Browsing by Author "Ram Nayan Gautam"

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A hydrogen bond cross-linked luminescent supramolecular network polymer and its application for the detection of alkyl iodides with differentiation capabilities from aromatic iodides
(Royal Society of Chemistry, 2021) Ravi Prakash Behere; Rajlaxmi; Neelam Gupta; Susmita Roy; Ram Nayan Gautam; Manoj Kumar Bharty; Chanchal Chakroborty; Biplab Kumar Kuila
Here, we have demonstrated a luminescent network polymer through a H-bond cross-linking strategy by connecting poly(4-vinyl pyridine) chains with perylene diimide (PDI) cross-linker. The formation of a network structure through hydrogen bonding is successfully proved from the combined study of FTIR, NMR, XRD, and viscosity. The XRD study indicates improved crystallinity with an increased number of sharp reflection peaks, whereas the AFM study reveals self assembly into fibrils and sphere-like nanostructures. These network polymers have been used for the first time for fluorometric detection of a range of commonly employed alkylating agents at low concentrations. Interestingly, the network polymer can also differentiate between alkyl iodides and aromatic iodides. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021.
Anti-cancer activities based on ZnII complex of potassium 5-thiophen-2-yl-[1,3,4]-oxadiazole-2-thiolate: Synthesis, crystal structure, photoluminescence study and Hirshfeld analysis
(Elsevier B.V., 2024) Suryansh Chandra; Shubham Jaiswal; Ankit Srivastava; Ram Nayan Gautam; Subash C. Gupta; Ram Dulare; M.K. Bharty
Recent advancements in developing the most suitable drug for humankind to cure cancer have paved the way to synthesize an alternative to platinum-based drugs. Herein, the synthesis of novel polymeric complex [Zn(thot)2]n (1) derived from potassium 5-thiophen-2-yl-[1,3,4]-oxadiazole-2-thiolate (Kthot) is reported. The synthesized ligand and complex were characterized by infrared, NMR, Mass and UV–vis. spectrometry. Moreover, single-crystal X-ray analysis revealed the polymeric nature of the [Zn(thot)2]n (1). Complex 1 is stabilized via various types of intermolecular interactions. The intermolecular interaction found in complex 1 was further investigated through Hirshfeld surface analysis. Emission spectra data showed that complex [Zn(thot)2]n (1) exhibits higher fluorescent intensity than Kthot. The cytotoxicity of complex 1 and Kthot was evaluated against MDA-MB-231 breast cancer cells, which was determined by measuring mitochondrial dehydrogenase activity using MTT as substrate. The result showed that they both suppressed the viability of cancer cells. Moreover, complex 1 was found to be more effective than ligand salt Kthot. The IC50 value for complex 1 was found around 37.43 μM whereas for Kthot it is 69.24 μM which suggests that complex 1 reduces the cell viability more effectively in comparison to the ligand salt. © 2024 Elsevier B.V.
Anticancer evaluation of Co(III) complex derived from 1-isonicotinoyl-4-(4-nitrophenyl)-3-thiosemicarbazide: Structural characterization, photophysical, and Hirshfeld studies
(Elsevier B.V., 2025) Ram Nayan Gautam; Alok Shukla; Suryansh Chandra; Sundeep Kumar; Arbind Acharya; Mamata K. Singh; Ray Jay Butcher; Manoj Kumar Bharty
A new cationic complex, [Co((intph)(en)2]Cl, derived from the 1-isonicotinoyl-4-(4-nitrophenyl)-3-thiosemicarbazide (H2intph), is reported. The synthesized ligand and its corresponding Co(III) complex were successfully characterized by applying FT-IR and UV–visible spectroscopic techniques and single crystal ray diffraction data. Molecular geometries of the ligand and its Co(III) complex were accurately determined from their respective X-ray crystallographic analysis. The ligand and [Co((intph)(en)2]Cl crystallize in Triclinic and monoclinic systems with space groups P-1 and P 21/n, respectively. The crystal structures of H2intph and [Co((intph)(en)2]Cl are stabilized by weak C-H⋯O, N-H⋯O, and C-H⋯Cl hydrogen bonding interactions. Hirshfeld surface analysis was accomplished to investigate intermolecular hydrogen bonding interactions found in ligand H2intph and [Co((intph)(en)2]Cl. The cytotoxicity of the ligand and the complex [Co((intph)(en)2]Cl was assessed for their anticancer potential against human glioblastoma (U87) and Dalton lymphoma (DL) cell lines. The complex exhibited IC50 values of 100 μg/mL for U87 cells and 120 μg/mL for DL cells, indicating the concentration at which 50 % of cell viability was inhibited. In comparison, the ligand was less effective in the MTT assay against both U87 and DL cells. These results suggest that the complex [Co((intph)(en)2]Cl significantly reduces glioblastoma cell viability. Treatment with the complex induced cell death through both apoptotic and necrotic pathways, as evidenced by Hoechst/PI double staining. Additionally, there was an increase in intracellular reactive oxygen species (ROS), highlighting the role of oxidative stress in the anticancer activity of the [Co((intph)(en)2]Cl complex. Furthermore, fluorescence studies were carried out which revealed the order of fluorescence behaviors between the ligand and the Co(III) complex to be Co(III) complex > H2intph. © 2024 Elsevier B.V.
