Ramakrishna Mission Residential College (Autonomous), Narendrapur is an institute for pursuing undergraduate and postgraduate studies in the Indian state of West Bengal. It is an autonomous college located in Narendrapur, Kolkata. The college was established in 1960 and is affiliated to the University of Calcutta. It is run by the Ramakrishna Mission Ashrama, Narendrapur. It is a residential boys-only college. The college has received the twenty-first (21st) rank nationally (4th in West Bengal) among colleges in National Institute Ranking Framework (NIRF), 2021.
In this study, we develop and analyze a novel mathematical model for colon cancer progression in intestinal epithelial cells incorporating the role of CD8^+ immune response. While traditional numerical techniques are commonly employed for studying such biological systems, we employ a machine learning–driven physics-informed neural network (PINN) approach to address the nonlinear system of ordinary differential equations arising from the model. The PINN approach integrates biological domain knowledge (e.g., tumor growth kinetics and immune interactions) into the training process of a neural network, thereby combining data-driven learning with governing biological laws to estimate system dynamics and unknown parameters with improved accuracy and efficiency. A rigorous analytical investigation ensures positivity, boundedness, and local stability of equilibrium states, characterized by a threshold parameter analogous to the basic reproduction number ( ℛ_0 ) from infectious disease modeling. Sensitivity analysis highlights the critical influence of mutation rates and immune efficacy on long-term disease dynamics. In particular, an enhanced CD8^+ immune response significantly reduces cancerous cell populations while promoting healthy epithelial cell survival. PINN-based simulations not only validate the theoretical predictions but also reveal critical thresholds for treatment effectiveness and early detection. Overall, this hybrid mathematical machine learning framework provides a powerful tool for modeling cancer progression, offering insights for improving early intervention strategies and optimizing therapeutic and screening policies in colon cancer management.
A new octahedral Ni(III) complex, [Ni(L)(L-T)]center dot 2DMSO center dot 2.5H(2)O (1), has been synthesized and thoroughly characterized by spectroscopic methods and single-crystal X-ray analysis, where HL and HLT represent two tautomeric forms of the tridentate ligand, 2-hydroxy-1-naphthaldehydethiosemicarbazone (HL). In complex 1, two deprotonated ligand molecules (L and LT) coordinate to the Ni(III) center: one acts as a mononegative species, while the other functions as a binegative species, facilitated by thione-thiol tautomerism. The +3-oxidation state of nickel was conclusively verified using single-crystal X-ray analysis, Bond Valence Sum (BVS) calculations, Xray photoelectron spectroscopy (XPS), electron paramagnetic resonance (EPR), cyclic voltammetry (CV), and Density Functional Theory (DFT) calculations. Moreover, cytotoxic potential of complex 1 was evaluated towards Dalton's Lymphoma (DL) cells, demonstrating significant anticancer properties. Further, cytotoxicity studies on normal peripheral blood mononuclear cells (PBMCs) indicated a favourable safety profile. Furthermore, molecular docking analyses revealed potential interactions between complex 1 and mouse tumor necrosis factor, suggesting a plausible mechanism of action. This study expands the chemistry of high-valent nickel complexes and provides the first evidence of cytotoxic activity for a Ni(III) species, highlighting its potential in therapeutic applications.
Accurate and selective recognition of ions and molecules is crucial in medical and diagnostic research. Cu(II)- and Zn(II)-based coordination polymers (CPs) have been designed in this work to detect trace levels of melatonin and tryptophan and evaluate their anticancer activity. The [Cu2(4-bph)2(adc)4]n (CP1) (4-bph = (1E,2E)-1,2-bis(pyridin-4-ylmethylene) hydrazine; Hadc = 1-adamantanecarboxylic acid) structure shows that 4-bph serves as a bridging pyridyl-N ligand and adc- is a chelating and binuclear bridging ligand, forming an eight-membered Cu(μ-COO)2Cu motif. In Zn(II)-CP, 4-bph is a bridging ligand, while adc- is monodentate, yielding [Zn(4-bph)(adc)2]n (CP2). In CP1, π-π stacking (∼3.875 Å) and hydrogen bonding generate a 3D supramolecular network while CP2 forms pyridyl-N bridging zigzag 1D CP. The BET analysis measures higher pore volume of CP1 (0.06 cm3 g-1) than CP2 (0.018 cm3 g-1). The CP1 is weakly emissive, and upon irradiation at 312 nm, it emits at 392 nm which has been enhanced by the addition of tryptophan (Trp) (LOD, 44.65 nM), in the presence of 19 other amino acids. The CP1 senses melatonin (MEL) (LOD, 38 nM) also in the presence of various proteins, enzymes, and neuroactive metal ions. Blood serum is used for the measurement of melatonin in blood serum (pH 7.4) and also tryptophan measurement in milk. The CP2 is inactive toward sensing performance. DFT computation using crystallographic parameters reveals a stronger binding of CP1 with Trp (-221 kcal mol-1) than that of CP2 (-38.22 kcal mol-1). Anticancer assays show that CP1 is more potent than CP2 against MCF-7 breast cancer cells, IC50 values are 196.8 ± 2.31 nM (CP1) and 258.2 ± 2.08 nM (CP2). Both CPs exhibit minimal toxicity toward normal PBMCs at these doses. Theoretical evaluation has also been used to explain the luminescence and selective sensing behavior to Trp and MEL.
A systematic evaluation of dppz-based Ru(II), Ir(III), and Re(I) complexes has identified [UDRu] as a potent therapeutic candidate against triple-negative breast cancer stem cells (TNBCSCs). [UDRu] exhibits optimal hydrophilic-lipophilic balance, enabling effective solubility, cellular uptake, and mitochondrial targeting. It induces oxidative stress by depleting GSH and NAD(P)H, promotes ROS generation, disrupts mitochondrial membrane potential, causes DNA damage, and arrests the cell cycle at G2/M. Furthermore, [UDRu] inhibits 3D mammosphere formation and triggers apoptosis through BAX/Bcl-2 regulation and caspase-9 activation. Notably, it also triggers mitophagy through PINK1/Parkin upregulation, offering dual mitochondrial-targeted cytotoxicity. These findings position [UDRu] as a next-generation Ru(II) complex with multitargeted action, holding significant promise for overcoming resistance in TNBC therapy.
The rational design and synthesis of a three-ring bent-core Schiff base ligand, (E)-4-(trifluoromethyl)phenyl-3-((4-butoxy-2-hydroxybenzylidene)amino)-2-methylbenzoate (HL), and its mononuclear Ni(ii) complex, [Ni(L)2] (1), are described. The presence of a polar -CF3 group and a flexible butoxy chain imparts amphiphilic character to HL and induces aggregation-induced emission (AIE) behavior. Coordination with NiCl2 yields a square-planar complex, as confirmed by spectroscopic methods, single-crystal X-ray diffraction analysis, and topological analysis. Fluorescence and SEM studies substantiate the aggregation propensity of HL. Density functional theory (DFT) and natural bond orbital (NBO) analyses reveal pronounced ligand-to-metal charge transfer in (1) and a moderate HOMO-LUMO gap of 4.00 eV, indicative of kinetic stability and optoelectronic relevance. Complex (1) exhibits strong binding affinity toward duplex DNA and serum proteins (BSA and HSA), evidenced by red-shifted fluorescence enhancement at 475 nm and low detection limits (0.075-0.188 µM). Molecular docking further supports stable BSA binding (-8.52 kcal mol-1), highlighting the potential of this Ni(ii) system for biomolecular recognition.
