Assessment of the electrostatic binding of ferrocenylmethyl-nitroaniline derivatives to DNA: A combined experimental and theoretical study

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1308, P. 138386 - 138386

Published: April 25, 2024

Language: Английский

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Anti-Diabetic, Anti-Bacterial and Anti-Oxidant Potential of New Biologically Active Thiazole-Derivatives: Experimental and Molecular Docking Studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139482 - 139482

Published: July 31, 2024

Language: Английский

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Novel sulfonamides unveiled as potent anti-lung cancer agents via tumor pyruvate kinase M2 activation

RSC Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 15(9), P. 3070 - 3091

Published: Jan. 1, 2024

This rational pursuit led to the identification of a novel sulfonamide derivative as potent anti-lung cancer (LC) compound. Considering these results, we synthesized 38 derivatives with diverse skeletal structures.

Language: Английский

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Imidazole-based fluorescent probes: concomitant effects of N1 substitution and lone pair on selective recognition of picric acid

New Journal of Chemistry, Journal Year: 2023, Volume and Issue: 47(7), P. 3524 - 3534

Published: Jan. 1, 2023

A series of imidazole-based luminophores with N1-functionalization have been synthesized for selective recognition nitroaromatic compounds.

Language: Английский

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Acetylacetone and imidazole coordinated Re(I) tricarbonyl complexes: Experimental, DFT studies, and molecular docking approach

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 6, P. 100165 - 100165

Published: Jan. 20, 2023

Language: Английский

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Reactivity and Structural Investigation of Tetrahydroneoprzewaquinone A as an Anti-Inflammatory Agent: An Experimental and Molecular Modeling Perspective

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(7), P. 4759 - 4783

Published: Sept. 20, 2023

AbstractThis intriguing study aimed to explore the reactivity and structural investigation of (3R,3′R)-2,2′,3,3′-tetrahydroneoprzewaquinone A (THNPQ A) as a potential anti-inflammatory agent. Substantially, electronic properties were investigated using LanL2DZ, 6-311++G (d,p), STO-3G basis sets, with electronegativity values 7.9816, 6.3038, 5.0166 eV, respectively. The natural bond orbital (NBO) analysis calculations optimization energies revealed that LanL2DZ had highest stabilization energy (526.65 kcal/mol) for interaction between πC8-C9 πC3-C4. Regarding nonlinear optical (NLO) properties, (d,p) exhibited averaged polarizability first-order hyperpolarizability values, while anisotropies Δtotal followed order (65.2054 a.u.) > (42.8782 (29.9349 a.u.). Analysis density states (DOS) contribution showed peaks at both occupied molecular (HOMO) (–0.5 lowest unoccupied (LUMO) (0.00 condensed dual descriptors indicated minimal variations in fA– fA+ an increase ΔfA, fA–, following (d,p). sites nucleophilic attack identified O11, O12, O36, O37, which set. Empirical evidence from vitro inhibition assays unequivocally validates potent activity THNPQ A. Particularly noteworthy is its exceptional binding affinity, surpassing diclofenac. By establishing conventional hydrogen bonds glycine COX-I histidine COX-II, exhibits remarkable effective agent combating inflammation. These findings boldly emphasize promising therapeutic prospects field treatment, positioning it compelling candidate further development.Keywords: Anti-inflammatoryDFTmolecular dockingin silicoCOX AcknowledgmentsWe acknowledge Centre High Performance Computing South Africa providing computational resources used this work.Author contributionsE.U. Ejiofor, E.C. Agwamba: conceptualization, design, supervision, editing; I. Benjamin: analysis, writing, manuscript final draft; E.F. Ahukwe R.U. Ukpanukpong: review; K.T. Maxwell I.U. Bassey: H. Louis: results editing, draft. A-L.E. Manicum: methodology, resources.Disclosure statementThere are no financial conflicts be declared by authors.

Language: Английский

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Triple Inhibition of SARS‐CoV‐2 by Rhenium(I) Acetylacetonato Tricarbonyl Phosphine Complexes: Structural Features, DFT Calculations, HS Analysis and In Silico Molecular Docking Study

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(40)

Published: Oct. 1, 2024

Abstract To gain insights into the activity of metal‐based drugs against SARS‐CoV‐2, five rhenium complexes, namely fac ‐[Re(CO) 3 (acac)(PPh 2 Cy)] (I), (acac)(PPhCy )] (II), (acac)(PCy (III), (acac)(P( m ‐tolyl) (IV), and p (V), with acac=acetylacetonato, PPh Cy=cyclohexyldiphenylphosphine, PPhCy =dicyclohexylphenylphosphine, PCy =tricyclohexylphosphine, P( =tri( ‐tolyl)phosphine, were docked in binding pockets main protease, spike glycoprotein, RNA‐dependent RNA polymerase. The resulting sites revealed potent SARS‐CoV‐2 inhibition, from formation classical N−H⋅⋅⋅O O−H⋅⋅⋅O hydrogen bonds, carbon C−H⋅⋅⋅O H‐bonds, hydrophobic contacts, as well non‐conventional interactions such weak C−H⋅⋅⋅N interactions, H⋅⋅⋅H, C⋅⋅⋅H/H⋅⋅⋅C, C⋅⋅⋅ lp / ⋅⋅⋅C ⋅⋅⋅ cation‐π π⋅⋅⋅π stacking targets’ pockets. Moreover, we have optimized molecular structures these compounds using DFT methods correlated them correspondingly to their crystal structures. We estimated evaluated associated frontier orbitals, global reactivity descriptors for which discussed compounds’ reactivity. also examined intermolecular by carrying out a Hirshfeld surface (HS) analysis, showed presence C−H⋅⋅⋅H−C, C−H⋅⋅⋅C non‐classical bonds stacking, π⋅⋅⋅ interactions.

