Synthesis, spectroscopic findings, SEM/EDX, DFT, and single-crystal structure of Hg/Pb/Cu–SCN complexes: In silico ADME/T profiling and promising antibacterial activities

Majumdar, Dhrubajyoti; Philip, Jessica Elizabeth; Dubey, Amit; Tufail, Aisha; Roy, Sasanka

doi:10.1016/j.heliyon.2023.e16103

Cited by 23 publications

(11 citation statements)

References 53 publications

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“…We performed a SEM experiment on our prepared complex, shown in Figure S5. The SEM figures in the complex directly exhibited the morphology of distributed overlapping sheets, in agreement with other complexes reported in the literature …”

Section: Resultssupporting

confidence: 90%

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l-Isoleucine-Schiff Base Copper(II) Coordination Polymers: Crystal Structure, Spectroscopic, Hirshfeld Surface, and DFT Analyses

Chavez-Urias,

López-González,

Plascencia-Martínez

et al. 2023

ACS Omega

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A new copper(II) coordination polymer was synthesized from the L-isoleucine-Schiff base and characterized by elemental analysis, Fourier transform infrared (FT-IR) spectroscopy, ultraviolet− visible (UV−vis) spectroscopy, single-crystal X-ray diffraction (XRD) analysis, electronic paramagnetic resonance, and thermogravimetric analysis. XRD analysis confirmed the square planar coordination geometry of metallic centers and a zipper-like polymer structure. Vibrational, electronic, and paramagnetic spectroscopies and thermal analysis were consistent with the crystal structure. A Hirshfeld surface (HS) and density functional theory (DFT) analyses were employed to gain additional insight into interactions responsible for complex packing. The quantitative examination of two-dimensional (2D) fingerprint plots revealed, among other van der Waals forces, the dominating participation of H•••H and H•••Cl interactions in the molecular packing. The use of computational methods provided great help in detailing the supramolecular interactions occurring in the crystal, which were mainly van der Waals attractions. The electronic transition analysis helped corroborate the electronic transitions observed experimentally in the absorption spectrum. The frequency and vibrational mode analysis gave a deeper insight into the characterization of the CuL CL complex.

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Section: Resultssupporting

confidence: 90%

“…The SEM figures in the complex directly exhibited the morphology of distributed overlapping sheets, in agreement with other complexes reported in the literature. 33 2.7. Electronic Spectra.…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

l-Isoleucine-Schiff Base Copper(II) Coordination Polymers: Crystal Structure, Spectroscopic, Hirshfeld Surface, and DFT Analyses

Chavez-Urias,

López-González,

Plascencia-Martínez

et al. 2023

ACS Omega

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“…Conversely, “Softness,” inversely related to hardness, illustrates reactivity, with (9) exhibiting the highest softness, indicating increased reactivity. Compound (7) is notably the most electrophilic, indicating a strong tendency to accept electrons 15,46 …”

Section: Resultsmentioning

confidence: 99%

“…In Figure 7, the blue color‐coded region signifies the most positive electrostatic potential, pinpointing an electron‐deficient zone 44 . Conversely, the red color‐coded region represents the most electronegative potential, highlighting an electron‐rich domain 14,46 …”

Section: Resultsmentioning

confidence: 99%

Thiosemicarbazone ligands based transition metal complexes: A multifaceted investigation of antituberculosis, anti‐inflammatory, antibacterial, antifungal activities, and molecular docking, density functional theory, molecular electrostatic potential, absorption, distribution, metabolism, excretion, and toxicity studies

