Azaneylylidene-based tetradentate Schiff base as a new "ON-OFF" fluorescent probe for the detection of Cu(II) ion: Synthesis, characterization and real sample analysis.

Herein we describe the synthesis of Cu2+ sensor, 2,2'-((1E,1'E)-((4-chloro-1,2-phenylene)bis(azaneylylidene))bis(methane-ylylidene))bis(4-bromophenol) (CPMB) and characterization using various spectral and analytical techniques. CPMB exhibited high selectivity towards Cu2+ ions via fluorescence quenching mechanism, which combined the character of high selectivity towards Cu2+ assay even in the presence of other common metal ions such as Cu2+, Al3+, Co2+, Ni2+, Mn2+, Zn2+ Pb2+ Cd2+, Fe2+, Hg2+, Mg2+ and Fe3+ (30 µM) ethanol-water (1:9 v/v) system. Upon the addition of the solution of Cu2+ ions to CPMB, the complexation of Cu2+ with CPMB leads to the immediate formation of light green color, indicating that CPMB can act as simple colorimetric sensor, particularly for Cu2+ in the presence of most interfering metal ions in ethanol-water medium. More interestingly, the ability of sensing behavior of CPMB for Cu2+ ion in the real water samples (tap water and lake water samples) was also investigated. Further, Job's plot confirmed that the complexation occurred in 1:1 ratio (ligand:metal). Furthermore, the fluorescence inhibiting factor showed a good linear relationship with the concentration of Cu2+ with detection limit of 0.302 µM. The electronic transitions of the complex in ethanol were studied using DFT calculations.

Genistein: A Potent Anti-Breast Cancer Agent.

Genistein is an isoflavonoid present in high quantities in soybeans. Possessing a wide range of bioactives, it is being studied extensively for its tumoricidal effects. Investigations into mechanisms of the anti-cancer activity have revealed many pathways including induction of cell proliferation, suppression of tyrosine kinases, regulation of Hedgehog-Gli1 signaling, modulation of epigenetic activities, seizing of cell cycle and Akt and MEK signaling pathways, among others via which the cancer cell proliferation can be controlled. Notwithstanding, the observed activities have been time- and dose-dependent. In addition, genistein has also shown varying results in women depending on the physiological parameters, such as the early or post-menopausal states.

In silico evaluation of flavonoids as effective antiviral agents on the spike glycoprotein of SARS-CoV-2.

The novel coronavirus pandemic has spread over in 213 countries as of July 2020. Approximately 12 million people have been infected so far according to the reports from World Health Organization (WHO). Preventive measures are being taken globally to avoid the rapid spread of virus. In the current study, an in silico approach is carried out as a means of inhibiting the spike protein of the novel coronavirus by flavonoids from natural sources that possess both antiviral and anti-inflammatory properties. The methodology is focused on molecular docking of 10 flavonoid compounds that are docked with the spike protein of SARS-CoV-2, to determine the highest binding affinity at the binding site. Molecular dynamics simulation was carried out with the flavonoid-protein complex showing the highest binding affinity and highest interactions. The flavonoid naringin showed the least binding energy of -9.8 Kcal/mol with the spike protein which was compared with the standard drug, dexamethasone which is being repurposed to treat critically ill patients. MD simulation was carried out on naringin-spike protein complex for their conformational stability in the active site of the novel coronavirus spike protein. The RMSD of the complex appeared to be more stable when compared to that of the protein from 0.2 nm to 0.4 nm. With the aid of this in silico approach further in vitro studies can be carried out on these flavonoids against the novel coronavirus as a means of viral protein inhibitors.

Bioremediation characteristics, influencing factors of dichlorodiphenyltrichloroethane (DDT) removal by using non-indigenous Paracoccus sp.

The marine bacterium able to consume DDT as the nutrient source was isolated from sea water which was identified as Paracoccus sp. DDT-21 based on 16 S rDNA gene sequence and Gram negative rod, obligate aerobic, non-motile biochemical characteristics. The isolate can degrade over 80% of the DDT, at a concentration of 50 mg/L in MSM in 72 h. Time and pollutant (DDT) dependent growth studies indicated that the isolate Paracoccus sp., DDT-21 significantly degrade the DDT and tolerates under DDT stress up to 50 mg/L. The DDT degradation capability of the strain Paracoccus sp. DDT-21 was found to be 5 ˃ 10 ˃ 15 ˃ 25 ˃ 50 mg/L DDT. The high concentrations (75 and 100 mg/L) of DDT showed significant decrease in DDT degradation. The optimal DDT degradation (∼90.0%) was observed at 6 g/L of yeast extract, 6% of glucose in pH 7.0 at 35 °C with 72 h of incubation as constant. Furthermore, four metabolites were observed by GC-MS analysis such as, DDE, DDD, DDMU, and DDA. The obtained results indicate that the isolate Paracoccus sp. DDT-21 is a promising candidate for the removal and/or detoxification of DDT in the environment.

