Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity.

Molecular Dynamics Simulation Molecular Docking Simulation Molecular Structure Staurosporine Density Functional Theory Metallocenes Methanol Mitogens
DFT calculations Ferrocene MM-GBSA molecular docking molecular dynamics synthesis

Journal

Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176

Informations de publication

Date de publication:
07 2023
Historique:
medline: 14 6 2023
pubmed: 9 6 2022
entrez: 8 6 2022
Statut: ppublish

Résumé

In this article, we describe a set of subsequent five-steps chemical reactions to synthesize a ferrocene derivative named 1-(5-(diphenylphosphaneyl)cyclopenta-1,3-dien-1-yl)ethyl)imino)-1,3-dihydroisobenzofuran-5-yl)methanol (

Identifiants

DOI: 10.1080/07391102.2022.2082533 PMID: 35674744
pubmed: 35674744
doi: 10.1080/07391102.2022.2082533
doi:

Substances chimiques

Staurosporine H88EPA0A3N
ferrocene U96PKG90JQ
Metallocenes 0
Methanol Y4S76JWI15
Mitogens 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

5199-5216

Auteurs

Mohamed M Hammoud (MM)

Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia.
Chemistry Department, Faculty of Science, Mansoura University, Mansoura, Egypt.

Muhammad Khattab (M)

Department of Chemistry of Natural and Microbial Products, Pharmaceutical and Drug Industries Research Institute National Research Centre, Dokki, Cairo, Egypt.

Marwa Abdel-Motaal (M)

Chemistry Department, Faculty of Science, Mansoura University, Mansoura, Egypt.
Department of Chemistry, College of Science, Qassim University, Buraydah, Saudi Arabia.

Johan Van der Eycken (J)

Laboratory for Organic and Bioorganic Synthesis, Department of Organic and Macromolecular Chemistry, Ghent University, Ghent, Belgium.
ORCID: 0000-0002-1623-6750

Radwan Alnajjar (R)

Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya.
Department of Chemistry, University of Cape Town, Rondebosch, South Africa.
ORCID: 0000-0003-1869-9596

Hamada S Abulkhair (HS)

Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy (Boys), Al-Azhar University, Nasr City, Cairo, Egypt.
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Horus University-Egypt, New Damietta, Egypt.
ORCID: 0000-0001-6479-4573

Ahmed Ali Al-Karmalawy (AA)

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Horus University-Egypt, New Damietta, Egypt.
ORCID: 0000-0002-8173-6073

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Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Synthesis, structural characterization, DFT...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Synthesis, structural characterization, DFT...
questionsmedicales.fr › Phénomènes chimiques › Structure moléculaire › Synthesis, structural characterization, DFT...
questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérocycliques 3 noyaux › Carbazoles › Staurosporine › Synthesis, structural characterization, DFT...
questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Physique nucléaire › Théorie quantique › Théorie de la fonctionnelle de la densité › Synthesis, structural characterization, DFT...
questionsmedicales.fr › Composés chimiques organiques › Composés organométalliques › Métallocènes › Synthesis, structural characterization, DFT...
questionsmedicales.fr › Composés chimiques organiques › Alcools › Méthanol › Synthesis, structural characterization, DFT...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Modulateurs de la mitose › Mitogènes › Synthesis, structural characterization, DFT...