Synthesis, antiproliferative activity, and in silico studies of quinoline-based pyrimidinedione and thiazolidinedione derivatives DOI
Abdullah Yahya Abdullah Alzahrani, Eman A. E. El‐Helw, Sayed K. Ramadan

et al.

Synthetic Communications, Journal Year: 2024, Volume and Issue: 54(21), P. 1842 - 1856

Published: Oct. 6, 2024

Cancer affects millions of people worldwide. PDK1 enzyme (co-crystallized with BIM-1) controls the proliferation breast cancer cells. Aiming to resemble BIM-1's binding, quinoline-based pyrimidinediones and thiazolidinediones were synthesized starting from 2-chloro-3-formylquinoline. Compared doxorubicin (reference), in vitro antiproliferative activity against MCF7 HCT116 cell lines showed most potency thiobarbiturate 3 thiazolidinedione 4. In silico molecular docking, DFT, pharmacokinetics simulations supported findings. The docking analysis toward that amino acids interacting co-crystallized ligand (BIM-1) successfully bonded our docked substances, especially highest S-score closer BIM-1. DFT calculations, this compound exhibited lowest energy gap softness leading more response radical surface interactions. compounds significant high electrophilicity values. ADME its desirable drug-likeness oral bioavailability. This work may contribute developing new potent agents.

Language: Английский

Novel s-Triazine Derivatives as Potential Anticancer Agents: Synthesis, DFT, DNA Binding, Molecular Docking, MD Simulation and in silico ADMET Profiling DOI
Alia Mushtaq, Muhammad Moazzam Naseer

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140558 - 140558

Published: Nov. 2, 2024

Language: Английский

Citations

1
Design, Synthesis, Antiproliferative Screening, and In Silico Studies of Some Pyridinyl‐Pyrimidine Candidates DOI

A.A. Abdel-Rahman,

M. E. Azab, M.A. Hegazy

et al.

Journal of Heterocyclic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 29, 2024

ABSTRACT Using pyrimidinethione, a new series of pyridinyl‐pyrimidine candidates was prepared by reacting with diverse carbon‐centered electrophiles like hydrazonoyl chloride, N ‐arylchloroacetamide, ethyl chloroacetate, and enaminone derivatives. Some heteroannulated compounds, such as triazolopyrimidine thiazolopyrimidine derivatives were obtained. The mass fragmentation pathways investigated the electron impact spectrometry (EI‐MS), molecular ion peaks (M +. ) recorded at different intensities. in vitro antiproliferative efficacy compounds against MCF7 HCT116 cancer cell lines showed highest potency pyrimidinethione 2 , 4 10 . Also, silico studies performed to recognize these findings. A docking simulation towards EGFR enzyme best score through H‐bonding hydrophobic interactions comparison co‐crystallized ligand doxorubicin. With DFT calculations, compound exhibited lowest energy gap softness. Among ADME simulation, 7 8 9 11 desirable lead‐likeness. It is hoped that this work may affect advancing effective agents.

Language: Английский

Citations

1
Synthesis, antiproliferative activity, and in silico studies of quinoline-based pyrimidinedione and thiazolidinedione derivatives DOI
Abdullah Yahya Abdullah Alzahrani, Eman A. E. El‐Helw, Sayed K. Ramadan

et al.

Synthetic Communications, Journal Year: 2024, Volume and Issue: 54(21), P. 1842 - 1856

Published: Oct. 6, 2024

Cancer affects millions of people worldwide. PDK1 enzyme (co-crystallized with BIM-1) controls the proliferation breast cancer cells. Aiming to resemble BIM-1's binding, quinoline-based pyrimidinediones and thiazolidinediones were synthesized starting from 2-chloro-3-formylquinoline. Compared doxorubicin (reference), in vitro antiproliferative activity against MCF7 HCT116 cell lines showed most potency thiobarbiturate 3 thiazolidinedione 4. In silico molecular docking, DFT, pharmacokinetics simulations supported findings. The docking analysis toward that amino acids interacting co-crystallized ligand (BIM-1) successfully bonded our docked substances, especially highest S-score closer BIM-1. DFT calculations, this compound exhibited lowest energy gap softness leading more response radical surface interactions. compounds significant high electrophilicity values. ADME its desirable drug-likeness oral bioavailability. This work may contribute developing new potent agents.

Language: Английский

Citations

0