Next Article in Journal
Identification and Capture of Phenolic Compounds from a Rapeseed Meal Protein Isolate Production Process By-Product by Macroporous Resin and Valorization Their Antioxidant Properties
Next Article in Special Issue
The New Di-Gold Metallotweezer Based on an Alkynylpyridine System
Previous Article in Journal
Viscoelastic Properties and Thermal Stability of Nanohydroxyapatite Reinforced Poly-Lactic Acid for Load Bearing Applications
Previous Article in Special Issue
A “Pretender” Croconate-Bridged Macrocyclic Tetraruthenium Complex: Sizable Redox Potential Splittings despite Electronically Insulated Divinylphenylene Diruthenium Entities
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Molecules
Volume 26
Issue 19
10.3390/molecules26195851
molecules-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles
first_page
settings
Order Article Reprints
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
Article

Molecular Docking, DFT Calculations, Effect of High Energetic Ionizing Radiation, and Biological Evaluation of Some Novel Metal (II) Heteroleptic Complexes Bearing the Thiosemicarbazone Ligand

by
Ehab M. Abdalla
1,
Safaa S. Hassan
2,
Hussein H. Elganzory
3,*,
Samar A. Aly
4 and
Heba Alshater
5
1
Chemistry Department, Faculty of Science, New Valley University, Alkharga 72511, Egypt
2
Chemistry Department, Faculty of Science, Cairo University, Giza 12613, Egypt
3
Department of Chemistry, College of Science, Qassim University, Buraidah 51452, Saudi Arabia
4
Department of Environmental Biotechnology, Genetic Engineering and Biotechnology Research Institute, University of Sadat City, Sadat City 32958, Egypt
5
Department of Forensic Medicine and Clinical Toxicology, University Hospital, Menoufia University, Shebin El-Kom 32511, Egypt
*
Author to whom correspondence should be addressed.
Molecules 2021, 26(19), 5851; https://doi.org/10.3390/molecules26195851
Submission received: 8 August 2021 / Revised: 18 September 2021 / Accepted: 23 September 2021 / Published: 27 September 2021
(This article belongs to the Special Issue Recent Advances in Supramolecular Organometallic Chemistry)
Browse Figures
Review Reports Versions Notes

Abstract

New Pb(II), Mn(II), Hg(II), and Zn(II) complexes, derived from 4-(4-chlorophenyl)-1-(2-(phenylamino)acetyl)thiosemicarbazone, were synthesized. The compounds with general formulas, [Pb(H2L)2(OAc)2]ETOH.H2O, [Mn(H2L)(HL)]Cl, [Hg2(H2L)(OH)SO4], and [Zn(H2L)(HL)]Cl, were characterized by physicochemical and theoretical studies. X-ray diffraction studies showed a decrease in the crystalline size of compounds that were exposed to gamma irradiation (γ-irradiation). Thermal studies of the synthesized complexes showed thermal stability of the Mn(II) and Pb(II) complexes after γ-irradiation compared to those before γ–irradiation, while no changes in the Zn(II) and Hg(II) complexes were observed. The optimized geometric structures of the ligand and metal complexes are discussed regarding density functional theory calculations (DFT). The antimicrobial activities of the ligand and metal complexes against several bacterial and fungal stains were screened before and after irradiation. The Hg(II) complex has shown excellent antibacterial activity before and after γ-irradiation. In vitro cytotoxicity screening of the ligand and the Mn(II) and Zn(II) complexes before and after γ-irradiation disclosed that both the ligand and Mn(II) complex exhibited higher activity against human liver (Hep-G2) than Zn(II). Molecular docking was performed on the active site of MK-2 and showed good results.
Keywords: DFT calculations; γ–irradiation; anticancer; complexes; docking; thiosemicarbazone DFT calculations; γ–irradiation; anticancer; complexes; docking; thiosemicarbazone
Graphical Abstract

Share and Cite

MDPI and ACS Style

Abdalla, E.M.; Hassan, S.S.; Elganzory, H.H.; Aly, S.A.; Alshater, H. Molecular Docking, DFT Calculations, Effect of High Energetic Ionizing Radiation, and Biological Evaluation of Some Novel Metal (II) Heteroleptic Complexes Bearing the Thiosemicarbazone Ligand. Molecules 2021, 26, 5851. https://doi.org/10.3390/molecules26195851

AMA Style

Abdalla EM, Hassan SS, Elganzory HH, Aly SA, Alshater H. Molecular Docking, DFT Calculations, Effect of High Energetic Ionizing Radiation, and Biological Evaluation of Some Novel Metal (II) Heteroleptic Complexes Bearing the Thiosemicarbazone Ligand. Molecules. 2021; 26(19):5851. https://doi.org/10.3390/molecules26195851

Chicago/Turabian Style

Abdalla, Ehab M., Safaa S. Hassan, Hussein H. Elganzory, Samar A. Aly, and Heba Alshater. 2021. "Molecular Docking, DFT Calculations, Effect of High Energetic Ionizing Radiation, and Biological Evaluation of Some Novel Metal (II) Heteroleptic Complexes Bearing the Thiosemicarbazone Ligand" Molecules 26, no. 19: 5851. https://doi.org/10.3390/molecules26195851

APA Style

Abdalla, E. M., Hassan, S. S., Elganzory, H. H., Aly, S. A., & Alshater, H. (2021). Molecular Docking, DFT Calculations, Effect of High Energetic Ionizing Radiation, and Biological Evaluation of Some Novel Metal (II) Heteroleptic Complexes Bearing the Thiosemicarbazone Ligand. Molecules, 26(19), 5851. https://doi.org/10.3390/molecules26195851

Article Metrics

Back to TopTop