Synthesis, molecular docking, ADME study, and antimicrobial potency of piperazine based cinnamic acid bearing coumarin moieties as a DNA gyrase inhibitor.

A series of novel piperazine based cinnamic acid bearing coumarin derivatives were designed and synthesized by piperazine based cinnamic acids esterification with 4-hydroxycoumarin and characterized by various spectral techniques like infrared, H nuclear magnetic resonance (NMR), C NMR, and mass. The novel bioactive compounds (7a-7m) screen their potential against different bacterial and fungal strains. Compound 7g (minimum inhibitory concentration [MIC] = 12.

Optimization of microwave-assisted esterification of succinic acid using Box-Behnken design approach.

Esters of butanedioic acid (succinic acid) are appealing renewable esters as fuel additives and solvents. In the present study, we have investigated reaction routes for the esterification of succinic acid (SA) with alcohols like methanol (MeOH), ethanol (EtOH), and 2-propanol (2-PrOH) using heterogeneous catalyst D-Hβ (moderate Bronsted acidity) in a microwave (MW)-irradiated reactor to increase yield and minimize waste generation. Using the Box-Behnken design (BBD) approach, operating parameters such as reaction time, microwave power, and catalyst dosing were optimized for SA esterification with MeOH.

Nutrient removal and recovery from wastewater by microbial fuel cell-based systems - A review.

Microbial fuel cell (MFC) is a green innovative technology that can be employed for nutrient removal/recovery as well as for energy production from wastewater. This paper summarizes the recent advances in the use of MFCs for nutrient removal/recovery. Different configurations of MFCs used for nutrient removal are first described.

Application of effective orifice jet length for treating SST effluent of STP by hydrodynamic cavitation.

Advanced oxidation process in general and hydrodynamic cavitation, in particular, has emerged as a promising technology for the treatment of wastewater in the last few years as the process is energy-efficient and cost-effective. In this process, cavities are generated due to local pressure drops caused by constrictions. This work aimed to investigate the potential of hydrodynamic cavitation as a tertiary treatment to treat the secondary sedimentation tank effluent of a sewage treatment plant, with two laboratory-scale experimental setups having an orifice plate of a 1 mm diameter hole.

Ultrasonic enhanced emulsification process in 3D printed microfluidic device to encapsulate active pharmaceutical ingredients.

A new method to prepare polymer encapsulated repaglinide nanoparticles through ultrasonic enhanced microchannel emulsification technique was explored. Using the concept of 3D printing, three different shaped micromixers (T-type, Y-type, and F-type) followed by a serpentine microchannel was fabricated using SS-316. Parametric study was performed on all three fabricated micromixers.

Iridium(III)-Cp*-(imidazo[4,5-][1,10]phenanthrolin-2-yl)phenol analogues as hypoxia active, GSH-resistant cancer cytoselective and mitochondria-targeting cancer stem cell therapeutic agents.

Herein, we have introduced a series of iridium(III)-Cp*-(imidazo[4,5-][1,10]phenanthrolin-2-yl)phenol complexes a convenient synthetic methodology, which act as hypoxia active and glutathione-resistant anticancer metallotherapeutics. The [Ir(Cp*)(L5)(Cl)](PF) (IrL5) complex exhibited the best cytoselectivity, GSH resistance and hypoxia effectivity in HeLa and Caco-2 cells among the synthesized complexes. IrL5 also exhibited highly cytotoxic effects on the HCT-116 CSC cell line.

Physico-chemical and biological treatment strategies for converting municipal wastewater and its residue to resources.

An increase in urbanization and industrialization has not only contributed to an improvement in the lifestyle of people, but it has also contributed to a surge in the generation of wastewater. To date, conventional physico-chemical and biological treatment methods are widely used for the treatment of wastewater. However, the efficient operation of these systems require substantial operation and maintenance costs, and the application of novel technologies for the treatment and disposal of sludge/residues.

A novel concept of Vertical Up-Flow Forward Osmosis reactor: Design, performance and evaluation.

Performance of the forward osmosis (FO) process is limited due to the decline in water flux and increase in reverse salt flux. In this study, a novel Vertical Up-Flow Forward Osmosis (VUF-FO) reactor was designed and evaluated for eight different contacting patterns of feed and draw agent (DA). The best contacting pattern was compared with the basic H-shape reactor.

Reuse of waste tyre products as a soil reinforcing material: a critical review.

All over the globe, the generation of industrial waste has been increased due to the increasing demand for modern civilisation. In the developing countries like India, it is growing vigorously which eventually increases the production of vehicles and results in the more number of waste tyres. Despite the dumping such hazardous waste in landfills, stockpiling, and burning, their feasible utilisation in the modification of soil and concrete can be a good alternative option for their disposal.

Structural elucidation, theoretical investigation, biological screening and molecular docking studies of metal(II) complexes of NN donor ligand derived from 4-(2-aminopyridin-3-methylene)aminobenzoic acid.

