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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 B.V., 2025) Adhikari, Suman; Nath, Sourav; Sen, Tanushree; Raza, Rameez; Şahin, Onur; Eftekhari Sis, Bagher; Mahmoudi, Ghodrat; Borah, Pranab; Verma, Akalesh Kumar; Safin, Damir A.
    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···O intramolecular bonds and produced a 1D chain through N–H···N and C–H···N contacts. Chains produce a supramolecular 2D layer due to π···π interactions. In the UV–vis spectrum, 1 exhibits bands up 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. © 2024 Elsevier B.V.
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    Supramolecular assemblies of Zn(II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studies
    (Elsevier, 2024) Bhattacharjee, Tirtha; Nath, Sourav; Baildya, Nabajyoti; Das, Alakesh; Pathak, Surajit; Molins, Elies; Mahmoudi, Ghodrat; Verma, Akalesh Kumar; Borah, Pranab; Adhikari, Suman
    In this article, synthesis of the novel zinc(II) complex [Zn(tren)(i-mnt)] from diethylenetriamine (tren) and 1,1dicyano-2,2-ethylenedithiolate di-potassium salt (K2i-mnt) has been presented and characterized by spectroscopic methods. The trigonal bipyramidal geometry of [Zn(tren)(i-mnt)] in solid state has been confirmed by Xray diffraction analysis where stacked assembly of parallel chains interlinked by N-H & ctdot;S, N-H & ctdot;N, and C-H & ctdot;N type hydrogen bonds observed in 3D supramolecular packing. Hirshfeld Surface (HS) optimizations show prominent N & ctdot;H/H & ctdot;N (32%), S & ctdot;H/H & ctdot;S (21%), and C & ctdot;H/H & ctdot;C (18.5%) interactions that well corroborate with X-ray data. Moreover, Density Functional Theory (DFT) at B3LYP/6-31 g(d) and LMKLL/DZDP basis sets have been used to ascertain geometry and long-range interactions in the complex. In addition, DNA-binding analysis has been assessed by inspecting its binding capability to calf-thymus DNA (CT DNA) and cytotoxic effects of the complex, and K2i-mnt were investigated against Dalton's Lymphoma (DL) malignant cancer cells to assess their anticancer activity. The molecular docking study shows that the complex has a better binding affinity for 3DK8 (Protein Data Bank ID), leading to a higher inhibition constant and interactions.
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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; Kansız, Sevgi; Balidya, Nabajyoti; Paul, Anirban Kumar; Dege, Necmi; Şahin, Onur; Mahmoudi, Ghodrat; Verma, Akalesh Kumar; Safin, Damir A.
    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).