Yazar "Nath, Sourav" seçeneğine göre listele

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    A novel tetrazole-1,8-naphthyridine-amide hybrid: First structurally characterized tetrazolo[1,5-a]-derivative of naphthyridines with a luminescence activity, potency against COVID-19, and anticancer activity
    (Elsevier, 2025) Adhikari, Suman; Nath, Sourav; Sen, Tanushree; Raza, Rameez; Sahin, Onur; Eftekhari-Sis, Bagher; Mahmoudi, Ghodrat
    This contribution is devoted to a novel tetrazole-1,8-naphthyridine-amide hybrid N-(tetrazolo[1,5-a][1,8] naphthyridin-8-yl)butyramide (1), which was produced from N-(7-chloro-1,8-naphthyridin-2-yl)butyramide by reacting with NaN3. In the crystalline state, molecules of 1 exhibited C-H center dot center dot center dot O intramolecular bonds and produced a 1D chain through N-H center dot center dot center dot N and C-H center dot center dot center dot N contacts. Chains produce a supramolecular 2D layer due to pi center dot center dot center dot pi interactions. In the UV-vis spectrum, 1 exhibits bands up to similar to 360 nm and is emissive with a broad band from about 335 to 450 nm, with the maximum at 365 nm. Fine features of 1 were revealed using the density functional theory (DFT) calculations in water. The computed geometrical parameters are in accordance with the experimental values. The frontier electronic orbitals were found on the molecule except for the propyl fragment, and 1 was determined as a strong electrophile. The computed absorption, distribution, metabolism, elimination and toxicity (ADMET) features predicted positive gastrointestinal absorption (GA) activity and negative human blood-brain barrier (BBB) property of 1. Compound 1 in silico tested to inhibit some of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) proteins. Papain-like protease (PLpro) and Nonstructural protein 3 (Nsp3_range 207-379-MES) were established to interact with 1 more efficiently. The PLpro complex with 1 exhibits a ligand efficiency scores for a Hit. The present study also delved into elucidating the cytotoxic potential of compound 1 in Dalton's Lymphoma (DL) malignant cancer cell lines, aiming to explore its anticancer efficacy. Furthermore, this investigation extends its purview to scrutinize the cytotoxicity profile of the aforementioned compound on normal peripheral blood mononuclear cells (PBMCs), thus enabling a comprehensive comparative analysis of cellular responses under both neoplastic and non-neoplastic cell lines.
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    Insights into Supramolecular Networks Engineered via Tetrel and Hydrogen Bonding Interactions in Hemidirected Lead(II) Complexes
    (Amer Chemical Soc, 2025) Bhattacharjee, Tirtha; Nath, Sourav; Roy, Subhadip; Gomila, Rosa M.; Sahin, Onur; Kaminsky, Werner; Frontera, Antonio
    In this study, we explore the role of tetrel bonds (TtBs) and hydrogen bonds (H-bonds) in directing supramolecular crystal packing via self-assembly in two lead(II) chelates: [Pb(tren)(i-mnt)] (1) and [Pb4(tetraen)2(i-mnt)4] (2) [i-mnt -2 = 1,1-dicyanoethylene-2,2-dithiolate, tren = diethylene triamine, and tetraen = tris(2-aminoethyl)amine]. Both complexes were synthesized and isolated, and their solid-state structures were determined through single-crystal X-ray diffraction analysis. The secondary ligands (tren, tetraen) influence the coordination pattern of i-mnt -2 toward the Pb2+ center, generating diverse asymmetric geometries. Complex 1 is a vacant octahedral chelate, while complex 2 is a cocrystalline aggregate of crystallographically independent two cationic [Pb(tetraen)]+2 and two anionic [Pb(i-mnt)2]-2 inversion twins, each displaying seesaw geometry. These hemidirected lead(II) complexes with aliphatic ligands are the first of their class that display PbS, PbN TtB type secondary interactions in self-assembly processes, building homo- and heterodimers. Apart from TtBs, N-HN, N-HS, C-HN, and C-HS type H-bonds also engineer the supramolecular networks, generating diverse chain and ring geometry with requisite stability. DFT calculations and quantum theory of atoms-in-molecules analyses explored the nature of TtBs between hemidirected Pb(II) and the thiolate/cyano end of i-mnt -2 in formed dimers and their pivotal role in stabilizing and elucidating the electronic architecture of dimers. In addition, Hirshfeld surface analysis corroborates with X-ray and DFT results, exploring the existence of TtBs, H-bonds, and other noncovalent interactions that assist in the construction of stable supramolecular networks.
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    Zinc(II) coordination compound with N ′-(pyridin-2-ylmethylene) nicotinohydrazide: Synthesis, crystal structure, computational and cytotoxicity studies
    (Elsevier Science Inc, 2024) Adhikari, Suman; Nath, Sourav; Kansiz, Sevgi; Balidya, Nabajyoti; Paul, Anirban Kumar; Dege, Necmi; Sahin, Onur
    In this work, we report on the synthesis of a novel zinc(II) coordination compound [ZnL 2 ] ( 1 ), which was readily obtained from the reaction of Zn(OAc) & sdot; 2H 2 O and N ' -(pyridin-2-ylmethylene)nicotinohydrazide ( HL ) in methanol. Recrystallization of 1 from dimethylformamide under ambient conditions allowed to produce yellow blocklike crystals of 1 & sdot; H 2 O. Complex 1 & sdot; H 2 O was characterized by FT-IR and 1 H NMR spectroscopy, while its optical properties were studied by UV - vis and spectrofluorimetry in methanol. The crystal structure of the title complex was revealed by single crystal X-ray diffraction and further explored in detail by the Hirshfeld surface analysis. Theoretical investigations based on the DFT calculations have also been applied to show the electronic properties of complex 1 . The antitumor activities of the parent ligand HL and complex 1 were studied using Dalton ' s lymphoma malignant cancer model. Both compounds were found to induce concentration -dependent cytotoxicity and apoptotic cell death, leading to a decrease in cell viability, body weight, and tumor volume in mice with the superior activity of complex 1 over HL . Mice treated with complex 1 demonstrated an increase in life span with a survival period of 23 days. Finally, using a molecular docking approach, we have probed complex 1 to inhibit the recombinant mouse tumor -necrosis factor alpha (mTNF).