Browsing by Author "Anoop Kumar Pandey"

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A reversible and efficient probe for dual mode recognition of Al3+ and Cu2+ with logic gate behaviour: Crystal structure, theoretical and in-vivo bio-imaging investigations
(Elsevier B.V., 2022) Pranjalee Yadav; Rohit Kumar; S. Srikrishna; Anoop Kumar Pandey; Lokman H. Choudhury; Chandan Upadhyay; Vinod P. Singh
This work presents the synthesis, characterization, crystal structure and spectroscopic investigations of isophthalohydrazide based probe. Among various tested metal ions, the probe selectively detects Al3+ and Cu2+ in aqueous ethanol via fluorometric and colorimetric methods, respectively. It displays a fluorescence “turn-on” response with Al3+ and visual colour change from colourless to yellow with Cu2+. Sensing mechanism is explored with UV–Vis, fluorescence spectroscopy and 1H NMR titration, and confirmed with computational results. Suppression of C[dbnd]N isomerization and photo-induced electron transfer (PET) along with chelation enhanced fluorescence emission (CHEF) result in “turn-on” fluorescence with Al3+ while ligand to metal charge transfer (LMCT) accounts for visual colour change with Cu2+. Job's plot and HRMS confirm 1:2 (L:M) stoichiometry. The probe also exhibits efficient reversibility and reproducibility with EDTA which are successfully mimicked with combinatorial logic gate and truth table. Additionally, solid state applications and bio-imaging investigation on gut tissue of Drosophila 3rd instar larvae are performed. © 2021 Elsevier B.V.
Comprehensive quantum chemical calculations and molecular docking analysis of uracil mustard by first principle
(Elsevier B.V., 2022) Vijay Narayan; Anoop Kumar Pandey; Apoorva Dwivedi; Benard Samwel Mwankemwa; Avantika Maurya; Ankit Kumar Sharma; Vijay Singh
Uracil mustard belongs to the nitrogen mustard family and is primarily used in anticancer drugs. The research that follows, investigates many quantum chemical features such as the computation of global minimum energies with no negative wavenumber values using the Density Functional Theory (DFT) with Becke three functional and 6-311G (d, p)/6–311++G (d, p) basis sets. All the vibrational modes have been calibrated and justified in comparison to their experimental counterparts. Mustard's polarizability and hyperpolarizability components, Natural Bond Analysis (NBO), electronic properties, Fukui function analysis, various global parameters, Quantum Theory of Atoms In Molecule (QTAIM) analysis, ADMET analysis, and docking analysis have all been investigated using the same theory and basis sets, indicating its biochemical significance. The biological activity of the molecule is reported by using PASS software. The Full fitness score and binding affinity parameters are utilized to determine the binding strength with 6cq3 protein. The acidity of the title molecule is calculated in water solvent by polarizable continuum model (PCM) solvent effects (estimated in water). The HOMO, LUMO, and MESP plots are used to explore the nature of binding and surfaces. The Fukui functions are computed using Mulliken atomic charges for neutral atoms, cations, and anions. The Ultraviolet–visible (UV–vis) of the molecule is computed employing the TD-DFT method. © 2022 Indian Chemical Society