Development of AIEE active fluorescent and colorimetric probe for the solid, solution, and vapor phase detection of cyanide: smartphone and food applications.

Apart from environmental implications, the extreme toxicity of cyanide can lead to sudden human death upon prolonged exposure to it. Hence, rapid and low-level on-site detection of cyanide has earned paramount significance in the present era. Therefore, an AIEE active and piezofluorochromic Schiff base (probe 2) was synthesized which exhibited highly selective fluorescence enhancement based nanoscale (LOD; 6.17 nM) detection of CN-. The interaction mode was attributed to the deprotonation of the probe by the cyanide that was confirmed through 1H NMR titration, pH, theoretical studies, and switchable fluorescence response upon the addition of HCl. Advantageously, probe 2 displayed solid and vapor phase recognition of cyanide which is the first of its kind as far as we know. The excellent sensing potential of the probe was satisfactorily applied for the detection of cyanide in food, natural soil, and industrial wastewater. Additionally, probe 2 showed an immediate colorimetric response towards cyanide which was favorably integrated through a smartphone. Finally, the switchable fluorescence response of the probe was used to design an INHIBIT logic gate. Therefore, the multifunctional probe 2 displayed excellent practical potential for cyanide detection which was the ultimate goal of our work.

Synthesis, characterization, antioxidant, antileishmanial, anticancer, DNA and theoretical SARS-CoV-2 interaction studies of copper(II) carboxylate complexes.

Copper(II) carboxylate complexes [Cu2(OOCR)4L2] (1) and [Cu2(OOCR`)4OCO(R`)CuL2]n (2), where L = 2-methyl pyridine, R = 2-chlorophenyl acetate and R` = 2-fluorophenyl acetate were synthesized and characterized by FT-IR spectroscopy and single crystal X-ray analysis. Complex 1 exhibits the typical paddlewheel array of a dinuclear copper(II) complex with carboxylate ligands. In complex 2, this scaffold is further extended into a polymeric arrangement based on alternate paddlewheel and square planar moieties with distinct coordination spheres. The complexes showed better 2,2-diphenyl-1-picrylhydrazyl (DPPH) and hydroxyl radical scavenging activities and have been found to be more potent antileishmanial agents than their corresponding free ligand acid species. UV-Vis absorption titrations revealed good DNA binding abilities {Kb = 9.8 × 104 M-1 (1) and 9.9 × 104 M-1 (2)} implying partial intercalation of the complexes into DNA base pairs along with groove binding. The complexes displayed in vitro cytotoxic activity against malignant glioma U-87 (MG U87) cell lines. Computational docking studies further support complex-DNA binding by intercalation. Molecular docking investigations revealed probable interactions of the complexes with spike protein, the nucleocapsid protein of SARS-CoV-2 and with the angiotensin converting enzyme of human cells.

Investigation on the effect of alkyl chain linked mono-thioureas as Jack bean urease inhibitors, SAR, pharmacokinetics ADMET parameters and molecular docking studies.

The increasing resistance of pathogens to common antibiotics, as well as the need to control urease activity to improve the yield of soil nitrogen fertilization in agricultural applications, has stimulated the development of novel classes of molecules that target urease as an enzyme. In this context, the newly developed compounds on the basis of 1-heptanoyl-3-arylthiourea family were evaluated for Jack bean urease enzyme inhibition activity to validate their role as potent inhibitors of this enzyme. 1-Heptanoyl-3-arylthioureas were obtained in excellent yield and characterized through spectral and elemental analysis. All the compounds displayed remarkable potency against urease inhibition as compared to thiourea standard. It was found that novel compounds fulfill the criteria of drug-likeness by obeying Lipinski's rule of five. Particularly compound 4a and 4c can serve as lead molecules in 4D (drug designing discovery and development). Kinetic mechanism and molecular docking studies also carried out to delineate the mode of inhibition and binding affinity of the molecules.

Micelles as Soil and Water Decontamination Agents.

Contaminated soil and water pose a serious threat to human health and ecosystem. For the treatment of industrial effluents or minimizing their detrimental effects, preventive and remedial approaches must be adopted prior to the occurrence of any severe environmental, health, or safety hazard. Conventional treatment methods of wastewater are insufficient, complicated, and expensive. Therefore, a method that could use environmentally friendly surfactants for the simultaneous removal of both organic and inorganic contaminants from wastewater is deemed a smart approach. Surfactants containing potential donor ligands can coordinate with metal ions, and thus such compounds can be used for the removal of toxic metals and organometallic compounds from aqueous systems. Surfactants form host-guest complexes with the hydrophobic contaminants of water and soil by a mechanism involving the encapsulation of hydrophobes into the self-assembled aggregates (micelles) of surfactants. However, because undefined amounts of surfactants may be released into the aqueous systems, attention must be paid to their own environmental risks as well. Moreover, surfactant remediation methods must be carefully analyzed in the laboratory before field implementation. The use of biosurfactants is the best choice for the removal of water toxins as such surfactants are associated with the characteristics of biodegradability, versatility, recovery, and reuse. This Review is focused on the currently employed surfactant-based soil and wastewater treatment technologies owing to their critical role in the implementation of certain solutions for controlling pollution level, which is necessary to protect human health and ensure the quality standard of the aquatic environment.

