Harshita Kumari

Macrocyclic host–guest systems modulate antibiotics and enable repurposing of non-antibacterial drugs to combat microbial resistance.

Molecular dynamics simulations quantified conformational stability in substituted resorcin[4]arenes and pyrogallol[4]arenes. The approach reproduced experimental trends, demonstrating its utility as a predictive tool for designing supramolecular systems.

Real-time monitoring of PEG-phosphate phase separation under shear in a vortex fluidic device reveals shear-induced changes in PEG coil structure, with significant implications for biphasic purification processes.

Bis(pyridyl) urea-based gelators, namely L2 and its isomeric mixture (L1 + L2), are known to self-assemble into 1D architectures capable of inducing supramolecular gelation. Coordination with metal ions such as Ag(I), Cu(II), and Fe(III) introduces structural reinforcement, enabling the formation of distinct 3D networks governed by metal-specific coordination geometries. Here, we present a comprehensive investigation into the temperature-responsive behavior (20–60 °C) of L2 and L1 + L2, both in the absence and presence of Ag(I), Dy(III), Fe(III), Cu(II), and Ho(III), using real-time small-angle neutron scattering (SANS). To probe long-term structural evolution/kinetics of self-assembly, real-time small-angle X-ray scattering (SAXS) was employed on L2 + Ag gels, complemented by differential scanning calorimetry (DSC) to evaluate thermal transitions. Our results reveal strikingly divergent gelation behaviors: L2 forms a highly rigid, covalent polymer-like network, while L1 + L2 exhibits remarkable thermal adaptability. Upon metal coordination, the assemblies exhibit pronounced crystallinity and exceptional thermal stability, as evidenced by persistent Bragg reflections and invariant d-spacings. Intriguingly, L2 : Fe (2 : 1) and L1 : L2 : Fe (0.5 : 0.5 : 1) in acetonitrile-d₃ (ACN-d₃) deviate from this trend, forming thermally labile amorphous gels. These systems show a complete loss of crystalline order, reduced Porod exponents—indicative of collapsed or branched fiber morphologies—and prominent melting and glass transition events in DSC. Fitting SANS and SAXS data to the correlation length model unveiled insightful nanostructural features. While most systems displayed minimal temperature-induced variation in mesh size or surface morphology, L2 : Ag in dimethyl sulfoxide-d₆ (DMSO-d₆)/D₂O and L2 : Fe (1 : 1) in ACN-d₃ exhibited a rare combination of thermally stable correlation lengths and increasing high-q exponents—strongly suggesting progressive fiber densification or surface smoothing within a robust gel framework. These findings highlight the tunability and structural resilience of supramolecular gels through precise control of ligand architecture, metal coordination, and temperature, offering valuable design principles for functional soft materials.

The use of supramolecular assemblies in pharmaceuticals has garnered significant interest. Recent studies have shown that the activities of antibacterial agents can be enhanced through complexation with cyclic oligomers and metal ions. Notably, these complexes sometimes possess greater therapeutic properties than the parent drugs. To develop microbiologically potent supramolecular drugs, the complexation of macrocyclic hosts with fluoroquinolone (FQ) antibiotics was investigated. FQs are a successful family of antibiotics that target the bacterial enzymes DNA gyrase and DNA topoisomerase IV, leading to bacterial cell death through the inhibition of DNA synthesis. However, antibiotic resistance resulting from the repeated use of FQs over time has limited their effectiveness against resistant pathogens. To overcome this issue, the encapsulation of FQs in polyphenolic macrocycles was investigated. This study highlights resorcinarene, a polyphenolic host with antibacterial properties, and its ability to chemically interact with FQs. The inclusion complexation process was analyzed using NMR and FTIR techniques. The binding constants determined by ¹H-NMR titration revealed that levofloxacin forms more stable complexes with resorcinarene than with β-cyclodextrin, which aligned with MD simulations. Assessment of the geometric characteristics of the inclusion complexes using 2D NMR analysis confirmed that different moieties of various FQs can fit into a single host cavity and improve activity against gram-negative bacteria. Overall, these findings suggest that encapsulation in polyphenolic macrocycles is a promising strategy for utilizing FQs against antibiotic-resistant bacteria.

This study investigates the encapsulation and controlled release of perfume within micellar systems. We explored how perfume‐surfactant interactions and micelle structure influence fragrance delivery. Two mixed‐micelle systems, one with branched‐tail and the other with linear‐tail surfactants, were subjected to varying perfume concentrations, dilution, and time. Using small‐angle neutron scattering (SANS), gas chromatography‐mass spectrometry (GC‐MS), and statistical analysis, we determined that micelle size and shape are significantly affected by perfume content and dilution. While both systems exhibited similar trends, the branched‐tail system uniquely formed a lamellar phase at higher perfume levels. Our findings reveal a strong correlation between micelle geometry and headspace perfume concentration, highlighting the role of surfactant tail structure. This research provides fundamental insights into perfume‐micelle interactions, with potential applications in materials science and active ingredient delivery.