Journals
2025 EN
Sahu Sangeeta · Nikhilesh Mahapatra Soumyasri · Yadav Nisha
+1 more
Abstract Integrating sustainable raw materials with efficient synthesis is key to advancing eco‐friendly solutions. Renewable feedstocks like cashew nutshells (CNS) and elemental sulfur, an industrial byproduct, are underutilized resources. This study presents a simple method to valorize CNS and sulfur, creating a copolymer composite designed for efficient mercury removal from contaminated water.
Journals
2025 EN
Utkarsh Utkarsh · Sahu Sachidananda · Balo Anujit
+2 more
Abstract Oxygen evolution reaction (OER) plays a crucial role in energy storage and conversion technologies. However, its higher overpotential challenges the scientific community to overcome it. Recent advancements in OER demonstrate that inducing spin‐polarization at the anode either employing chiral molecular modification or magnetic substrate, augmentation of OER is possible. Adopting this idea, we evaluated the effect of chiral molecular modification of mixed‐transition metal‐based spinel oxide on the spin‐polarized charge transfer during OER. Chiral molecular functionalization of the catalyst has been carried out using chiral analogs of phenylalanine, which enhances the stability and catalytic activity of the catalyst by controlling the electron's spin utilizing the chiral‐induced spin selectivity (CISS) effect. The experimental results show that the chiral molecule integrated catalyst decreases the overpotential by ∼200 mV at 10 mA cm −2 with respect to the achiral one. Moreover, it increases the current density by ∼2 times at 2.1 V (vs. RHE) and decreases hydrogen peroxide production significantly compared to its achiral analog. The results of these studies are explained by controlling the spin‐polarization of the anodic current during water oxidation employing CISS effect. Hence, this study opens new avenues for enhancing the performance of the catalysts for sustainable energy applications utilizing spin‐polarized charge transfer.
Journals
2025 EN
Tarannum Ibtesham · Sahu Prem Prakash · Moorthy Shruti
+2 more
Abstract Understanding the nature of actinide‐ligand bonding, covalency, and magnetic properties is a burgeoning research topic in the field of actinide chemistry. In the present manuscript, we have thoroughly investigated the electronic structure, magnetic anisotropy of nine [AnCp 3 ] complexes (An = Th(III)‐Cf(III)) using scalar relativistic density functional theory (SR‐DFT) and complete active space self‐consistent field (CASSCF) method to shed light on the nature of actinide‐ligand covalency, with particular emphasis on the role of 5 f versus 6 d covalency in the bonding. DFT and CASSCF calculations predict 6 d 1 ( Th ), 5 f 1 6 d 1 ( Pa ), and 5f n configurations for U ‐ Cf analogues. A range of computational methods, including molecular orbital (MO), natural population analysis (NPA), natural localized molecular orbital analysis (NLMO) analysis, and ab initio ligand field theory (AILFT) were used to elucidate the orbital‐driven and energy‐driven component in describing the 5 f ‐ligand covalency in [AnCp 3 ] complexes. DFT calculations highlight dominant 6 d ‐covalency for earlier actinides, while dominant 5f‐covalency in heavier actinides and, importantly, underscores the emergence of energy‐driven covalency in delineating trends in the 5 f ‐ligand covalency in [AnCp 3 ] complexes. CASSCF calculations with ligand orbitals in active space nicely reproduce the experimental g‐shifts and magnetic susceptibility, thereby highlighting the importance of 5 f ‐ligand covalency in describing the magnetic properties of [AnCp 3 ] complexes.
Journals
2025 EN
Bhattad Gayatri · Sahu Rajesh · Ghorpade Mohini
+3 more
Abstract We designed and synthesized two novel fluorescent nucleoside probes, purine phenothiazine ( PP ) and aminopurine phenothiazine ( AP ), to explore their potential for sub‐cellular imaging. Both probes demonstrated strong cellular uptake; however, cellular imaging showed that PP , in contrast to AP , exhibited localization within the endoplasmic reticulum (ER), making it a valuable tool for studying ER‐specific processes. AP , by comparison, displayed broader, less targeted organelle distribution. To assess PP ’s effectiveness in detecting ER stress, COS‐7 cells were exposed to nutrient starvation and tunicamycin, both established ER stress inducers. PP responded efficiently, selectively accumulating in the ER under stress conditions. This study highlights the promise of purine nucleoside derivatives as innovative tools for probing sub‐cellular dynamics and expands molecular imaging resources.
