Exploring the antimalarial potential of the methoxy-thiazinoquinone scaffold: Identification of a new lead candidate (54 views)
Bioorg Chem (ISSN: 0045-2068linking), 2019 Apr; 85: 240-252.
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Paper type: Journal Article , Research Support, Non-U. S. Gov'T
Impact factor: 0, 5-year impact factor: 0
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Keywords: Animals , Antimalarials Chemical Synthesis Pharmacology Toxicity , Artemisinins Pharmacology , Cell Line, Tumor , Cultured , Density Functional Theory , Drug Synergism , Erythrocytes Drug Effects , Humans , Inbred C57bl , Models, Molecular Dynamics Simulation , Molecular Structure , Plasmodium Falciparum Drug Effects , Quinones Chemical Synthesis Pharmacology Toxicity , Structure-Activity Relationship , Thiazines Chemical Synthesis Pharmacology Toxicity , Dft Calculations , Organic Synthesis , Reactive Radical Species , Redox-Based Mechanism Of Action , Thiazinoquinones
Affiliations:
The NeaNat Group, Department of Pharmacy, University of Naples "Federico II", Via D. Montesano 49, 80131 Napoli, Italy.
Dipartimento di Scienze Biomediche, Chirurgiche e Odontoiatriche, Università di Milano, Via Pascal 36, 20133 Milan, Italy. Electronic address: nicoletta.basilico@unimi.it.
Istituto di Chimica del Riconoscimento Molecolare, CNR, Via M. Bianco 9, 20131 Milano, Italy.
References:
Not available.
Bioorg Chem (ISSN: 0045-2068linking), 2019 Apr; 85: 240-252.
Export to BibTeX Export to EndNote
Paper type: Journal Article , Research Support, Non-U. S. Gov'T
Impact factor: 0, 5-year impact factor: 0
Url: Not available.
Keywords: Animals , Antimalarials Chemical Synthesis Pharmacology Toxicity , Artemisinins Pharmacology , Cell Line, Tumor , Cultured , Density Functional Theory , Drug Synergism , Erythrocytes Drug Effects , Humans , Inbred C57bl , Models, Molecular Dynamics Simulation , Molecular Structure , Plasmodium Falciparum Drug Effects , Quinones Chemical Synthesis Pharmacology Toxicity , Structure-Activity Relationship , Thiazines Chemical Synthesis Pharmacology Toxicity , Dft Calculations , Organic Synthesis , Reactive Radical Species , Redox-Based Mechanism Of Action , Thiazinoquinones
Affiliations:
The NeaNat Group, Department of Pharmacy, University of Naples "Federico II", Via D. Montesano 49, 80131 Napoli, Italy.
Dipartimento di Scienze Biomediche, Chirurgiche e Odontoiatriche, Università di Milano, Via Pascal 36, 20133 Milan, Italy. Electronic address: nicoletta.basilico@unimi.it.
Istituto di Chimica del Riconoscimento Molecolare, CNR, Via M. Bianco 9, 20131 Milano, Italy.
References:
Not available.
Exploring the antimalarial potential of the methoxy-thiazinoquinone scaffold: Identification of a new lead candidate
A small library of antiplasmodial methoxy-thiazinoquinones, rationally designed on the model of the previously identified hit 1, has been prepared by a simple and inexpensive procedure. The synthetic derivatives have been subjected to in vitro pharmacological screening, including antiplasmodial and toxicity assays. These studies afforded a new lead candidate, compound 9, endowed with higher antiplasmodial potency compared to 1, a good selectivity index when tested against a panel of mammalian cells, no toxicity against RBCs, a synergistic antiplasmodial action in combination with dihydroartemisinin, and a promising inhibitory activity on stage V gametocyte growth. Computational studies provided useful insights into the structural requirements needed for the antiplasmodial activity of thiazinoquinone compounds and on their putative mechanism of action.