Complexes of 4-(((2-aminopyridin-3-yl)methylene)amino)benzoic acid ligand with cobalt(II) (1), nickel(II) (2), copper(II) (3), zinc(II) (4) and palladium(II) (5) are synthesized and characterized by using different spectroscopic methods like, UV-Visible, infrared, H, C NMR, molar conductance, ESR and elemental analysis. Quantum chemical computations were made using DFT (density functional theory), B3LYP functional and 6-31+ +G(d,p)/SDD basis set in order to determine optimized structure parameters, frontier molecular orbital parameters and NLO properties. Based on DFT and experimental evidence, the complexes ensured that the octahedral geometry have been proposed for complexes 1, 2 and 4, square planar for complexes 3 and 5.

An overview of molecular biology and nanotechnology based analytical methods for the detection of SARS-CoV-2: promising biotools for the rapid diagnosis of COVID-19.

Currently, the 2019 novel coronavirus (2019-nCoV) is drastically affecting 214 countries, causing severe pneumonia in patients, which has resulted in lockdown being implemented in several countries to stop its local transmission. Considering this, the rapid screening and accurate detection of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2; 2019-nCoV) play an essential role in the diagnosis of COVID-19, which can minimize local transmission and prevent an epidemic. Due to this public health emergency, the development of ultra-fast reliable diagnostic kits is essential for the diagnosis of COVID-19.

Response surface methodology and artificial neural network modelling for enhancing maturity parameters during vermicomposting of floral waste.

In this study, the mixture of floral waste and cattle dung in different proportions was utilised to convert into vermicompost using earthworm Eisenia fetida. In the design of the experiment, the optimum amount of floral waste (1325 g) and cattle dung (500 g) was obtained for vermicompost using central composite design (CCD) and compared with the output of artificial neural network (ANN). The optimum proportions of vermicompost showed pH of 7.

DNA targeting half sandwich Ru(II)--cymene-N^N complexes as cancer cell imaging and terminating agents: influence of regioisomers in cytotoxicity.

For diagnosing and annihilating cancer in the human body, herein, we have adopted a one pot convenient synthetic protocol to synthesize a library of half sandwich Ru(ii)-p-cymene-N^N complexes under continuous sonication and isolated their regioisomers by preparative thin layer chromatography followed by justification of stability using DFT. The present work has resulted in a library of ruthenium arene complexes and their isolated regioisomers following environmentally benign green processes and their screening of anticancer activity in terms of cytotoxicity and selectivity against cancer cell lines where [(η6-p-cymene)RuCl{2-(5,6-dichloro-1H-benzo[d]imidazole-2-yl)quinolone}] (11j) has been elicited to be significantly more potent as well as selective in Caco-2 and HeLa cell lines than the normal HEK-293 cell line compared to cisplatin and it has even shown marked cytotoxicity against the more aggressive HT-29 colorectal cancer cell line being capable of producing oxidative stress or arresting the cell cycle. Moreover, these types of Ru(ii)-arene complexes exhibited excellent binding efficacy with DNA and the compounds [(η6-p-cymene)RuCl{5-chloro-2-(6-(4-chlorophenyl)pyridin-2-yl)benzo[d]thiazole}]PF6 (8l4), [(η6-p-cymene)Ru-2-(6-(benzofuran-2-yl)pyridin-2-yl)-5-chlorobenzo[d]thiazole (8l9) and [(η6-p-cymene)RuCl{2-(6-nitro-1H-benzo[d]imidazol-2-yl)quinolone}]Cl (11f') and might be applied for cancer theranostic treatment due to their good fluorescence properties and remarkable potency.

Microalgae based wastewater treatment: a shifting paradigm for the developing nations.

Decreased water quality in freshwater resources due to untreated or partially treated wastewater disposal resulting in eutrophication has led to water scarcity. Hence, the present work was aimed to determine the effectiveness of for municipal wastewater treatment in terms of various physico-chemical parameters and nutrient removal. Primary treated effluent was collected from a sewage treatment plant as an influent for the study.

Mitochondria-Targeting Click-Derived Pyridinyltriazolylmethylquinoxaline-Based Y-Shaped Binuclear Luminescent Ruthenium(II) and Iridium(III) Complexes as Cancer Theranostic Agents.

Due to several negative issues, market available drugs have been gradually losing their importance in the treatment of cancer. With a view to discover suitable drugs capable of diagnosing as well as inhibiting the growth of cancer cells, we have aspired to develop a group of theranostic metal complexes which will be (i) target specific, (ii) cytoselective, thus rendering the normal cell unaffected, (iii) water-soluble, (iv) cancer cell permeable, and (v) luminescent, being beneficial for healing the cancer eternally. Therefore, to reach our goal, we have prepared novel Ru(II)- and Ir(III)-based bimetallic and hetero bimetallic scaffolds using click-derived pyridinyltriazolylmethylquinoxaline ligands followed by metal coordination.

2D SbC monolayer: A promising material for the recyclable gas sensor for environmentally toxic nitrogen-containing gases (NCGs).

Based on density functional theory investigation, we exposed the potential application of hexagonal SbC nanosheet as highly sensitive material for nitrogen-containing gases (NCGs) NH, NO and NO molecules. Our rigorous simulations show that NH, NO and NO molecules shows physisorption on the SbC nanosheet via vdW DFT-D3 interactions. The calculations were carried out by considering that the monolayer SbC as the sensor material modulated with its electrical conductivity when its surface adsorbs the gas molecules for their various orientations and positions.