Virtual screening of potential phyto-candidates as therapeutic leads against SARS-CoV-2 infection.

The outbreak of novel coronavirus strain (Covid-19) with a high pandemic threat has predict grave public health and economic concerns. This virus, originating from the Wuhan region in China has spread worldwide affecting millions with no registered persuasive targeted therapy. In this paper, we analyze the three important proteins encoded by the virus, envelope protein 5 × 29, RNA binding nucleocapsid protein 1SSK, and spike glycoprotein 6ACD, for an effective virion accumulation, and remdesivir was the first drug approved by the FDA and EMA for the treatment of COVID-19 cases that require hospitalization, there is still much controversy about its efficacy and also an alternative for novel phytochemicals, deoxynojirimycin, trigoneoside IB, and octanoic acid. The in-silico evaluations were conducted using the PyRx virtual screening tools which lead to the target based on high binding affinity. Trigoneoside IB, derived from Trigonella foenum-graecum (Fenugreek), showed the highest binding affinity and stable interaction with the amino acid residues present in active sites of Covid-19 proteins. Meanwhile, the other two compounds derived from Morus alba (Mulberry) and Morinda citrifolia (Noni), as well as the anti-HIV remdesivir drug exhibited good binding affinity and favorable ADME properties. Thereby offering scope for validation of the new therapeutic components for their in vitro and in vivo efficacy against the Covid-19 proteins.

Tumoricidal and Bactericidal Properties of ZnONPs Synthesized Using Cassia auriculata Leaf Extract.

In this work, we aimed to synthesize zinc oxide nanoparticles (ZnONPs) using an aqueous extract of Cassia auriculata leaves (CAE) at room temperature without the provision of additional surfactants or capping agents. The formation of as-obtained ZnONPs was analyzed by UV-visible (ultraviolet) absorption and emission spectroscopy, X-ray photoemission spectroscopy (XPS), X-ray diffraction analysis (XRD), energy dispersive X-ray diffraction (EDX), thermogravimetric analysis/differential thermal analysis (TGA-DTA), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), and selected area electron diffraction (SAED). The XRD results reflect the wurtzite structure of as-prepared ZnONPs, which produced diffraction patterns showing hexagonal phases. The SEM images indicate that the morphology of as-prepared ZnONPs is composed of hexagonal nanostructures with an average diameter of 20 nm. The HR-TEM result shows that the inter-planar distance between two lattice fringes is 0.260 nm, which coincides with the distance between the adjacent (d-spacing) of the (002) lattice plane of ZnO. The fluorescence emission spectrum of ZnONPs dispersed in ethanol shows an emission maximum at 569 nm, revealing the semiconductor nature of ZnO. As-obtained ZnONPs enhanced the tumoricidal property of CAE in MCF-7 breast cancer cells without significant inhibition of normal human breast cells, MCF-12A. Furthermore, we have studied the antibacterial effects of ZnONPs, which showed direct cell surface contact, resulting in the disturbance of bacterial cell integrity.

Tumoricidal Potential of Novel Amino-1,10-phenanthroline Derived Imine Ligands: Chemical Preparation, Structure, and Biological Investigations.

Herein we report the synthesis and structural elucidation of two novel imine-based ligands, 2-(1,10-phenanthrolin-5-yl)imino)methyl)-5-bromophenol (PIB) and N-(1,10-phenanthrolin-5-yl)-1-(thiophen-3-yl)methanimine (PTM) ligands. An in vitro cytotoxicity assay of the synthesized molecules was carried out against breast, cervical, colorectal, and prostate cancer cell lines as well as immortalized human keratinocytes. The observations indicated that both the molecules possesses dose-dependent selective cytotoxicity of cancer cells with no detrimental effect on the normal cell lines. Furthermore, the detailed computational analysis of newly synthetized ligands (PIB and PTM) has been conducted in order to identify their most important parts from the perspective of local reactivity. The IC50 values of PIB treatment on MCF-7, HeLa, HCT-116 and PC-3 were 15.10, 16.25, 17.88, 17.55 and 23.86 micromoles, respectively. Meanwhile, the IC50 values of PTM on MCF-7, HeLa, HCT-116, PC-3 and HaCat were observed to be 14.82, 15.03, 17.88, 17.28 and 21.22 micromoles, respectively. For computational analysis, we have employed the combination of Density Functional Theory (DFT) calculations and MD simulations. DFT calculations provided us with information about structure and reactivity descriptors based on the electron distribution. Surfaces of molecular electrostatic potential (MEP) and averaged local ionization energy (ALIE) indicated the sites within studied molecules that are most reactive. These results indicated the importance of nitrogen atoms and OH group. Additionally, the values of bond dissociation for hydrogen abstraction showed that both molecules, especially the PTM, are stable toward the influence of autoxidation mechanism. On the other side, MD simulations gave us an insight how ligands interact with water molecules. Namely, the radial distribution functions (RDF) indicated that the hydrogen atom of the OH group in the case of the PIB has the most pronounced interactions with water.

