Browsing by Author "Seema Gupta"

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Evaluation of different regression models for detection of adulteration of mustard and canola oil with argemone oil using fluorescence spectroscopy coupled with chemometrics
(Taylor and Francis Ltd., 2024) Kunal Shiv; Anupam Singh; Sachin Kumar; Lal Bahadur Prasad; Seema Gupta; Manoj Kumar Bharty
Mustard and canola oils are commonly used cooking oils in Asian countries such as India, Nepal, and Bangladesh, making them prone to adulteration. Argemone is a well-known adulterant of mustard oil, and its alkaloid sanguinarine has been linked with health conditions such as glaucoma and dropsy. Utilising a non-destructive spectroscopic method coupled with a chemometric approach can serve better for the detection of adulterants. This work aimed to evaluate the performance of various regression algorithms for the detection of argemone in mustard and canola oils. The spectral dataset was acquired from fluorescence spectrometer analysis of pure as well as adulterated mustard and canola oils with some local and commercial samples also. The prediction performance of the eight regression algorithms for the detection of adulterants was evaluated. Extreme gradient boosting regressor (XGBR), Category gradient boosting regressor (CBR), and Random Forest (RF) demonstrate potential for predicting adulteration levels in both oils with high R2 values. © 2024 Taylor & Francis Group, LLC.
Experimental, spectroscopic, and theoretical investigation on structural and anticancer activities of Schiff bases derived from isonicotinohydrazide
(Elsevier B.V., 2023) Seema Gupta; Shivendra Kumar Pandey; Sandeep Kumar; Ram Nayan Gautam; A.K. Patel; M.K. Bharty; D. Kushwaha; A. Acharya; R.J. Butcher
Isoniazid hydrazones are promising possibilities as medicines since they have preserved efficacy and are less toxic and resistant to resistance than parent Isoniazid (INH). Here, we have synthesized a series of Schiff bases (INH1–9) derived from a clinically approved antitubercular drug Isoniazid (INH). These synthesized ligands have been characterized by various spectroscopic techniques like IR, UV–vis., NMR, HRMS, etc. Moreover, single crystal of three derivatives viz. INH4, INH8, and INH9 has been determined and they crystallize in monoclinic crystal system. Hirshfeld surface analysis has been performed to ascertain intermolecular interactions present in these compounds. The molecular geometry optimization and vibrational analysis of these compounds were performed using density functional theory (DFT) studies utilizing B3LYP/6–31++G(d, p) basis set. The TD-DFT analysis was also performed to understand electronic transitions and the nature of FMO in these compounds. There was a good correlation found between theoretical and experimental values, thereby confirming the molecular structures of synthesized compounds. Molecular docking studies were performed to obtain more insights on potential anticancer activities of these compounds along with standard anticancer drugs 5-fluorouracil and Tamoxifen against MDM2 (4HG7) protein. The outcome revealed a significant binding affinity of these compounds with target protein even better than 5-fluorouracil and comparable to Tamoxifen. The compounds (INH4 and INH9) having the strongest binding affinity with the target protein are further experimentally evaluated for their in-vitro cytotoxic action on Dalton's lymphoma cells employing MTT assay, fluorescence microscopy, and flow cytometry. IC50 value (150 µg/ml) of this compound is equated with before-reported complexes/molecules/extracts and found it has better or comparable cytotoxicity. © 2023 Elsevier B.V.
Exploring the anticancer activity of 1-(2-methyl-3-furoyl)-4-phenyl-3-thiosemicarbazide and its Mn(II) complex: Synthesis, spectral, crystal structures, and Hirshfeld surface analysis
(Elsevier B.V., 2025) Rahul Chaurasia; Alok Shukla; Shivendra Kumar Pandey; Seema Gupta; Nishant Shekhar; Arbind Acharya; Ray Jay Butcher; Manoj Kumar Bharty
The chemistry of mixed ligand transition metal complexes has been of interest of researchers owing to its diverse application and bonding features. Herein, a new thiosemicarbazide derivative namely 1-(2-methyl-3-furoyl)-4-phenyl-3-thiosemicarbazide (HmfpTSC) has been synthesized along with its [Mn(mfpTSC)2(o-phen)] (C1) complex. The prepared ligand (HmfpTSC) and the complex have been confirmed via spectroscopic and single-crystal X-ray data. The HmfpTSC and complex crystallize in a monoclinic crystal system with space group P21/c and P21/n, respectively. HmfpTSC behaves as a uninegative bidentate ligand and its two-unit binds with metal ion along with one unit of o-phen. Using Hirshfeld surface analysis, the weak interactions seen in HmfpTSC and complex have been quantitatively investigated. The MTT assay was used to assess the cytotoxicity of HmfpTSC and [Mn(mfpTSC)2(o-phen)] complex against Dalton's lymphoma cells. Further, the mechanism of anticancer action of ligand and complex was investigated through DAPI, AO/EB staining, and flow cytometry. The both AO/EB and DAPI staining provided compelling evidence of complex-induced cellular and nuclear changes consistent with apoptosis and necrosis. © 2024