Language: Английский

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Selenium-Priming mediated growth and yield improvement of turnip under saline conditions

International Journal of Phytoremediation, Journal Year: 2023, Volume and Issue: 26(5), P. 710 - 726

Published: Sept. 27, 2023

AbstractSalt toxicity is one of the foremost environmental stresses that declines nutrient uptake, photosynthetic activity and growth plants resulting in a decrease crop yield quality. Seed priming has become an emergent strategy to alleviate abiotic stress improve plant growth. During current study, turnip seed with sodium selenite (Na2SeO3) was investigated for its ability mitigate salt stress. Turnip (Brassica rapa L. var. Purple Top White Globe) seeds primed 75, 100, 125 μML−1 Se were subjected 200 mM under field conditions. Findings research demonstrated declined germination, chlorophyll content, gas exchange characteristics B. seedling. Whereas, Se-primed showed higher germination rate which may be attributed decreased level hydrogen peroxide (H2O2) malondialdehyde (MDA) synthesis proline (36%) besides increased total (46%) applied plants. Higher expression levels genes encoding antioxidative activities (CAT, POD, SO,D APX) mitigated oxidative induced by toxicity. Additionally, treatment Na+ content enhanced K+ elevated K+/Na+ ratio treated The in-silico assessment revealed interactive superiority antioxidant enzymes including CAT, SOD, APX as compared chloride (NaCl). Computational study enzymes-Se enzymes-NaCl molecules also ameliorative potential through presence more Ramachandran-favored regions (94%) docking affinities (-6.3). studies molecular Na2SeO3, NaCl, ROS synthesizing (receptors) cytochrome P450 (CYP), lipoxygenase (LOX), xanthine oxidase (XO), confirmed rapa. Ca, P, Mg, Zn nutrients uptake 100 seedlings helped adjust stomatal conductivity (35%) intercellular CO2 concentration (32%), (41%) enhancement attributes. More number per (6%), weight (115 gm) root length (17.24 cm), diameter (12 cm) well (9%tons ha−1) recorded salinity judiciously advocate alleviation improvement rapa.STATEMENT OF NOVELTYAccording our best knowledge, it first time Selenium have been evaluated regarding NaCl mitigation turnip. Salinity negatively affected physiochemical B.rapa.Seed stress.Selenium (Se) nutrition, plants.Selenium exhibited improved reduced content.Keywords: Antioxidant rapaGene expressionSeROS receptorssalt

Language: Английский

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Remarkable Effects of a Rhenium(I)-diselenoether Drug on the Production of Cathepsins B and S by Macrophages and their Polarizations

Current Pharmaceutical Design, Journal Year: 2023, Volume and Issue: 29(30), P. 2396 - 2407

Published: Aug. 1, 2023

Background/Objective: Tumor-associated macrophages (TAMs) produce an excessive amount of cysteine proteases, and we aimed to study the effects anticancer rhenium(I)-diselenoether (Re-diSe) on production cathepsins B S by macrophages. We investigated effect Re-diSe lipopolysaccharides (LPS) induced M1 macrophages, or interleukin 6 (IL-6) M2 Methods: Non-stimulated prestimulated murine Raw 264 human THP-1 were exposed increasing concentrations drug (5, 10, 20, 50 100 μM) viability was assayed MTT assay. The proteases evaluated ELISA tests, number expression CD80 CD206 biomarkers. binding with GSH as a model thiol-containing protein studied mass spectrometry. Results: A dose-dependent decrease in observed There no non-stimulated cells. dramatic increase both cells, significantly decreased had Re atom thiols clearly demonstrated. Conclusion: treated could be related upon their thiol residues atom.

Language: Английский

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Molecular structure, spectroscopy, molecular docking, and molecular dynamic studies of tetrahydroneoprzewaquinone as potent cervical cancer agent

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 238(2), P. 363 - 400

Published: Dec. 13, 2023

Abstract Cervical cancer is one of the most prevalent cancer-related diseases, causing accelerated morbidity and mortality rates in low-income countries African states. This study explores potential (3 R ,3′ )-2,2′,3,3′-tetrahydroneoprzewaquinone (TDN) as a treatment for cervical by investigating its structural molecular properties using modelling technique, which include; DFT, docking, dynamic simulation. The results are promising, with TDN demonstrating exceptional stability energy gap ( E g ) well through natural bond order analysis (NBO). π → σ* electronic transitions were found to contribute mainly molecule’s stability, an outstanding total stabilization (2) ). Docking exercises showed that binds more favorably pro-apoptotic receptor 4s0o stronger H-bond compared conventional DOX drug, interacted less effectively strongly anti-apoptotic protein, forming strong H-bond. Molecular dynamics simulations also revealed TDNʼs interaction protein (TDN_4S0o) was stable than standard drug (DOX_4s0o). plot indicated could interact both anti receptors, approximately 1 4 hydrogen bonds between TDN_1g5M respect each picosecond (ps) ranging from 0 1000 ps. In contrast, number fluctuated when (1g5M), 5 H-bonds. Overall, these suggest may be promising candidate treatment.

Language: Английский

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