A small library of antiplasmodial methoxy-thiazinoquinones, rationally designed on the model of the previously identified hit 1, has been prepared by a simple and inexpensive procedure. The synthetic derivatives have been subjected to in vitro pharmacological screening, including antiplasmodial and toxicity assays. These studies afforded a new lead candidate, compound 9, endowed with higher antiplasmodial potency compared to 1, a good selectivity index when tested against a panel of mammalian cells, no toxicity against RBCs, a synergistic antiplasmodial action in combination with dihydroartemisinin, and a promising inhibitory activity on stage V gametocyte growth. Computational studies provided useful insights into the structural requirements needed for the antiplasmodial activity of thiazinoquinone compounds and on their putative mechanism of action.
Exploring the antimalarial potential of the methoxy-thiazinoquinone scaffold: Identification of a new lead candidate
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Exploring the antimalarial potential of the methoxy-thiazinoquinone scaffold: Identification of a new lead candidate
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (866 views)
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Impact Factor: 5.731
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Impact Factor: 7.458
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GrassoG, Magrì A, Bellia F, Pietropaolo A, La Mendola D, Rizzarelli E
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Impact Factor: 3.444
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Impact Factor: 3.341
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
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Impact Factor: 5.696
View Export to BibTeX Export to EndNote
Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (425 views)
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
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Impact Factor: 9.907
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Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I
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Impact Factor: 3.838
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Improta R, Vitagliano L, Esposito L
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Impact Factor: 4.092
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Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (354 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
View Export to BibTeX Export to EndNote
Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (353 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (453 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
View Export to BibTeX Export to EndNote
Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (849 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (671 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (366 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (919 views)
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Impact Factor: 9.598
View Export to BibTeX Export to EndNote
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
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Impact Factor: 0
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (1207 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (481 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (449 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (960 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (457 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (419 views)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
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Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (861 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
* Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (500 views)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
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Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (389 views)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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Tabbì G, Cassino C, Cavigiolio G, Colangelo D, Ghiglia A, Viano I, Osella D
* Water stability and cytotoxic activity relationship of a series of ferrocenium derivatives. ESR insights on the radical production during the degradation process (940 views)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2002 Dec 19; 45(26): 5786-5796.
Impact Factor: 4.566
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Cook JA, Krishna MC, Pacelli R, DeGraff W, Liebmann J, Mitchell JB, Russo A, Wink DA
Nitric oxide enhancement of melphalan-induced cytotoxicity (688 views)
Br J Cancer (ISSN: 0007-0920, 0007-0920print, 0007-0920linking), 1997 Sep; 76(3): 325-334.
Impact Factor: 2.938
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Wink DA, Cook JA, Christodoulou D, Krishna MC, Pacelli R, Kim S, DeGraff W, Gamson J, Vodovotz Y, Russo A, Mitchell JB
Nitric oxide and some nitric oxide donor compounds enhance the cytotoxicity of cisplatin (750 views)
Nitric Oxide Biology And Chemistry (ISSN: 1089-8603), 1997 Feb; 1(1): 88-94.
Impact Factor: 2.151
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Pacelli R, Wink DA, Cook JA, Krishna MC, DeGraff W, Friedman N, Tsokos M, Samuni A, Mitchell JB
NITRIC-OXIDE POTENTIATES HYDROGEN PEROXIDE-INDUCED KILLING OF ESCHERICHIA-COLI (656 views)
Journal Of Experimental Medicine (ISSN: 0022-1007), 1995 Nov 1; 182(5): 1469-1479.
Impact Factor: 14.384
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Papa V, Reese CC, Brunetti A, Vigneri R, Siiteri PK, Goldfine ID
Progestins increase insulin receptor content and insulin stimulation of growth in human breast carcinoma cells (694 views)
Cancer Res (ISSN: 0008-5472, 1538-7445, 1538-7445electronic), 1990 Dec 15; 50(24): 7858-7862.
Impact Factor: 8.426
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37 Records (32 excluding Abstracts).
Total impact factor: 176.202 (159.69 excluding Abstracts).
Total 5 year impact factor: 197.831 (180.924 excluding Abstracts).
Total impact factor: 176.202 (159.69 excluding Abstracts).
Total 5 year impact factor: 197.831 (180.924 excluding Abstracts).
54 views. Last view on Tuesday 10 December 2024, 13:09:25
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