Decorating Vitamin B Cofactor over Beta-Cyclodextrin Stabilized Silver Nanoparticles through Inclusion Complexation for Fluorescent Turn-On Detection of Hydrazine.

Contamination of hydrazine has severe effects on the environment and security systems due to its potent toxic and explosive nature. Therefore, the concept of nano and supramolecular chemistry was applied to develop a nanoassembly for the fluorescent turn-on detection of hydrazine. Weakly emissive silver nanoparticles (AgNPs) decorated with beta-cyclodextrin (β-CD) of size ∼7 nm (β-CD-AgNPs) was synthesized, characterized, and interacted with pyridoxal 5'-phosphate (PLP).

Concentration- and Temperature-Responsive Reversible Transition in Amide-Functionalized Surface-Active Ionic Liquids: Micelles to Vesicles to Organogel.

A ubiquitous example of DNA and proteins inspires the scientific community to design synthetic systems that can construct various self-assembled complex nano-objects for high-end physiological functions. To gain insight into judiciously designed artificial amphiphilic structures that through self-assembling form various morphological architectures within a single system, herein, we have studied self-aggregation of amide-functionalized surface-active ionic liquids (AFSAILs) with different head groups in the DMSO/water mixed system. The AFSAIL forms stimuli-responsive reversible micelle and vesicle configurations that coexist with three-dimensional (3D) network structures, the organogel in the DMSO/water mixed system.

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X ( = Se and Te).

In the present work, Janus monolayers WSSe and WSTe are investigated by combining first-principles calculations and semiclassical Boltzmann transport theory. Janus WSSe and WSTe monolayers show a direct band gap of 1.72 and 1.

An aggregation-induced emission active vitamin B cofactor derivative: application in pH sensing and detection of latent fingerprints.

Aggregation-induced emission (AIE) properties of an easy-to-prepare and structurally planar Schiff base derivative of the vitamin B6 cofactor pyridoxal (L) were investigated in DMSO-H2O mixed solvents. Compound L showed weak fluorescence (λem = 425 nm) in pure DMSO, but increasing the fraction of water in DMSO resulted in a significant fluorescence enhancement at 575 nm due to the restriction of intramolecular rotation (RIR) of L upon aggregation. SEM analyses revealed the formation of hairy micelle-like or needle-shaped self-assemblies/aggregates of L.

Correction: Progress of electrospray ionization and rapid evaporative ionization mass spectrometric techniques for the broad-range identification of microorganisms.

Correction for 'Progress of electrospray ionization and rapid evaporative ionization mass spectrometric techniques for the broad-range identification of microorganisms' by Suresh Kumar Kailasa et al., Analyst, 2019, 144, 1073-1103, DOI: 10.1039/C8AN02034E.

Strain-induced band modulation and excellent stability, transport and optical properties of penta-MP (M = Ni, Pd, and Pt) monolayers.

First principle calculations utilizing density functional theory were carried out to investigate the electronic, transport and optical properties of penta-MP (M = Ni, Pd and Pt) monolayer compounds under applied uniaxial and biaxial tensile strains. With an optimum magnitude of applied strain, we found band gap transitions in penta-MP monolayers from zero/narrow to the semiconductor regime, wherein band gaps were noticed to be firmly dependent on the applied uniaxial and biaxial tensile strains. In this study, the PBE approach was used primarily to evaluate electronic properties, from where the identified architectures of penta-MP with maximum obtained bandgaps under respective optimum strains were assessed through the HSE06 method of calculation for better estimation of band gaps and optical properties.

Poly(vinyl alcohol) and Functionalized Ionic Liquid-Based Smart Hydrogels for Doxorubicin Release.

Limitations associated with the traditional cancer therapies prompt the scientific community to develop effective, safer, smarter, and targeted drug carriers that improve the efficiency of the drug carrier, reduce the adverse effects of the drug on the healthy cells, and help in preventing the cancer recurrences. This research aims to design a stimuli-responsive, self-healable, adhesive, and injectable polymeric hydrogel with an ester-functionalized ionic liquid as one of the additives to improve the efficiency of the anticancer drug in encapsulation and localized delivery. The designed polymeric hydrogel responds to intracellular biological stimuli (e.

In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19.

Virtual screening of phytochemicals was performed through molecular docking, simulations, in silico ADMET and drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published literature on medicinal importance, 154 phytochemicals with analogous structure from limonoids and triterpenoids were selected to search potential inhibitors for the five therapeutic protein targets of SARS-CoV-2, i.e.

2D BeP monolayer: investigation of electronic and optical properties by driven modulated strain.

Recently, the two-dimensional (2D) material beryllium diphosphide (BeP) has attracted significant attention for potential device applications due to its Dirac semimetal state, dynamic and thermal stability, and high carrier mobility. In this work, we investigated its electronic and optical properties under biaxial Lagrangian strain using density functional theory (DFT). Electronic band gaps and effective charge carrier mass were highly sensitive to the Lagrangian strain of BeP monolayer.