An In-Silico Drug Designing Approach Attempted on a Newly Synthesized Co(II) Complex along with its Other Biological Activities: A Combined Investigation of both Experimental and Theoretical Aspects DOI
Sudarshan Pradhan, Dipu Kumar Mishra, Pritika Gurung

и другие.

Journal of Fluorescence, Год журнала: 2024, Номер unknown

Опубликована: Июль 20, 2024

Язык: Английский

Comprehensive Study on Synthesis, Quantum Chemical Calculations, Molecular Modeling Studies, and Cytotoxic Activities of Metal(II) Schiff Base Complexes DOI Creative Commons
Hatice Gamze Soğukömeroğulları, Bülent Dede, Dicle Sahin

и другие.

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 5, 2025

ABSTRACT In this study, mononuclear Ni(II), Cu(II), Zn(II), and Pd(II) complexes of a diimine molecule (H 2 L) were synthesized, their structures elucidated by NMR, FT‐IR, UV–Vis, ICP‐OES, molar conductivity, magnetic susceptibility, elemental analysis techniques. Stoichiometric spectroscopic data revealed that the have metal:ligand ratio 1:1 Schiff base coordinates with metal(II) ion via nitrogen atoms two imine groups oxygen anions phenolate moieties square planar geometry. The cytotoxic activity properties ligand its metal screened in distinct cancer cell lines: lung (A549) colon (DLD‐1). optimized molecular geometries, electrostatic potential diagrams, total density states plots, frontier orbitals H L all at ground level calculated using functional theory. LANL2DZ basis set containing effective core potentials for transition metals was used quantum chemical calculations. calculations supported geometry ions complexes. molecules to inhibit MLK4 kinase domain (PDB ID: 4UYA) involved progression examined docking study best inhibition belonged binding energy −10.8 kcal/mol. stability L–4UYA complex physiological media also confirmed dynamics simulation 100 ns.

Язык: Английский

Процитировано

1
Synthesis, spectroscopic characterization, DFT calculations, and antimicrobial studies of novel transition metal complexes of tridentate Schiff base ligand derived from o-vanillin DOI

Nitu Singh,

Nuha Abeer Khan,

Abu Taha

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141722 - 141722

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

1
Exploring the utilization of Schiff base metal complexes in biological settings: A review DOI

T. Arun,

Hemanth Phani Kumar,

Subramaniam Kamalesu

и другие.

Inorganic Chemistry Communications, Год журнала: 2024, Номер unknown, С. 113251 - 113251

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

6
Synthesis, spectral, antibacterial and NLO properties of organotin(IV) complexes of Thiosemicarbazones and Semicarbazones DOI
Har Lal Singh,

Jangbhadur Singh,

Sarita Khaturia

и другие.

Journal of Organometallic Chemistry, Год журнала: 2024, Номер 1015, С. 123206 - 123206

Опубликована: Май 31, 2024

Язык: Английский

Процитировано

5
Synthesis, spectral investigation and antimicrobial assay of 2-ethoxy-6-(((3-nitrophenyl)imino)methyl)phenol and its Co(II) and Cu(II) complexes DOI

V. Gomathi,

R. Rajaram,

Kavita Devi

и другие.

Опубликована: Апрель 4, 2025

Abstract In the present work, [Co2(EN-H)2Cl2] and [Cu2(EN-H)2Cl2] were synthesized using Schiff base, 2-ethoxy-6-(((3-nitrophenyl)imino)methyl)phenol [EN(3)], which is derived from 3-nitroaniline 3-ethoxysalicylaldehyde. The nature of bonding structural features base its complexes have been deduced molar conductance, FT-IR, electronic, 1H NMR, HRMS, fluorescence spectra. antimicrobial activities Co(II) Cu(II) investigated against Staphylococcus aureus, Escherichia coli, Aspergillus niger by agar-well diffusion method. Both exhibit substantial activities. displays significant activity compared to standard drug oxytetracycline amphotericin B, suggests it may be potential activity. efficiency order towards aureus EN(3) < [Cu2(EN-H)2Cl2]. case E. [Cu2(EN-H)2Cl2].The efficacy niger is From obtained results, arrived that proposed possess antimicrobial, as well antifungal

Язык: Английский

Процитировано

0
Synthesis, structural elucidation, and antibacterial activities of novel copper(II), cobalt(II), and nickel(II) complexes with a bidentate Schiff base ligand against pathogenic bacteria DOI

Nitu Singh,

Pradeep Kumar, Shaban Ahmad

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1321, С. 139874 - 139874

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

2
Unveiling the role of superalkali dopants in augmented nonlinear optical response of C13H10F12 Janus molecule – A DFT study DOI
Faiza Ahsan, Sehrish Sarfaraz, Khurshid Ayub

и другие.

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 185, С. 108995 - 108995

Опубликована: Окт. 12, 2024

Язык: Английский

Процитировано

1
An In-Silico Drug Designing Approach Attempted on a Newly Synthesized Co(II) Complex along with its Other Biological Activities: A Combined Investigation of both Experimental and Theoretical Aspects DOI
Sudarshan Pradhan, Dipu Kumar Mishra, Pritika Gurung

и другие.

Journal of Fluorescence, Год журнала: 2024, Номер unknown

Опубликована: Июль 20, 2024

Язык: Английский

Процитировано

0