Synthesis and biological activity of benzamide DNA minor groove binders.

A range of di- and triaryl benzamides were synthesised to investigate the effect of the presence and nature of a polar sidechain, bonding and substitution patterns and functionalisation of benzylic substituents. These compounds were tested for their antiproliferative activity as well as their DNA binding activity. The most active compounds in all assays were unsymmetrical triaryl benzamides with a bulky or alkylating benzylic substituent and a polar amino sidechain.

Aggregation induced emission based fluorenes as dual-channel fluorescent probes for rapid detection of cyanide: applications of smartphones and logic gates.

Rational modification of molecular structure by incorporating electron donating groups can play a potential role for designing aggregation induced emission (AIE) active fluorescent probes. Based on this principle, fluorescent probes (1a-c) were synthesized, and they displayed excellent aggregation induced emission (AIE) behavior in a H2O/DMF (4 : 1, v/v) mixture due to restrictions in intramolecular charge transfer (ICT). As a comparison, probe 1d was synthesized by installing an electron withdrawing (-NO2) group that surprisingly quenched the aggregation behaviour. Additionally, AIE active probes 1a-c displayed a highly sensitive dual channel (fluorometric and colorimetric) response towards rapid detection of CN-, which is an active toxic material. Probes 1a-c showed selectively enhanced fluorescence emission behavior towards CN- with detection limits of 1.34 ppb, 1.38 ppb, and 1.54 ppb, respectively. The sensing mechanism involves Michael type adduct formation due to the nucleophilic addition reaction of cyanide with probes and was confirmed through 1H NMR titration experiments. In contrast, probe 1d containing an electron withdrawing moiety showed insensitivity towards CN-. Therefore, this study provides the efficient strategy to induce AIE character in fluorescent probes and expands the mechanistic approach toward the sensing of toxic CN-.

Characteristics of pipe corrosion scales in untreated water distribution system and effect on water quality in Peshawar, Pakistan.

This study investigated the characteristics of iron corrosion scales in pipes at tube well, overhead tank, and consumers' end in older untreated water distribution system in Peshawar city, Pakistan. Effect of water quality conditions on corrosion scales and that of scales on drinking water quality in such systems was also assessed by undertaking a comparison with new piped distribution systems. The scales were analyzed for chemical composition and morphology using X-ray diffraction (XRD), inductively coupled plasma (ICP), and a scanning electron microscope (SEM), while water quality was examined for physicochemical and biological characteristics. The main crystalline phases of corrosion scales were goethite, magnetite, siderite, and quartz. From tube well to consumers' end, goethite increased from 36 up to 48%, quartz declined from 22 to 15%, while magnetite fluctuated and siderite disappeared. Elemental composition of scales showed the deposition of Zn, Al, Mn, Cr, Pb, Cu, As, and Cd with Zn (13.9 g/kg) and Al (3.6 g/kg) in highest proportion. The SEM analysis illustrated the presence of microbial communities indicating the formation of biofilms in the corrosion scales. The significant difference (P < 0.05) in levels of dissolved oxygen (DO), Cl-, SiO44-, electrical conductivity (EC), SO42-, NO3-, alkalinity, hardness, and trace metals between old (DS-O) and new piped systems indicated their role in corrosion scale formation/destabilization and the effect of scale dissolution on water quality. In DS-O, EC, Cu, and Mn were significantly higher (P < 0.05), whereas turbidity, EC, DO, and SiO44- significantly increased from source to consumers' end implying a higher dissolution of scales and lowered corrosion rates in DS-O to utilize SiO44- and DO for iron oxidation.

Chemistry of DNA minor groove binding agents.

Most of the clinically used anticancer drugs exert their antitumor effect by damaging the replication machinery of DNA either by covalent or non-covalent binding. Intercalation and groove fitting are the major modes of non-covalent interaction. Small crescent shaped molecules have been claimed to bind with DNA via minor grooves. A plethora of hybrid molecules based on distamycin or netropsin have been synthesised with the objectives of improved selectivity and specificity with no/reduced unwanted side effects. This review critically and objectively describes the previously known hybrid DNA minor groove binding agents based on five membered, distamycin or netropsin. Moreover, the future use of six-membered benzamides has also been highlighted. Special emphasis has been put on developing structure-activity relationships of DNA minor groove binding agents.

Photochemistry and electrochemistry of anticancer uracils.

The redox mechanism and electronic absorption behavior of a commercial anticancer drug, 5-fluorouracil (5-FU) and two potential anticancer drugs, 2-thiouracil (2-TU) and dithiouracil (DTU) have been investigated in a wide pH range by UV-Vis spectroscopy, cyclic voltammetry and differential pulse voltammetry. The effect of electrolytes, substituents, successive sweeps and potential scan rate on the voltammetric response of uracils was examined. Organized structure-activity relationships of these drugs were established on the basis of the results obtained from electronic absorption spectroscopy and cyclic voltammetry. The electrode reaction mechanism was suggested using the experimentally determined electrochemical parameters. The DNA binding propensity of uracils was found greater than the classical intercalator, proflavin and clinically used drug, epirubicin. Moreover, the results obtained through ab initio calculations for the oxidation potential of the three uracil derivatives were found in good agreement with the electrochemical results.