Fabrication, structural elucidation, theoretical, TD-DFT, vibrational calculation and molecular docking studies of some novel adenine imine chelates for biomedical …

AM Abu-Dief, NH Alotaibi, ES Al-Farraj… - Journal of Molecular …, 2022 - Elsevier
Coordination compounds of Ag (I), Cu (II), Ni (II), Fe (III) and VO (II) ions were synthesized
from the ligand 2-(((9H-purin-6-yl) imino) methyl)-4-bromophenol (ABS). Microanalysis …

Fabrication, structural elucidation of some new metal chelates based on N-(1H-Benzoimidazol-2-yl)-guanidine ligand: DNA interaction, pharmaceutical studies and …

AM Abu-Dief, RM El-Khatib, T El‐Dabea… - Journal of Molecular …, 2023 - Elsevier
New medicinally active chelates were prepared from Cu (II), VO (II), Ag (I) and Pd (II) ions
with N-(1H-Benzoimidazol-2-yl)-guanidine, BIG ligand. The ligand performed as bi-dentate …

DFT study, physicochemical, molecular docking, and ADMET predictions of some modified uridine derivatives

MZH Bulbul, MA Hosen, J Ferdous, TS Chowdhury… - International Journal of …, 2021 - ijnc.ir
Uridine derivatives are important scaffolds of many organic substances, and are now
drawing more and more interests to chemist and biochemist for the synthesis of new drugs …

Synthesize, structural inspection, stoichiometry in solution and DFT calculation of some novel mixed ligand complexes: DNA binding, biomedical applications and …

AM Abu-Dief, T El‐Dabea, RM El-Khatib… - Journal of Molecular …, 2024 - Elsevier
Mixed ligand chelates of Pd (II), Cu (II), VO (II), and Ag (I) with (BIP= 4, 6-dimethyl-N-
(octahydro-2H-benzimidazol-2-ylidene) pyrimidin-2-amine) as a main ligand and (Phen= 1 …

Synthesis, structural, DFT, antibacterial, antifungal, anti-inflammatory, and molecular docking analysis of new VO (II), Fe (III), Mn (II), Zn (II), and Ag (I) complexes based …

YAA Alghuwainem, HM Abd El-Lateef… - Journal of Molecular …, 2023 - Elsevier
In this work, we synthesized and studied novel VO (II), Mn (II), Fe (III), Zn (II), and Ag (I)− 4-((2-
hydroxy-1-naphthyl) azo) benzenesulfonamide complexes. Characterization techniques …

Synthesis, bioinformatics and biological evaluation of novel pyridine based on 8-hydroxyquinoline derivatives as antibacterial agents: DFT, molecular docking and …

M Rbaa, A Oubihi, H Hajji, B Tüzün, A Hichar… - Journal of Molecular …, 2021 - Elsevier
The present study aims to first explore the relationship between the chemical structure of the
organic compounds (pyridine based on 8-hydroxyquinoline) and the antibacterial activities …

Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline …

N Abad, HH Sallam, FH Al-Ostoot, HA Khamees… - Journal of Molecular …, 2021 - Elsevier
Quinoxaline derivatives with the molecular formula [C 8 H 6 N 2] also named
benzopyrazines, which are a valuable class of heterocyclic compounds useful for their …

Bio-active mixed ligand Cu (II) and Zn (II) complexes of pyrimidine derivative Schiff base: DFT calculation, antimicrobial, antioxidant, DNA binding, anticancer and …

N Revathi, M Sankarganesh… - Journal of …, 2021 - Taylor & Francis
A new series of bio active Cu (II) and Zn (II) complexes [CuL (phen)](OOCCH3)(1),[ZnL
(phen)](OOCCH3)(2),[CuL (bpy)](OOCCH3)(3),[ZnL (bpy)](OOCCH3)(4) have been …

New 3d multifunctional metal chelates of sulfonamide: spectral, vibrational, molecular modeling, DFT, medicinal and in silico studies

AU Hassan, SH Sumrra, M Imran, ZH Chohan - Journal of Molecular …, 2022 - Elsevier
We are reporting a new synthetic design of sulfonamide entangled Schiff base ligands as H
2 L 1 and H 2 L 2 from 4-amino-N-(3-methyl-1, 2-oxazol-5-yl) benzene-1-sulfonamide and …

Design, preparation, physicochemical characterization, structural conformational, biological evaluation, and DNA interaction for some new benzimidazole complexes

AM Abu‐Dief, RM El‐Khatib, T El‐Dabea… - Applied …, 2024 - Wiley Online Library
New Cu (II), VO (II), Ag (I), and Pd (II)‐[BIP= 4, 6‐dimethyl‐N‐(octahydro‐2H‐benzimidazol‐
2‐ylidene) pyrimidin‐2‐amine] chelates have been synthesized by the reaction of BIP ligand …