Anti-Cancer Activity, DFT and molecular docking study of new BisThiazolidine amide

Haider A. Omran; Ahmed A. Majed; Kawkab Hussein; Dawood S. Abid; Mostafa A. Abdel-Maksoud; Ahmed Elwahsh; Mohamed Aufy; Mohamed H. Kotob

Results in Chemistry (Dec 2024)

Anti-Cancer Activity, DFT and molecular docking study of new BisThiazolidine amide

Haider A. Omran,
Ahmed A. Majed,
Kawkab Hussein,
Dawood S. Abid,
Mostafa A. Abdel-Maksoud,
Ahmed Elwahsh,
Mohamed Aufy,
Mohamed H. Kotob

Affiliations

Haider A. Omran: Department of Chemistry College of Education for Pure Sciences, Basrah University, Basrah, Iraq; Ministry of Education, General Directorate of Education in Basra Governorate, Almdena Education Department, Iraq
Ahmed A. Majed: Department of Chemistry College of Education for Pure Sciences, Basrah University, Basrah, Iraq; Corresponding authors.
Kawkab Hussein: Department of Chemistry College of Education for Pure Sciences, Basrah University, Basrah, Iraq
Dawood S. Abid: Department of Chemistry College of Education for Pure Sciences, Basrah University, Basrah, Iraq
Mostafa A. Abdel-Maksoud: Botany and Microbiology department, College of Science, King Saud University, Saudi Arabia
Ahmed Elwahsh: Central Radiology Institute, Kepler University Hospital GmbH, Linz, Austria; Department of Molecular and Translational Medicine, Division of Biology and Genetics, University of Brescia, Brescia. Italy
Mohamed Aufy: Department of Pharmaceutical Sciences, Division of Pharmacology and Toxicology, University of Vienna, Vienna, Austria; Corresponding authors.
Mohamed H. Kotob: Department of Pharmaceutical Sciences, Division of Pharmacology and Toxicology, University of Vienna, Vienna, Austria; Department of Pathology, Faculty of Veterinary Medicine, Assiut University, Assiut 71526, Egypt; Corresponding authors.

Journal volume & issue: Vol. 12
p. 101835

Abstract

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In this study, a series of bis amide thiazolidine derivatives (Q1-Q6) were synthesized and their anticancer activity was evaluated against prostate (PC3) and breast (MCF7) cancer cells and normal cells line activity was evaluated against breast (MCF10), prostate (PNT1A) and living human cells (HUVEC) cancer cells. The thiazolidine rings were built from penicillamine and aromatic aldehydes (A1-A6), then converted to acetyl thiazolidines (B1-B6) using acetic anhydride, and finally linked with phenylene diamine to form the final compounds (Q1-Q6). Notably, compounds Q1 and Q3 displayed the highest activity against PC3, with IC50 values of 81 and 89 µg/ml, respectively. Docking simulations were performed for Q1, Q4, and Q5 against protein structures related to cancer (2FVD and 1SJ0). Additionally, DFT calculations were used to determine various molecular properties like HOMO/LUMO energies, band gap, and other descriptors, providing insights into the compounds’ stability and reactivity.

Bisthiazolidine Amide. Anticancer. Molecular Docking. DFT

Published in Results in Chemistry

ISSN: 2211-7156 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Chemistry
Website: https://www.journals.elsevier.com/results-in-chemistry/

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