Benthic microbial fuel cells (BMFCs) are considered to be one of the eco-friendly bioelectrochemical cell approaches nowadays. The utilization of waste materials in BMFCs is to generate energy and concurrently bioremediate the toxic metals from synthetic wastewater, which is an ideal approach. The use of novel electrode material and natural organic waste material as substrates can minimize the present challenges of the BMFCs. The present study is focused on cellulosic derived graphene-polyaniline (GO-PANI) composite anode fabrication in order to improve the electron transfer rate. Several electrochemical and physicochemical techniques are used to characterize the performance of anodes in BMFCs. The maximum current density during polarization behavior was found to be 87.71 mA/m² in the presence of the GO-PANI anode with sweet potato as an organic substrate in BMFCs, while the GO-PANI offered 15.13 mA/m² current density under the close circuit conditions in the presence of 1000 Ω external resistance. The modified graphene anode showed four times higher performance than the unmodified anode. Similarly, the remediation efficiency of GO-PANI was 65.51% for Cd (II) and 60.33% for Pb (II), which is also higher than the unmodified graphene anode. Furthermore, multiple parameters (pH, temperature, organic substrate) were optimized to validate the efficiency of the fabricated anode in different environmental atmospheres via BMFCs. In order to ensure the practice of BMFCs at industrial level, some present challenges and future perspectives are also considered briefly.

In the current study we prepared cost-effective adsorbents based on ajwa date pits to remove Cu(II) ions from aqueous medium. Adsorbents were studied using scanning electron microscopy (SEM), FT-IR, and Brunauer-Emmett-Teller (BET) methods to characterize the surface functionalities, morphology, pore size, and particle size. The concentration of Cu(II) ions in the studied samples was determined by atomic adsorption spectrometry technique (AAS). Adsorption method was performed sequentially in a batch system followed by optimization by studying the numerous conditions, for instance the initial amounts of Cu(II) ions, dosages of the adsorbent, contact time, and pH of the solution. The ideal pH observed for maximum adsorption capacity was ~6.5. Langmuir and Freundlich isotherm models correctly predicted the investigation results, with the maximum monolayer adsorption capacities for Cu(II) ions at 328 K being 1428.57 mg/g (treated ajwa date pits, TADP) and 1111.1 mg/g for as produced ajwa date pits (ADP). It was revealed that TADP possess greater adsorption capability than ADP. Recovery investigations revealed that the saturated adsorbents eluted the maximum metal with 0.1 M HCl. Cu(II) ions adsorption was observed to be reduced by 80–89% after the second regeneration cycle. For the raw and chemically processed ajwa date pits adsorbent, the Langmuir model performed significantly better than the Freundlich model. The results demonstrated that the adsorbent made from ajwa date pits could be an economical and environmentally friendly alternative for removing Cu(II) ion pollutant from aqueous media.

A monoterpene alcohol known as lemonol was investigated experimentally as well as theoretically in order to gain insights into its geometrical structure, vibrational frequencies, solvent effects on electronic properties, molecular electrostatic potential, Mulliken atomic charge distribution, natural bond orbital, and Nonlinear Optical properties. The frontier molecular orbital energy gap values of 5.9084 eV (gas), 5.9261 eV (ethanol), 5.9185 eV (chloroform), 5.9253 eV (acetone), and 5.9176 eV (diethyl ether) were predicted, and it shows the kinetic stability and chemical reactivity of lemonol. Topological studies were conducted using Multiwfn software to understand the binding sites and weak interactions in lemonol. The antiproliferative effect of lemonol against the breast cancer cell line Michigan Cancer Foundation (MCF-7) was determined by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay, while nuclear damage, condensation, and reactive oxygen species generation were identified using acridine orange/ethidium bromide, propidium iodide, and dichlorodihydrofluorescein diacetate staining. The theoretical and experimental findings are highly correlated, confirming the structure, and the results of in vitro studies suggest that lemonol acts as a potent inhibitor against the human breast cancer cell line MCF-7, highlighting its strong antiproliferative activity.

We have reported the synthesis of a novel salen ligand and its mononuclear Pd–salen complexes derived from 2-{[2-hydroxy-3-{[(E)-(2-hydroxyphenyl)methylidene]amino}propyl)imino]methyl}phenol. The newly synthesized and isolated Pd(II) complexes have been identified and fully characterized by various physico-chemical studies viz., elemental analyses, IR, UV-Vis, ¹H, ¹³C NMR spectroscopy, electron spray ionization mass spectrometry (ESI-MS) and TGA/DTA studies. The molecular structure of the salen ligand has been ascertained by single-crystal XRD and it is coordinated to Pd(II) ion through two nitrogen and two oxygen atoms. The UV-Vis data clearly suggest a square-planar environment around both the Pd(II) ions. The DNA binding studies of the synthesized compounds has been investigated by electron spectroscopy and fluorescence measurements. The results suggest that Pd(II) complexes bind to DNA strongly as compared to the free ligand. The free salen ligand and its Pd(II) complexes have also been tested against human hepatoma cancer cell line (Huh7) and results manifested exceptional anti-proliferative effects of the Pd(II) complexes. The anti-proliferative activity of Pd(II) complexes has been modulated by specific regulatory genes.

The current COVID-19 pandemic, caused by the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) and its variants, remains a serious health hazard globally. The SARS-CoV-2 Mpro and spike proteins, as well as the human ACE2 receptor, have previously been reported as good targets for the development of new drug leads to combat COVID-19. Various ligands, including synthetic and plant-derived small molecules, can interact with the aforementioned proteins. In this study, we investigated the interaction of eight phytochemicals, from selected medicinal plants (Aegle marmelos, Azadirachta indica, and Ocimum sanctum) commonly used in Indian traditional medicine, with SARS-CoV-2 Mpro (PDBID: 6LU7), SARS-CoV-2S spike protein (PDB ID: 6M0J) and the human ACE2 receptor (PDB ID: 6M18). All compounds were subjected to density functional theory (DFT) and frontier molecular orbitals (FMO) analysis to determine their geometry, and key electronic and energetic properties. Upon examining the interactions of the phytochemicals with the human ACE2 receptor and the SARS-CoV-2 Mpro, spike protein targets, two compounds (C-5 and C-8) were identified as the best binding ligands. These were further examined in MD simulation studies to determine the stability of the ligand–protein interactions. QSAR, pharmacokinetic and drug-likeness properties studies revealed that C-5 may be the best candidate to serve as a template for the design and development of new drugs to combat COVID-19.

Synthesis of uranyl complex, [UO₂L(CH₃OH)] showing distorted pentagonal bipyramidal geometry and derived from a tetradentate dianionic ligand is reported. The computational study of the reported complex shows that its LUMO is featured with uranium f orbital character.