Structural, spectral and theoretical features of mono and di-substituted novel hydrazones: In vitro antibacterial and anticancer implications

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141664 - 141664

Published: Feb. 1, 2025

Language: Английский

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Synthesis, characterization and theoretical studies of three similar nickel (II) complexes: Biological and photocatalytic applications

Polyhedron, Journal Year: 2025, Volume and Issue: unknown, P. 117499 - 117499

Published: March 1, 2025

Language: Английский

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Exploring anticancer and antibacterial activities of two self-assembling units: Band gap calculations, DFT studies, and polymorphism of a carbohydrazone ligand

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1316, P. 138930 - 138930

Published: June 12, 2024

Language: Английский

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Synthesis, Characterization, Band gap calculation, DFT study and Biological implication of Two Nitrogen-rich Proligands: Polymorphic Crystal Structures and Hirshfeld surface analyses of a Thiocarbohydrazone

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139857 - 139857

Published: Aug. 30, 2024

Language: Английский

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Three Novel Schiff Bases Based on Ninhydrin: Synthesis, Characterization, DFT, Anticancer, Antibacterial and Molecular Docking Studies

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141497 - 141497

Published: Jan. 1, 2025

Language: Английский

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Coumarin based Schiff base proligands as promising antioxidant, antibacterial and anticancer agents: DFT and molecular docking correlations

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141650 - 141650

Published: Feb. 1, 2025

Language: Английский

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Nickel(II) Complexes of Benzoylpyridine Diaminoguanidinedihydrazone via In Situ One‐Pot Method: Structural, Spectral, and Catalytic Studies

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 14, 2025

ABSTRACT Seven Ni(II) complexes ( 1 – 7 ) designed from a new nitrogen‐rich ligand 1,3‐bis(phenyl(pyridin‐2‐yl)methylideneamino)guanidine hydrochloride (H 3 L‧ HCl) are reported. The were synthesized using in situ one‐pot method and characterized by elemental analyses, FT‐IR, Far‐IR, electronic solution‐phase spectra, solid‐state diffuse reflectance spectra (UV‐DRS), conductivity measurements, room temperature magnetic moment calculations. structures of H HCl complex confirmed via SCXRD analysis. Additionally, 4 on crystallization yielded mononuclear complex, [Ni(H 2 L)]Cl‧ 2H O 4a ), which was molecular packing the compounds is affected counter anions stabilized various noncovalent interactions within crystal lattice, analyzed quantitatively Hirshfeld surface band gaps indicate semiconductor characteristics, evaluated experimentally subsequently DFT catalytic investigation reveals that facilitates cinnamyl alcohol conversion 90% with selectivity 92% for cinnamaldehyde under optimal reaction conditions 80°C 24 h, employing TBHP decane as oxidizing agent. Similarly, all other also found to exhibit comparable conversions range 81%–91% conditions. Furthermore, silico docking studies demonstrated binding affinity SARS‐CoV‐2 main protease active site (M pro makes them suitable candidates further biological exploration.

Language: Английский

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Single Crystal X-Ray Diffraction Analysis, Spectroscopic Measurement, Quantum Chemical Studies, Antimicrobial Potency and Molecular Docking Study of a New Cadmium Compound as a Potential Candidate for Therapeutic Antibacterial Drug Development

Published: Jan. 1, 2024

In this study, we present the synthesis, characterization, and antibacterial properties of a cadmium complex using experimental methods, X-Ray diffraction, density functional theory (DFT), molecular docking techniques, aiming to bolster its effectiveness against bacterial infections.The synthetized compound crystallizes in P21/c space group. The structure is made up layers Cd (II) bridged by terminally bound thiocyanate-N ligand thiocyanate-S achieving distorted MN3S3 octahedral surroundings around metal center. result geometry optimization reveals that, theoretical bond lengths Cd-complex are considered short as appear within range 1 2 Ǻ. addition study Ultra-Violet behavior which high optical property. calculated values Mos (HOMO-LUMO) quantum descriptors parameters indicates stability Eg value relatively (7.3906 eV) with electrophilicity index (ꞷ = 25.9563 affirm MOs result. intramolecular hyper-conjugative interactions highest stabilization energies E(2) from Lone pair (Lp) bonding orbital pi(π*) antibonding (The total Lp π* ∑E(2) 187.19 kcal/mol.). Vibrational spectroscopy was carried out confirm conformation structure. N-H, C-H C=N stretching vibrations have been theoretically identify their respective frequencies new Cd_complex. N-H vibration span 3353.58 3603.03 cm-1, Cd_complex showcase Sp2 3067.12 3151.00 cm1 reflects 1778.95 2335.51 cm-1. vibrational frequences align perfectly reported literatures, although there slight deviation due different chemical environments group such as; Cd-N=C, S-C=N, N=C=N. UV-visible showed transparencies titled add confirmation electronic transition. thermal analysis used crystal stability. were determined some bacteria, docked two proteins compared conventional drug "tetracycline". When interacted 6ehc, binding affinity -4.2 kcal/mol observed, accompanied formation four hydrogen bonds. These bonds involved three amino acid residues, namely A: GLY 122, TYR 120, ASN 123, shortest length 2.50 Å. Conversely, tetracycline exhibited higher -7.8 forming five Although specific acids not fully elucidated, ARG 220 253 identified, 1.99 Moving interaction 5xnw, formed single -4.1 kcal/mol, engaging THR80 at 3.27 contrast, demonstrated stronger -7.9 A:ASP212, LYS 81, VAL85, A:ASP 232, 2.14 Nonetheless, exhibits greater affinities contrast

Language: Английский

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Single Crystal, Spectroscopic Measurement, Quantum Chemical Studies, and Antimicrobial Potency of a new Cadmium Compound as a Potential Candidate for Therapeutic Antibacterial drug Development

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 28, 2024

Language: Английский

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Syntheses, crystal structures and fluorescence properties of zinc(II) and cadmium(II) complexes based on 2-phenoxyaniline Schiff base

Transition Metal Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 22, 2024

Language: Английский

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