Ligand-Engineered Square-Planar Nickel(II) Complexes with NNS Tridentate Ligands
(American Chemical Society, 2025) Shivendra Kumar Pandey; Sujeet Pandey; Swati Singh; Seema Gupta; Raymond John Butcher; Vellaichamy Ganesan; Manoj Kumar Bharty
The design and development of innovative, cost-effective, and efficient electrocatalysts for the oxygen evolution reaction (OER) in an alkaline medium are essential for reducing the overpotential and thereby minimizing the energy requirement during water electrolysis. Herein, we report the synthesis and characterizations of four differently substituted hydrazine-1-carbothioamide ligands derived from 2-acetylpyridine: N-(aryl)-2-(1-(pyridin-2-yl)ethylidene)hydrazine-1-carbothioamides, where aryl = -3,5-dichlorophenyl (HdClPhHCT), -4-nitrophenyl (HNPhHCT), -4-methylphenyl (HMePhHCT), and -4-methoxyphenyl (HMeOPhHCT), and their corresponding nickel(II) complexes, [Ni(dCl)Cl], [Ni(N)Cl], [Ni(Me)Cl], and [Ni(MeO)Cl], using various spectroscopic techniques, single-crystal X-ray diffraction, and cyclic voltammetry (CV). Furthermore, these complexes were employed as electrocatalysts for the OER under alkaline conditions. Among the four nickel complexes, notably, the [Ni(dCl)Cl] film demonstrated remarkable efficiency, requiring only 320 mV of overpotential to attain a current density of 10 mA cm–2. Its OER performance is thought to be enhanced by a square-planar coordination geometry and an increase in the Ni oxidation state. Investigations conducted before and after through FT-IR, Raman, UV–visible, PXRD, XPS, SEM, and TEM show that a part of the molecular complex undergoes activation to form the active catalyst Ni(O)OH, and the interface of [Ni(dCl)Cl]/Ni(O)OH acts as the true catalyst. © 2025 American Chemical Society
Mn(II) complexes of 1-(4-methoxybenzoyl)-4-phenyl-3-thiosemicarbazide containing o-phenanthroline and 2,2-bipyridine as co-ligands: Synthesis, crystal structure, spectral characterization, photoluminescence and electrochemical studies
(Elsevier B.V., 2023) Ram Nayan Gautam; Ananya Tiwari; Seema Gupta; M.K. Bharty; Vellaichamy Ganesan; Sundeep Kumar; P. Bharati; R.J. Butcher
Here, two complexes [Mn(Hmpth)2(bpy)] (1) and [Mn(Hmpth)2(o-phen)](2) with 1-(4-methoxybenzoyl)-4-phenyl-3-thiosemicarbazide (H2mpth) have been synthesized which contains 2-2′-bipyridine (bpy)/ o-phenanthroline (o-phen) as co-ligand. The ligand, H2mpth and its Mn(II) complexes have been characterized by IR, NMR, magnetic behaviour and single crystal X-ray data. In both complexes, the metal ions adopt a distorted octahedral geometry. Here, role of co-ligands (2,2-bpy and o-phen) on the optoelectronic properties of Mn(II) complexes is investigated for the first time. Complex 1 exhibits high fluorescence intensity as compared to ligand H2mpth and complex 2. The order of fluorescent behaviour found as complex 1 > complex 2 > H2mpth. Thermal behaviour of complexes were also studied. The electrochemical characteristics of Mn(II) complexes is studied using cyclic voltammetry technique after immobilizing it on the glassy carbon electrode modified with Nafion-multi-walled carbon nanotubes. The cyclic voltammetry studies indicate a reversible one electron transfer process corresponding to the Mn2+/3+ redox processes. © 2023
Photoluminescent Copper Nanoclusters in “Turn-Off/Turn-On” Sensing of Picric Acid/Hydrogen Peroxide
(Multidisciplinary Digital Publishing Institute (MDPI), 2023) Renuka Singh; Seema Gupta; Manoj Kumar Bharty; Chandra Shekhar Pati Tripathi; Debanjan Guin
In this paper, we illustrate the synthesis, characterization, and application of a Bovine Serum Albumin-stabilized copper nanocluster (BSA@CuNCs)-based photoluminescence (PL) bifunctional sensor for the selective and rapid sensing of picric acid (PA) and hydrogen peroxide (H2O2). Blue-emitting copper nanoclusters were synthesized using one-pot synthesis at room temperature. The PL intensity of BSA@CuNCs was shown to be quenched (“Turn-off”) with an increase in the concentration of PA and intensified (“Turn-on”) with the addition of H2O2. The quenching of PL intensity of BSA@CuNCs was shown to be extremely selective and rapid towards PA. A linear decrease in the PL emission intensity of BSA@CuNCs was observed with a PA concentration in the range of 0–15 μM. An extremely low detection limit of 60 nM (3σ/k) was calculated. The as-prepared BSA@CuNCs also exhibited superior selectivity for PA detection in aqueous medium. The developed sensor was also utilized for the sensing of PA in natural water samples. The probe was found to be extremely sensitive towards the detection of H2O2. An increase in the PL intensity of BSA@CuNCs was seen with the addition of H2O2, with a detection limit of 0.11 μM. © 2023 by the authors.