Comparative analysis of edible oils classification using Fourier transform infrared and fluorescence spectroscopy coupled with chemometrics
(Academic Press Inc., 2024) Kunal Shiv; Anupam Singh; Lal Bahadur Prasad; Ram Nayan Gautam; M.K. Bharty; Triparna Das
The classification and identification of various edible oils by different spectroscopic techniques coupled with chemometrics were reported. The practices of mislabeling and adulteration have been commonly practised for economic benefits by manufacturers and vendors. Chemometrics is applied for the comparative study of the classification of eight different edible oils using datasets obtained from fluorescence and Fourier-transform infrared spectroscopy (FTIR). The FTIR and fluorescence spectra datasets of 108 sample readings of eight edible oils were used. The principal component analysis (PCA), and support vector machine (SVM) were implemented to process these data and discriminate edible oils, respectively. PCA showed a clustering trend of all the edible oils in orthogonal space. The accuracy rate of the training and prediction dataset was estimated after SVM analysis. The classification report of the training and prediction dataset showed an accuracy of 100% for fluorescence spectroscopy, whereas, for the FTIR dataset, it was 100% for the training set and 93% for the prediction set. This study showed that fluorescence-SVM emerges as the slightly superior choice for the classification of eight types of edible oils, due to its higher test accuracy. © 2024 Elsevier Inc.
Dithiocarbamate-based novel anti-histaminic agents: synthesis, characterization, crystal structure and thermal study
(Royal Society of Chemistry, 2024) Anupam Singh; Rajesh Kumar; Riya Patel; None Trishna; Ram Nayan Gautam; M.K. Bharty; Lal Bahadur Prasad
A new N-(4-fluorobenzyl) N-(pyridin-2-ylmethyl) dithiocarbamate ligand (fbpm) having structural similarity to clinically approved antihistaminic drugs (viz. pheniramine, chlorpheniramine, and brompheniramine) and its four metal complexes [Co(fbpm)3] (1), [Ni(fbpm)2] (2), [Cu(fbpm)2] (3), and [Zn(fbpm)2] (4) were successfully synthesized and characterized by various techniques i.e. elemental analysis, FT-IR spectroscopy, HR-MS, NMR spectroscopy, and absorption and emission spectroscopy. Furthermore, complexes 1 and 2 were characterized by single crystal X-ray diffraction. Complex 1 adopts distorted octahedral geometry around the Co(iii) center while complex 2 adopts distorted square planar geometry around the Zn(ii) center. X-ray data also showed various weak intermolecular C-H⋯F and C-H⋯N hydrogen bonding interactions leading to supramolecular architectures in complexes 1 and 2. The thermal decomposition study of complexes 1-4 analyzed by TGA shows that they are thermally stable up to 150 °C and also gives strong evidence for the formation of respective metal sulfides at higher temperatures. The antihistaminic activity of the ligand (fbpm) and its complexes 1-4 was examined against clonidine and haloperidol-induced catalepsy in Swiss albino mice of either gender in an in vivo animal model. The result shows that these synthesized compounds have antihistaminic potential to inhibit clonidine-induced catalepsy and may be targeted for different allergic conditions. Complex 3 showed maximum reduction in clonidine-induced catalepsy after 180 minutes of treatment when compared with the induced control. © 2024 The Royal Society of Chemistry.
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.
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