Integrated computational and biological assessment of novel piperazine and piperidine-substituted 1,2,4-oxadiazoles for lung cancer therapy.
2/5 보강
OpenAlex 토픽 ·
Computational Drug Discovery Methods
Synthesis and biological activity
Cancer therapeutics and mechanisms
[AIMS] To design and synthesize a novel series of piperazine- and piperidine-substituted 1,2,4-oxadiazole derivatives and evaluate their anticancer potential, with particular interest in possible inte
APA
D P. Kumar, Mukesh Jangir, Arti Chaurasia (2026). Integrated computational and biological assessment of novel piperazine and piperidine-substituted 1,2,4-oxadiazoles for lung cancer therapy.. Future medicinal chemistry, 1-10. https://doi.org/10.1080/17568919.2026.2658008
MLA
D P. Kumar, et al.. "Integrated computational and biological assessment of novel piperazine and piperidine-substituted 1,2,4-oxadiazoles for lung cancer therapy.." Future medicinal chemistry, 2026, pp. 1-10.
PMID
41989277
Abstract
[AIMS] To design and synthesize a novel series of piperazine- and piperidine-substituted 1,2,4-oxadiazole derivatives and evaluate their anticancer potential, with particular interest in possible interaction with the epidermal growth factor receptor (EGFR).
[MATERIALS AND METHODS] The target compounds were synthesized using established heterocyclic strategies and characterized by standard spectroscopic techniques. Molecular docking studies were performed using the EGFR tyrosine kinase domain (PDB ID: 3OW4) to predict binding modes and ligand-receptor interactions. In vitro cytotoxic activity was assessed against A549 human lung carcinoma cells using the MTT assay.
[RESULTS] Docking analysis suggested favorable binding orientations within the EGFR ATP-binding site and predicted interactions with key amino acid residues. studies demonstrated dose-dependent antiproliferative activity for all compounds. Among them, compound exhibited the highest activity, with an IC value of 26.98 µM.
[CONCLUSIONS] The synthesized 1,2,4-oxadiazole derivatives display moderate antiproliferative activity and represent preliminary lead structures for further optimization. While molecular modeling suggests potential EGFR interaction, additional biochemical studies are required to confirm the precise mechanism of action.
[MATERIALS AND METHODS] The target compounds were synthesized using established heterocyclic strategies and characterized by standard spectroscopic techniques. Molecular docking studies were performed using the EGFR tyrosine kinase domain (PDB ID: 3OW4) to predict binding modes and ligand-receptor interactions. In vitro cytotoxic activity was assessed against A549 human lung carcinoma cells using the MTT assay.
[RESULTS] Docking analysis suggested favorable binding orientations within the EGFR ATP-binding site and predicted interactions with key amino acid residues. studies demonstrated dose-dependent antiproliferative activity for all compounds. Among them, compound exhibited the highest activity, with an IC value of 26.98 µM.
[CONCLUSIONS] The synthesized 1,2,4-oxadiazole derivatives display moderate antiproliferative activity and represent preliminary lead structures for further optimization. While molecular modeling suggests potential EGFR interaction, additional biochemical studies are required to confirm the precise mechanism of action.
같은 제1저자의 인용 많은 논문 (5)
- Breast cancer frontiers: mapping molecular signals, intelligent diagnostics, and adaptive therapies.
- Plasmacytoid dendritic cell clusters are associated with poor prognosis in chronic myelomonocytic leukemia.
- Submammary Approach for Harvesting Pectoralis Major Myocutaneous Flap in Females with Oral Cavity Cancers: Report of Technique and Our Experience.
- The Effects of Botulinum Toxin and Casting in Spastic Children With Cerebral Palsy: A Systematic Review and Meta-Analysis.
- Botox injection into the lower esophageal sphincter induces hiatal paralysis and gastroesophageal reflux.