Journals
2025 EN
Sahu Asima · Mishra Tripti · Babu Pathi Arun
+3 more
Abstract Cancer is the second leading cause of death globally, which can be treated through invasive chemotherapeutic strategies, leading to severe toxic side effects, injury, and trauma to the patients. Recently, phototherapy gained lots of attention as an alternative, non‐invasive cancer therapy. However, developing novel small molecules as chemophototherapeutic agents remained a major challenge. To address this, herein, we have designed and synthesized a small molecule library consisting of aromatic moieties as π‐donor, 3‐methoxy‐pyrrole as π‐electron‐rich pharmacophore, and cyanine or N ‐methyl‐quinolinium ion as π‐acceptor in a concise strategy. Upon screening in colon (HCT‐116), cervical (HeLa), and lung (A549) cancer cells, one small molecule (6a) was identified to induce remarkable HCT‐116 cell killing under 740 nm LED irradiation by generating a diverse array of reactive oxygen species (ROS) and showing negligible toxicity toward non‐cancerous, kidney fibroblast‐like Cos‐7 cells. Interestingly, compound 6a self‐assembled into spherical nanoparticles that homed into the lysosomal compartment of HCT‐116 cells efficiently within 3 h, impaired the lysosomal membrane, followed by induction of autophagy and generation of ROS to trigger late apoptosis and necrosis with increased penetration efficiency in 3D‐HeLa spheroids under light irradiation. Compound 6a can be a tool for the development of a novel chemo‐photodynamic probe for cancer therapy.
Journals
2025 EN
Mahana Arijit · Pradhan Renuka · Sahu Manas Kumar
+2 more
Abstract The Michael addition reaction of diverse acyclic and cyclic secondary amines towards 2‐vinyl pyridine and vinyl quinoline was explored, using HFIP as the optimal potent solvent. Using this protocol, drug molecules with hypotensive and antivertigo properties were successfully synthesized, and ciprofloxacin was amenable in the reaction offering a pathway for drug modification. DFT studies reveal the role of HFIP during the solvent‐assisted relay proton transfer step, leading to high product yields.
Journals
2025 EN
Ahmed Naushad · Nandeshwar Muneshwar · Sahu Prem Prakash
+4 more
Abstract In this study, we intended to explore the role of axially coordinated halides (F ˉ , Cl ˉ , or Br ˉ ) to modulate the magnetic anisotropy of Co(II) ion in octahedral [Co II (L N2 ) 2 X 2 ] {where X = Cl ˉ ( 1 ), Br ˉ ( 2 ), or F ˉ ( 3 opt ) and L N2 = ( E )‐ N ‐(2,6‐dibenzhydryl‐4‐(trifluoromethoxy) phenyl)‐1‐(pyridin‐2‐yl)} complexes. The X‐ray diffraction and structural elucidation revealed that 1 and 2 crystallized in tetragonal P4/n . The direct current (dc) magnetic susceptibility and magnetization data were collected and fitted or simulated to confirm the easy plane magnetic anisotropy for 1 and 2 with D = +28.5(1) cm −1 and + 47.8(1) cm −1 , respectively. The alternating current (ac) magnetic susceptibility studies suggest field‐induced SMM behaviors for 1 and 2 . Theoretical studies on the X‐ray structures of 1 and 2 further revealed the easy plane magnetic anisotropy, which strongly corroborated our experimental findings. The CASSCF predicted D value of −81.2 cm −1 for the modeled structure 3 opt (having axial Fˉ) indicates the switching of the easy plane to the easy axis of magnetic anisotropy.