Kumar,

Devi,

Dubey

et al. 2024

Applied Organom Chemis

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Infectious diseases have held a prominent place in the history of humanity, shaping societies, influencing medical advances, and affecting the lives of individuals on a global scale and are caused by a variety of pathogens that lead to a wide range of illnesses. Among this diverse group of ailments, tuberculosis (TB), inflammatory conditions, and various bacterial and fungal diseases stand out as major challenges that have long plagued humanity. Thus, the aim of this research is delve a significant combatting agent against TB, inflammation, bacterial and fungal deformities. To explore the above facts and to examine the therapeutic potential, the previously synthesized thiosemicarbazones (1–2) and their Co (II), Ni (II), Cu (II), Zn (II) complexes (3–10) of benzaldehydes and 4‐(4‐ethylphenyl)‐3‐thiosemicarbazide were proposed for in vitro investigation by microplate Alamar Blue, bovine serum albumin, and serial dilution methods. The compound (10) demonstrates almost double effectiveness in controlling TB dysfunction (minimum inhibitory concentration [MIC] value 0.006 ± 0.001 μmol/mL), surpassing streptomycin, whereas (6) and (9) have comparable TB inhibition efficacy to streptomycin. The compound (10) also has the highest potency for inflammation (6.75 ± 0.09 μM), bacterial (0.0066 μmol/mL), and fungal (0.0066 μmol/mL) ailments among the tested compounds with comparable inhibition abilities to their respective standard drugs. Moreover, molecular docking (targeting the PDB ID 6H53 and 1CX2 proteins), density functional theory (DFT), molecular electrostatic potential (MESP), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluations were performed against the highly efficient ligand (2) and its complexes (7–10) to validate the in vitro results. In this endeavor, our aim is to actively participate in the continuous initiatives aimed at fighting infectious diseases and enhancing global health and overall well‐being.

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“…Lately, transitional metallic complexes that contain inorganic metallic ions and organic ligands are in focus due to their structure diversity, but more so due to their multiple applications for instance anti-tumor and anti-bacterial activities, insulin mimetic activity, luminescent characteristics, catalytic activity, magnetism, DNA conjugation characteristics, adsorption and removal of harmful substances, as well as gas adsorption capabilities. [4][5][6][7][8][9][10][11][12][13][14][15] As is commonly known, the structural diversity and active characteristics of metal-organic complexes greatly rely on the selection of metal atoms and organic ligands employed, and reaction mechanism used to obtain the complexes. Therefore, the logical selection of organic ligands and the choice of appropriate metal ions take a crucial part in getting CPs having the required characteristics.…”

Section: Introductionmentioning

confidence: 99%

Hydrogels Loaded with Atorvastatin‐Metal Organic Framework Have a Preventive Effect on Coronary Heart Disease

Bai,

Jiang,

et al. 2023

Chemistry & Biodiversity

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In the research, a new three‐dimensional coordination polymer was synthesized by solvothermal method based on the metal ligand LCu=[Cu(2,4‐pydca)2]2− (2,4‐pydca=pyridine‐2,4‐dicarboxylate) and alkaline‐earth ion CaII with chemical composition {[Ca(H2O)2][LCu]⋅DMSO ⋅ 2H2O}n (1) (DMSO=dimethyl sulfoxide). The complex 1 was characterized soundly by Fourier transform infrared (FT‐IR) spectroscopy, elemental analysis (EA), single‐crystal X‐ray diffraction (SCXRD) and thermogravimetric analysis (TGA). Using atorvastatin as drug model, carboxymethyl chitosan and calcium alginate as raw materials, a new type of metal gel particles was prepared. The microstructure of the gel was observed by scanning Electron Microscope (SEM) and its modulation effect on the activity of human cardiomyocytes was evaluated. The results show that the gel particles presented a three‐dimensional porous structure and were able to significantly up‐regulate the cell activity of human cardiomyocytes, which is expected to develop the metal gel particles into drugs for the treatment of coronary heart disease.

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Synthesis, spectroscopic findings, SEM/EDX, DFT, and single-crystal structure of Hg/Pb/Cu–SCN complexes: In silico ADME/T profiling and promising antibacterial activities

Cited by 23 publications

References 53 publications

l-Isoleucine-Schiff Base Copper(II) Coordination Polymers: Crystal Structure, Spectroscopic, Hirshfeld Surface, and DFT Analyses

l-Isoleucine-Schiff Base Copper(II) Coordination Polymers: Crystal Structure, Spectroscopic, Hirshfeld Surface, and DFT Analyses

Hydrogels Loaded with Atorvastatin‐Metal Organic Framework Have a Preventive Effect on Coronary Heart Disease

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