Biologically evaluated Bis(Pyrazolium Picrate) Monohydrate (BPPMH) has been synthesized and crystallized by slow evaporation technique at 27 °C. Spectral and structural analyses were used to confirm the formation of the compound. The stability of BPPMH was authenticated by UV‐vis spectrophotometric method at different time intervals as well as by HOMO‐LUMO band gap analysis. Optimised geometry was used to correlate the structural confirmation of BPPMH using B3LYP/6‐311++G(d,p) level of basis set. Antimicrobial screening and its minimum inhibitory concentration has been carried out on Staphylococcus aureus and Aspergillus fumigatus. BPPMH show excellent scavenging activity against DPPH• and FRAP radicals and the antioxidant activity was validated from Fukui function calculations. DNA binding analysis confirms the hypochromism through partial intercalation via minor groove binding otherwise called as “Combilexins” and it was confirmed through emission spectral analysis. Molecular electrostatic potential analysis and Fukui functions of BPPMH indicate that there are plenty of nucleophilic, electrophilic and radical centres available for hydrogen bonding with proteins of microbes and nucleic acids of DNA. Hirshfeld surface analysis was helpful to understand inter‐ and intra‐molecular hydrogen bonding and π…π interaction between ctDNA and ligand. Molecular docking was used to identify interaction profiles, the binding energy of microbes and ctDNA. PreADMET supports QSAR of BPPMH.

We report, in this article, a piperidin-4-one derivative carrying pyrenyl fluorescent reporter groups which acts as a Cd ion sensor. The compound is synthesized and characterized using IR and NMR spectral techniques. The compound forms an inclusion complex with β-cyclodextrin. It selectively binds to Cd ions in water and aqueous β-cyclodextrin media. The stoichiometry of the host-guest complex of the compound with β-cyclodextrin is 1:2. The ligand-metal ion binding stoichiometry is 1:1 both in water and in β-cyclodextrin. The linear concentration range of detection of the metal ion is reported. Cyclodextrin complex formation does not affect the metal ion selectivity of the compound.

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G-quadruplex-binders have the plausible potential to act as anticancer agents. Herein, the mode of binding of a synthesized fluorenyl derivative of β-cyclodextrin with a duplex and G-quadrulex DNAs has been investigated. Moreover, the loading of the well-known G-quadruplex binder, berberine, in the β-cyclodextrin derivative using 2-dimensional rotating-frame Overhauser effect spectroscopy is studied. The intensity of proton NMR signals is weakened on the β-cyclodextrin derivative's interaction with the quadruplexes. Binding constants are reported for each binding of the ligands to calf thymus DNA, kit22, telo24, and myc22 employing fluorescence spectroscopy. A general trend of fluorescence response (quenching) on the β-cyclodextrin derivative to the DNAs is modified when the berberine molecule is loaded in the host structure. Despite berberine binds to the macromolecular target strongly, its host-guest association with the cavity of β-cyclodextrin diminishes the binding strength. A significant difference between the binding strengths of the ligands with duplex and quadruplex structures is observed. Communicated by Ramaswamy H. Sarma.

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