Journals
2025 EN
Sahu Pradip Kumar · Konar Sanjit
Abstract A dinuclear Nd(III) complex was synthesized and characterized via single‐crystal X‐ray diffraction and magnetic measurements. The crystal structure of [{Nd 2 (bbpen) 2 (H 2 O) 2 }Cl 2 ] reveals the presence of symmetrically similar but crystallographically different two Nd(III) ions. In the dinuclear unit, phenoxide‐bridged Nd(III) ions remain in distorted square antiprismatic (SAP) geometry. The anti‐orientation of coordinated H 2 O makes intra‐molecular hydrogen bonding with the axial phenoxide moiety. The presence of two external Cl − ions neutralized the charge of the dimeric unit. The AC magnetic properties of the complex showed field‐induced single‐molecule magnetic behavior. The dynamic magnetic relaxation was fitted using linear as well as nonlinear equations. The high‐temperature linear fitting gives a thermal energy barrier of about 32 K, whereas fitting the entire temperature range with Orbach and quantum tunnelling of magnetization (QTM) relaxation processes provides a phenomenological energy barrier of 37 K. The energy barrier ( U eff ) of this Nd(III) complex is not only the highest for dinuclear Nd(III) single‐molecule magnets (SMMs) but also one of the highest for polynuclear Nd(III)‐based SMMs to date. The ab initio calculation further corroborated the experimentally obtained magnetization dynamics.
Journals
2025 EN
Priyadarshini Anulipsa · Senapati Deepak · Das Niharika
+5 more
Abstract Metal‐organic frameworks (MOFs), characterized by their extensive surface area, biocompatibility, and pH‐sensitive degradation have emerged as promising candidates for drug delivery systems (DDSs). This study focused on the development of zinc based zeolitic imidazolate framework (ZIF8) and zirconium‐based framework (UiO‐66) MOFs as effective nanocarriers for delivery of broad‐spectrum chemotherapeutic drug, doxorubicin hydrochloride (DOX), aiming to mitigate adverse side effects in breast cancer treatment. The nanocarriers, ZIF‐8 and UiO‐66 achieved a maximum drug loading efficiency of about between 79% and 75% at a drug‐to‐particle ratio of 1:10, and exhibited their pH‐responsive release, which is essential for cancer therapy. The in vitro therapeutic efficacy of developed DDSs was explored on breast cancer (MCF‐7 and MDA‐MB‐231) cell lines as well lung normal cells (WI26VA4). From confocal microscopic studies, it has been observed that a substantial amount of DOX is internalized into the cancer cells in a time‐dependent manner. It is noteworthy to mention that both the developed drug formulations (DOX@UiO‐66 and DOX@ZIF‐8) showed dose‐dependent toxicity towards cancer cell lines. Moreover, the cell viability studies performed with pure ZIF‐8 and UiO‐66 MOFs against normal as well as cancer cells demonstrated their biocompatibility nature even at a high concentration of 50 µg/mL. These findings underscore the potential of ZIF‐8 and UiO‐66 MOFs as effective and biocompatible platforms for drug delivery in breast cancer therapy.
Journals
2025 EN
Kumar Dishen · Dutta Srishti · Pandey Abhilash
+5 more
Abstract In this research, a novel dual chemosensor L has been reported. It has been characterised by FTIR, 1 H‐NMR, ESI‐MS, elemental analyses, X‐ray single crystal analysis and DFT studies. In a 1:1 methanol‐water medium (v/v), the receptor L detected Ni 2+ with color change from colorless to yellow and Ag + with turn‐on fluorescence enhancement. UV–vis spectroscopy, fluorescence titration, FTIR and ESI‐MS have been used to analyse the response mechanisms of fluorescent c olorimetric sensing. The colorimetric sensitivity for Ni 2+ is 3.0 × 10 −7 M and fluorometric sensitivity for Ag + is 7.2 × 10 −7 M; both the values are sufficient below the WHO permissible limits in aqueous solution. From the Job's plot measurements and the ESI‐MS spectrum, 2: 1 stoichiometric complexation between L and Ni 2+ /Ag + has been established. Receptor L shows remarkable detection ability in a wide pH range of 4–9 and can be successfully applied for the detection and quantification of Ni 2+ ions in environmental samples, and Ag + ions in BSA protein. At the specified doses and incubation times, L can be used as an anticancer drug and a selective sensor for bio‐imaging of Ag + ion without having any cytotoxic effects.