Synthesis, structural investigation of Schiff base endowed organyltellurium(IV) complexes: biological activities, molecular docking, quantum chemical computations and ADMET prediction

Dalal, Mahak; Dubey, Amit; Antil, Nidhi; Tufail, Aisha; Garg, Sapana

doi:10.1007/s11164-023-05015-5

Cited by 8 publications

(2 citation statements)

References 72 publications

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“…Through DFT, global reactivity parameters [68,69] such as chemical potential (Pi/μ), chemical softness (S), chemical hardness (η) and electrophilicity index (ω), of the complexes analysed were computed using the energy of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbitals (LUMO) and are arranged in Table 5. In tellurium complexes decrease in value of energy gap firmly supports the binding framework.…”

Section: Global Reactivity Descriptorsmentioning

confidence: 99%

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

Bhardwaj,

Kumar,

Bendi

et al. 2024

Chemistry & Biodiversity

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Schiff bases are one of the important classes of organic compounds containing imine or azomethine functional groups with potential biological applications in medicinal chemistry. These bases played a significant role in developing inorganic, bioinorganic, and optical materials and coordination complexes. Nowadays, these compounds have attracted the scientific community's attention due to their ability to act as ligands in the formation of stable metal complexes with significant biological activity. In this connection, we have designed and synthesized some novel thiophene‐based organoltellurium (IV) complexes using a novel N‐((5‐methylthiophen‐2‐yl) methylene)‐2‐nitroaniline (5MTCONA) schiff base. The synthesized schiff base and organotellurium complexes were characterized with FT‐IR, Mass spectrometry, 1H NMR, 13C NMR, Powder XRD, and TGA. The in‐vitro pharmacological evaluation of these compounds has been carried out as antimicrobial and antioxidant agents. The theoretical studies (Semi empirical PM3 method, Molecular Docking, and ADMET) of all the compounds have also been carried out with Spartan‐14, Hex‐8.0., Swiss ADME software to support the experimental investigations and observed that both the results are in correlation with each other.

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Section: Global Reactivity Descriptorsmentioning

confidence: 99%

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

Bhardwaj,

Kumar,

Bendi

et al. 2024

Chemistry & Biodiversity

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“…Molecular docking studies are particularly crucial in simulating and predicting whether a drug is suitable for a specific protein and how it behaves within the body, offering insights into binding energy and binding affinity between the drug and protein. − DFT calculations have become indispensable in medicinal chemistry, establishing connections between electronic and structural properties such as highest occupied molecular orbital (HOMO), lowest-unoccupied molecular orbital (LUMO), binding energy, and dipole moment . The MESP technique provides valuable information about chemical hardness, chemical softness, electronegativity, and electrophilicity of the drug .…”

Section: Introductionmentioning

confidence: 99%

Synergistic Activity of Noble Trimetallic Nanofluids: Unveiling Unprecedented Antimicrobial Potential and Computational Insights

Maddheshiya,

Kumar,

Tufail

et al. 2024

ACS Appl. Bio Mater.

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Nanofluids hold significant promise in diverse applications, particularly in biomedicine, where noble trimetallic nanofluids outperformed their monometallic counterparts. The composition, morphology, and size of these nanofluids play pivotal roles in their functionality. Controlled synthesis methods have garnered attention, focusing on precise morphology, content, biocompatibility, and versatile chemistry. Understanding how reaction parameters such as time, reducing agents, stabilizers, precursor concentration, temperature, and pH affect size and shape during synthesis is crucial. Trimetallic nanofluids, with their ideal composition, size, surface structure, and synergistic properties, are gaining traction in antimicrobial applications. These nanofluids were tested against seven microorganisms, demonstrating a heightened antimicrobial efficacy. Computational analyses, including molecular docking, dynamics, density functional theory (DFT), molecular electrostatic potential (MESP) analysis, and absorption, distribution, metabolism, elimination, and toxicology studies (ADMET) provided insights into binding interactions, energy, reactivity, and safety profiles, affirming the antimicrobial potential of trimetallic nanofluids. These findings emphasize the importance of controlled synthesis and computational validation in harnessing the unique properties of trimetallic nanofluids for biomedical applications.

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Exploring the antimicrobial, antioxidant and cytotoxic activities of organyltellurium (IV) complexes incorporating 2‐hydroxy‐1‐naphthaldehyde schiff base ligand: Synthesis, spectroscopic investigations and theoretical studies

Dalal,

Devi,

Antil

et al. 2023

Applied Organom Chemis

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In this study, Schiff base ligand 1,1′‐((propane‐1,3‐diylbis [azaneylylidene]) bis (methaneylylidene))bis (naphthalen‐2‐ol) based Organyltellurium (IV) complexes were synthesized with formulae C32H27ClN2O3Te (5a)\C31H25ClN2O3Te (5b)\C32H27ClN2O3Te (5c)\ C39H34N2O4Te (5d)\ C37H30N2O4Te (5e)\ C39H34N2O4Te (5f) for acquiring a potential therapeutic agent. The synthesized compounds were characterized by ultraviolet–visible (UV–Vis), FT‐IR, 1H‐NMR, 13C‐NMR, mass spectrometry, molar conductance, elemental analysis, powder X‐ray diffraction and EDAX, which states that the tetradentate Schiff base ligand (HNDP) coordinated via oxygen and nitrogen atom with tellurium giving hexa‐coordinated tellurium (IV) complexes. The thermal features of the ligand and complexes were studied using thermal (TGA and DTG) technique. The biochemical behavior of the Schiff base and its complexes was assessed by examining their reactivity against various microbial strains, DPPH free radicals as well as normal and cancer cells. The complex 5c exhibited the highest inhibition activity against bacterial strains while complex 5f showed the strongest inhibition activity against fungal strains. Complexes 5e and 5f displayed the most effective suppression of DPPH free radicals. The results of in vitro cytotoxicity study revealed that complex 5a demonstrated moderate cytotoxic effect on the L929 cell lines. Complex 5c displayed a significant cytotoxic effect on the PC3 cell line. Moreover, complex 5a, 5c and 5e exhibited the best cytotoxic activity against the Saos‐2 cell line. Additionally, the structural forms of synthesized compounds were elucidated by DFT study. Furthermore, pharmacokinetic ADMET properties were estimated for their drug similarity behavior. The results advocate that complexes can be utilized as biological drugs.

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Synthesis, structural investigation of Schiff base endowed organyltellurium(IV) complexes: biological activities, molecular docking, quantum chemical computations and ADMET prediction

Cited by 8 publications

References 72 publications

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

Synergistic Activity of Noble Trimetallic Nanofluids: Unveiling Unprecedented Antimicrobial Potential and Computational Insights

Exploring the antimicrobial, antioxidant and cytotoxic activities of organyltellurium (IV) complexes incorporating 2‐hydroxy‐1‐naphthaldehyde schiff base ligand: Synthesis, spectroscopic investigations and theoretical studies

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