Synthesis, characterization, theoretical, molecular docking and in vitro biological activity studies of Ru(II) (η6-p-cymene) complexes with novel aniline substituted aroyl selenoureas.
13 Aug 2021-Journal of Biomolecular Structure & Dynamics (Taylor & Francis)-Vol. 39, Iss: 12, pp 4346-4361
TL;DR: The docking results strongly support the protein binding studies of the complexes and the single-crystal XRD study showed that aroyl selenourea ligand coordinates with Ru via Se novel neutral monodentate atom.
Abstract: A sequence of aroyl selenourea ligands (L1–L3) substituted by aniline and their Ru(II) (η6-p-cymene) complexes (1-3), [Ru(II) (η6-p-cymene) L] (L = monodentate aroyl selenourea ligand) have been sy
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TL;DR: In this paper , a review of the structural and molecular alterations in the design and development of Ru(II)-arene complexes with monodentate (cheifly P, N or S) ligand(s) for anticancer applications, and their behaviour in in vitro or in vivo, is presented.
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Abstract: In recent years, both metal-based complexes and selenium-containing compounds have been widely explored for their therapeutic properties due to their roles in biological processes and modulation of diverse molecular targets. However, despite their growing interest, there is no review to date that covers the potential use of the combination of these entities to design new therapeutic derivatives. This review highlights the latest achievements in this particular field, with a focus on compounds with anticancer and/or antimicrobial properties. With this aim, the formation of coordination compounds including several metals bearing selenium either with direct interaction with the metal center or as part of the organic ligand elsewhere is covered. Besides, coordination compounds with a Se(IV) center have been assessed. The biological properties of several selenium-containing organometallic complexes have also been discussed, including metallocenes, half-sandwich complexes, and compounds with N-heterocyclic carbenes, CO, and π-ligands, and other σ-bonded entities. The information compiled in this review may be helpful to design and develop novel, more potent, and safer metal-based compounds for the treatment of several pathologies.
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TL;DR: In this paper , a selenium-based compound (N-(Phenylcarbamoselenoyl) furan-2-carboxamide) was introduced for the optical and fluorimetric detection of Hg in an aqueous medium.
Abstract: We introduce a novel selenium-based compound [N-(Phenylcarbamoselenoyl) furan-2-carboxamide] for the optical and fluorimetric detection of Hg in an aqueous medium. The synthesized compound was characterized by different spectroscopic methods. The designed chemosensor FSU has shown a significant fluorescence quenching when Hg2+ ions were added to the sensing medium. Furthermore, Hg2+ ions provoked a 2:1 complex formation with the chemosensor FSU. It is found that the compound offers high selectivity over a variety of cations such as Co2+, Cr3+, Ni2+, Zn2+, Cu2+, Mg2+, Hg2+, Cd2+, Ca2+, Mn2+, Ga3+, Pb2+, Na+, Fe2+ and K+. The detection limit was calculated as 7.35 × 10-7 M. Also, FSU shows appreciable binding affinity towards Hg2+ ions with a binding constant value of 1.413 × 103 M-1. The ICT mechanism of mercury sensing was confirmed with spectroscopic techniques and DFT studies. Density functional theory was also implemented to investigate the structure of the Hg2+ complex and its electronic distribution in the aqueous medium. Finally, an MEP study was also carried out to obtain detailed information about the surface characteristics of the chemosensor FSU. Effectively, we have reported a potent chemosensor for Hg2+ in the aqueous medium.
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References
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TL;DR: AutoDock4 incorporates limited flexibility in the receptor and its utility in analysis of covalently bound ligands is reported, using both a grid‐based docking method and a modification of the flexible sidechain technique.
Abstract: We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redocking experiment with 188 diverse ligand-protein complexes and a cross-docking experiment using flexible sidechains in 87 HIV protease complexes. We also report its utility in analysis of covalently bound ligands, using both a grid-based docking method and a modification of the flexible sidechain technique.
15,616 citations
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...…ID: 3V03) and human aromatase enzyme (PDB ID: 3EQM) were subjected to the molecular docking process using AutoDock 4.2 molecular docking software and were displayed with Maestro Schr€odinger software (Gopalakrishnan et al., 2017; Konakanchi et al., 2018; Lone et al., 2018; Morris et al., 2009)....
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TL;DR: In the present study, 2-NBA, 3-NBA and selected PAHs and Nitro-PAHs were determined in fine particle samples collected in a bus station and an outdoor site, showing low cancer risk incidence and incremental lifetime cancer risk (ILCR) calculated for both places.
