TY - JOUR
T1 - Anti-Cancer Activity, DFT and molecular docking study of new BisThiazolidine amide
AU - Omran, Haider A.
AU - Majed, Ahmed A.
AU - Hussein, Kawkab
AU - Abid, Dawood S.
AU - Abdel-Maksoud, Mostafa A.
AU - Elwahsh, Ahmed
AU - Aufy, Mohamed
AU - Kotob, Mohamed H.
N1 - Publisher Copyright:
© 2024 The Author(s)
PY - 2024/12
Y1 - 2024/12
N2 - 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.
AB - 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.
KW - Bisthiazolidine Amide. Anticancer. Molecular Docking. DFT
UR - http://www.scopus.com/inward/record.url?scp=85206938281&partnerID=8YFLogxK
U2 - 10.1016/j.rechem.2024.101835
DO - 10.1016/j.rechem.2024.101835
M3 - Article
AN - SCOPUS:85206938281
VL - 12
JO - Results in Chemistry
JF - Results in Chemistry
M1 - 101835
ER -