Piperazine-Based Co(III), Ni(II), Cu(II), and Zn(II) Carbodithioate Complexes as Potential Anticancer Agent
(American Chemical Society, 2025) Seema Gupta; Alok Shukla; Shivendra Kumar Pandey; Shalini Jha; Berhanu W. Zewde; Arbind Acharya; Raymond John Butcher; Manoj Kumar Bharty
The development of facile and cost-effective anticancer metallodrugs possessing minimal side effects is urgently needed. Piperazine-containing anticancer drugs are already available on the market. A piperazine-based potassium 4-(ethoxycarbonyl)piperazine-1-carbodithioate [pecpcdt] (L) ligand and its metal complexes [Co(ecpcdt)3] (1), [Ni(ecpcdt)2] (2), [Cu(ecpcdt)2] (3), and [Zn(ecpcdt)2] (4) were synthesized. These compounds were characterized by different spectroscopic methods and single-crystal X-ray crystallography data. Ni(II) and Cu(II) complexes have distorted square planar geometry, whereas the Co(III) complex has distorted octahedral geometry around the metal ions. Complexes are weakly fluorescent in the solution compared to the free ligand. The complexes were further examined for their in vitro anticancer activities against the primary Dalton’s lymphoma (DL) cells along with standard drug cisplatin. The anticancer studies of metal complexes have been performed through various biochemical assays, and the findings thus obtained suggest that they demonstrate an effective anticancer activity. [Co(ecpcdt)3] (1) shows superior cytotoxicity against DL cells than complexes [Cu(ecpcdt)2] (3), [Zn(ecpcdt)2] (4), and cisplatin. The superiority preferences of these complexes follows [Co(ecpcdt)3] (1) > [pecpcdt] > [Cu(ecpcdt)2] (3) > [Ni(ecpcdt)2] (2) > [Zn(ecpcdt)2] (4). Further assays were performed on a cobalt(III) complex having the highest efficacy to gain insights into the mechanism of cell death and showed that reduced mitochondrial membrane potential and increased mitochondrial ROS production, highlighting mitochondrial-dependent apoptosis as the major mechanism for tumor cell death. On the other hand, the viability of normal splenocytes was minimally affected by the [Co(ecpcdt)3] (1) treatment. © 2025 The Authors. Published by American Chemical Society.
Synthesis, Characterizations, Crystal Structure, DFT, and Hirshfeld Surface Analysis of 4-Cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide
(Springer, 2023) Shivendra Kumar Pandey; Seema Gupta; Shubham Jaiswal; M.K. Gond; M.K. Bharty; R.J. Butcher
The crystal structure of the thiosemicarbazide derivative 4-cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide (ChtcTSC), C12H17N3OS2, is reported here. The title compound ChtcTSC has been characterized by various physicochemical techniques viz UV–Vis., Infrared, and NMR. It crystallizes in the monoclinic system having space group P21/c. The dihedral angle between the thiophene and cyclohexyl rings is 60.7(4)°. The crystal packing is established by intermolecular N–H⋯O packing interactions involving a three-center donor hydrogen bond between the keto oxygen atom of the thiophene group and H atoms belonging to the hydrazine group which links the molecules into chains along the (011) plane of the unit cell. Hydrogen bonds between the hydrazine hydrogen atom and one of the thiophene groups and C–H⋯Cg π -ring interactions provide added stability to the crystal packing. The fingerprint plots associated with Hirshfeld surface analysis indicate that there are different types of weak interactions viz. O⋯H–C, O⋯H–N, and S⋯H–C. The geometry optimization has been performed using the DFT method, and geometrical parameters thus obtained for ChtcTSC correlate with the single-crystal X-ray data. The TD-DFT study showed a small HOMO and LUMO energy gap of 2.869 eV. The electronic transition from the ground state to the excited state due to a transfer of electrons from HOMO to LUMO levels is mainly associated with the n → π* transition. Graphical Abstract: The crystal structure of 4-cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide (ChtcTSC) is reported here where the title compound ChtcTSC has been characterized by various physiochemical techniques including UV–Vis., Infrared, NMR, DFT and Hirshfeld surface analysis. [Figure not available: see fulltext.]. © 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.