Abstract: Polycyclic aromatic compounds (PACs) are known due to their mutagenic activity. Among them, 2-nitrobenzanthrone (2-NBA) and 3-nitrobenzanthrone (3-NBA) are considered as two of the most potent mutagens found in atmospheric particles. In the present study 2-NBA, 3-NBA and selected PAHs and Nitro-PAHs were determined in fine particle samples (PM 2.5) collected in a bus station and an outdoor site. The fuel used by buses was a diesel-biodiesel (96:4) blend and light-duty vehicles run with any ethanol-to-gasoline proportion. The concentrations of 2-NBA and 3-NBA were, on average, under 14.8 µg g−1 and 4.39 µg g−1, respectively. In order to access the main sources and formation routes of these compounds, we performed ternary correlations and multivariate statistical analyses. The main sources for the studied compounds in the bus station were diesel/biodiesel exhaust followed by floor resuspension. In the coastal site, vehicular emission, photochemical formation and wood combustion were the main sources for 2-NBA and 3-NBA as well as the other PACs. Incremental lifetime cancer risk (ILCR) were calculated for both places, which presented low values, showing low cancer risk incidence although the ILCR values for the bus station were around 2.5 times higher than the ILCR from the coastal site.
5,412 citations
TL;DR: In this article, the fluorescence of various fluorophores by molecular oxygen has been studied in aqueous and nonaqueous solutions equilibrated with oxygen pressures up to 100 atm.
Abstract: Quenching of the fluorescence of various fluorophores by molecular oxygen has been studied in aqueous and nonaqueous solutions equilibrated with oxygen pressures up to 100 atm. Temperature dependence of quenching, agreement with the Stern–Volmer equation, and fluorescence lifetime measurements indicate that essentially all the observed quenching is dynamic and close to the diffusion-controlled limits. Studies of charged polyamino acids containing tryptophan show that oxygen quenching, in contrast to I−, is completely insensitive to charge effects. Ethidium bromide, when intercalated into double helical DNA, is quenched with 1/30th of the efficiency of the free dye in solution. Three dyes bound to bovine serum albumin were also found to be relatively protected from the free diffusion of oxygen. Quenching of intrinsic or bound fluorophores by molecular oxygen is therefore an appropriate method to determine the accessibility to oxygen of regions of the macromolecule surrounding the fluorophore and indirectly the structural fluctuations in the macromolecule that permit its diffusion to the fluorophore.
2,490 citations
"Synthesis, characterization, theore..." refers background in this paper
...The complexes (1-3) indicated a static type of quenching mechanism as reported (Krishnamoorthy et al., 2012; Lakowicz & Weber, 1973; Ramachandran et al., 2012; Sathyadevi et al., 2012)....
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TL;DR: Recent trends in the field include the more selective delivery and/or activation of cisplatin-related prodrugs and the discovery of new non-covalent interactions with the classical target, DNA.
1,164 citations
"Synthesis, characterization, theore..." refers background in this paper
...Cisplatin has proven to be a drug for anticancer, and several researchers have found other potential metal medicines with increased pharmacological activity since they have high-level neuro, hepato and nephrotoxic side effects (Bruijnincx & Sadler, 2008; Hill & Speer, 1982; Rosenberg, 1978)....
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TL;DR: Fluorescence spectra of a number of native and denaturated proteins have been analysed, using spectral band width, spectral maximum position, fluorescence quenching by external ionic quenchers, lifetime, and quantum yield and its changes upon denaturation.
Abstract: — Fluorescence spectra of a number of native and denaturated proteins have been analysed, using spectral band width (ΔΛ), spectral maximum position (Λm), fluorescence quenching by external ionic quenchers, lifetime (b), and quantum yield (q) and its changes upon denaturation. The results enabled a model of fluorescence properties of tryptophan residues in the proteins to be substantiated by considering the existence of three discrete spectral classes, one buried in nonpolar regions of the protein (Λm 330–332 nm, ΔΛ= 48–49nm, q 0.11, τ= 2.1 ns) and two on the surface. One of the latter is completely exposed to water (Λm# 350–353 nm, ΔΛ= 59–61 nm, q# 0.2, τ= 5.4 ns); the other is in limited contact with water which is probably immobilized by bonding at the macromolecular surface (Λm# 340–342 nm, ΔΛ= 53–55 nm, q# 0.3, = 4.4 ns). Some quantitative predictions from the model, for (a) the fraction of fluorescence that is quenched by ionic quenchers, (b) the mean values of quantum yield, and (c) the mean values of fluorescence lifetime for various proteins, show good concordance with independent experimentally determined values.
1,114 citations
"Synthesis, characterization, theore..." refers background in this paper
...Fluorescence changes reflect conformational changes in the protein (Burstein et al., 1973; Mukhopadhyay et al., 2015; Selvakumaran et al., 2014)....
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