The QSAR study for antibacterial activity of structurally diverse nitroaromatics

Šarlauskas, Jonas; Polmickaitė-Smirnova, Evelina; Čėnas, Narimantas; Krikstopaitis, Kastis; Anusevičius, Žilvinas

doi:10.6001/chemija.v30i1.3924

Cited by 4 publications

(3 citation statements)

References 33 publications

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“…This premise is supported by some theoretical studies which suggest that biological activity of several compounds depends on chemical fragments such as tropilidine ring, [70] quinolone system, [71] indole fragment. [72] Table 3…”

Section: Antibacterial Activitymentioning

confidence: 99%

Synthesis of some pyrrolidine‐2,5‐dione derivatives with biological activity against Gram‐negative bacteria

Lauro,

Francisco,

Marcela

et al. 2022

Vietnam Journal of Chemistry

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There are several methods for the preparation of pyrrolidine‐2,5‐dione analogs, however, some protocols use some reagents which require special conditions such as different pH or higher‐temperatures. The aim of this investigation was to prepare some pyrrolidine‐2,5‐dione derivatives (compounds 4 to 8) from N‐hydroxysuccinimide using some chemical tools to evaluate their biological activity against some bacteria strains. Chemical structure was confirmed with both 1H and 13C NMR spectroscopic techniques. Besides, the effects produced by 4 to 8 on both Gram‐negative and Gram‐positive bacteria was evaluated using minimum inhibitory concentration method. The results indicate that protocols used for synthesis of pyrrolidine‐2,5‐dione analogs do not require special conditions. Other data displayed those compounds 6 to 8 decreased the growth Gram‐negative bacteria compared with 4 and 5. In conclusion, this research is reported a facile method for the synthesis of pyrrolidine‐2,5‐dione derivatives which could be good candidates as antibacterial compounds.

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Section: Antibacterial Activitymentioning

confidence: 99%

Synthesis of some pyrrolidine‐2,5‐dione derivatives with biological activity against Gram‐negative bacteria

Lauro,

Francisco,

Marcela

et al. 2022

Vietnam Journal of Chemistry

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“…According to previous studies, the octanol-water partition coefficient (LogP/KOW/logKOW) is an indispensable factor in chemical toxicity [1,4,24,31,41,44,[46][47][48]. In some cases, though, the determinant factors of toxicity need to be replenished to account for specific phenomena like ionization [49].…”

Section: Qsar Studies On Algaesmentioning

confidence: 99%

Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

Huang

Sun

Zhao

et al. 2021

IJMS

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Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive industrial applications. The recalcitrance of NACs causes their arduous degradation, subsequently bringing about potential threats to human health and environmental safety. The problem of how to effectively predict the toxicity of NACs has drawn public concern over time. Quantitative structure–activity relationship (QSAR) is introduced as a cost-effective tool to quantitatively predict the toxicity of toxicants. Both OECD (Organization for Economic Co-operation and Development) and REACH (Registration, Evaluation and Authorization of Chemicals) legislation have promoted the use of QSAR as it can significantly reduce living animal testing. Although numerous QSAR studies have been conducted to evaluate the toxicity of NACs, systematic reviews related to the QSAR modeling of NACs toxicity are less reported. The purpose of this review is to provide a thorough summary of recent QSAR studies on the toxic effects of NACs according to the corresponding classes of toxic response endpoints.

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“…Later, in the same laboratory, the nitro and amino derivatives of 1,4-benzodioxane were used as a core structural fragment for the synthesis of novel annulated O,N-heterocyclic derivatives [43][44][45][46][47].…”

Section: Introductionmentioning

confidence: 99%

Convenient Preparation, Thermal Properties and X-ray Structure Determination of 2,3-Dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD): A Promising High-Energy-Density Material

Šarlauskas

2024

IJMS

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2,3-dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD), molecular formula = C8H4N4O10, is a completely nitrated aromatic ring 1,4-benzodioxane derivative. The convenient method of TNBD synthesis was developed (yield = 81%). The detailed structure of this compound was investigated by X-ray crystallography. The results of the thermal analysis (TG) obtained with twice re-crystallized material revealed the onset at 240 °C (partial sublimation started) and melting at 286 °C. The investigated material degraded completely at 290–329 °C. The experimental density of 1.85 g/cm3 of TNBD was determined by X-ray crystallography. The spectral properties of TNBD (NMR, FT-IR and Raman) were explored. The detonation properties of TNBD calculated by the EXPLO 5 code were slightly superior in comparison to standard high-energy material—tetryl (detonation velocity of TNBD—7727 m/s; detonation pressure—278 kbar; and tetryl—7570 m/s and 226.4 kbar at 1.614 g/cm3, or 260 kbar at higher density at 1.71 g/cm3. The obtained preliminary results might suggest TNBD can be a potential thermostable high-energy and -density material (HEDM).

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The QSAR study for antibacterial activity of structurally diverse nitroaromatics

Cited by 4 publications

References 33 publications

Synthesis of some pyrrolidine‐2,5‐dione derivatives with biological activity against Gram‐negative bacteria

Synthesis of some pyrrolidine‐2,5‐dione derivatives with biological activity against Gram‐negative bacteria

Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

Convenient Preparation, Thermal Properties and X-ray Structure Determination of 2,3-Dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD): A Promising High-Energy-Density Material

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