Functionalized Silver Nano-Sensor for Colorimetric Detection of Hg2+ Ions: Facile Synthesis and Docking Studies.

In the present study, we describe the facile synthesis of silver nanoparticles (AgNPs) and their nanostructures functionalized with 2-aminopyrimidine-4,6-diol (APD-AgNPs) for Hg2+ ion detection. The promising colorimetric response of APD-AgNPs to detect Hg2+ ions was visible with naked eyes and spectroscopic changes were examined by using a UV-Visible spectrophotometer. The aggregation of APD-AgNPs upon addition of Hg2+ ions was due to the chelation effect of the functionalized nanostructures and results in a color change from pale brown to deep yellow color. The probing sensitivity was observed within five minutes with a detection limit of about 0.35 µM/L. The TEM images of APD-AgNPs showed polydispersed morphologies with hexagonal, heptagonal and spherical nanostructures with an average size between 10 to 40 nm. Furthermore, the sensing behavior of APD-AgNPs towards Hg2+ ions detection was investigated using docking and interaction studies.

Remarkable colorimetric sensing behavior of pyrazole-based chemosensor towards Cu(ii) ion detection: synthesis, characterization and theoretical investigations.

We report the synthesis of a new imine based ligand, 3-((3-methoxybenzylidene)amino)-1H-pyrazol-5-ol (HL) and its Cu(ii) complexes in 2 : 1 (HL : metal) and 1 : 1 : 1 (HL : metal : HQ) stoichiometric ratio using 8-hydroxyquinoline (HQ) as an additional bidentate ligand. The synthesized ligand (HL) and its Cu(ii) complexes (1 and 2) are structurally characterized using FT-IR, electronic absorption and emission, NMR and MS techniques. Furthermore, the complexation of Cu2+ with HL leads to the immediate formation of brown colour solution which indicates that HL can act as simple colorimetric sensor for Cu2+ ions. We further investigated that the sensor could selectively bind to the Cu2+ ions even in the presence of competitive ions such as Mn2+, Fe2+, Co2+, Ni2+, Zn2+, Ag+ and Na+ ions in aqueous solutions which was studied by electronic absorption spectroscopy. The HL ligand has been investigated for its reactive properties by density functional theory (DFT) calculations. Quantum molecular descriptors describing local reactive properties have been calculated in order to identify the most reactive molecule sites of title compounds. DFT calculations encompassed molecular electrostatic potential (MEP), local average ionization energies (ALIE), Fukui functions and bond dissociation energies for hydrogen abstraction (H-BDE).

Palladium(II) complexes as biologically potent metallo-drugs: synthesis, spectral characterization, DNA interaction studies and antibacterial activity.

Four novel mononuclear Pd(II) complexes have been synthesized with the biologically active Schiff base ligands (L1-L4) derived from 3-amino-2-methyl-4(3H)-quinazolinone. The structure of the complexes has been proposed by elemental analysis, molar conductance, IR, (1)H NMR, mass, UV-Vis spectrometric and thermal studies. The investigation of interaction of the complexes with calf thymus DNA (CT-DNA) has been performed with absorption and fluorescence spectroscopic studies. The nuclease activity was done using pUC19 supercoiled DNA by gel-electrophoresis. All the ligands and their Pd(II) complexes have also been screened for their antibacterial activity by discolor diffusion technique.

Diorganotin(IV) complexes of biologically potent 4(3H)-quinazolinone derived Schiff bases: synthesis, spectroscopic characterization, DNA interaction studies and antimicrobial activity.

Four Schiff base ligands and their corresponding organotin(IV) complexes have been synthesized and characterized by elemental analyses, IR, (1)H NMR, MS and thermal studies. The Schiff bases are obtained by the condensation of 3-amino-2-methyl-4(3H)-quinazolinone with different substituted aldehydes. The elemental analysis data suggest the stoichiometry to be 1:1 ratio formation. Infrared spectral data agreed with the coordination to the central metal ion through imine nitrogen, lactam oxygen and deprotonated phenolic oxygen atoms. All the synthesized compounds have been evaluated for antimicrobial activity against selected species of microorganisms. In addition, DNA binding/cleavage capacity of the compounds was analyzed by absorption spectroscopy, viscosity measurements and gel electrophoresis methods.