turck ◽  
Roland Boutte ◽  
Guy Quéguiner
Keyword(s):  
Sodium Methoxide ◽  
Carbon Nucleophiles ◽  
Ethyl Malonate ◽  
Nitrogen Nucleophiles ◽  
Substituted Hydrazines

We have studied the regioselectivity of Michael type additions on tropones attached to quinoxalines, i.e. dialkoxycarbonyl quinoxalinotropones. We used carbon nucleophiles (ethyl malonate and malononitrile), oxygen nucleophiles (sodium methoxide), sulphur nucleophiles (methyl and benzyl mercaptans), and nitrogen nucleophiles (methyl and phenylhydrazine, aniline). We have shown that, in general, these reactions lead to 1,4-monoadditions or to bridged products arising from a bis-1,4-addition process. We have determined the structures of the complexes obtained by comparison to the work of Fohlisch etal. in the homoaromatic series. For the case of substituted hydrazines, we present some evidence on the rearrangement mechanisms proposed by these authors. [Journal translation]

Design, Synthesis and Anti-HIV Integrase Evaluation of 1,2,3- Triazol-4-yl-substituted 1,4-Dihydro-4-oxo-1,5-napthyridine- 3-carboxylic Acids

2009 ◽  
Vol 27 (5) ◽  
pp. 953-962 ◽  
Author(s):  
Jia ZENG ◽  
Xiuhua LÜ ◽  
Chengchu ZENG ◽  
Liming HU ◽  
Rugang ZHONG
Keyword(s):  
Carboxylic Acids ◽  
Hiv Integrase ◽  
Design Synthesis ◽  
Anti Hiv
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