Aug 2026· Asian Journal of Chemistry· 0 citations· 32 references
TL;DR
The results revealed that the synthesised derivative 3h has potential binding affinity hence blocking the activity, and the synthesised piperazine derivatives are identified as promising lead compounds for further anticancer optimization.
Abstract
This study aimed to synthesise a novel series of piperazine analogues (3a-k) having anticancer potential against MCF-7, MDA-MB-231 and HeLa cell lines. Structure of the synthesised analogues were confirmed through NMR and biological evaluation were done through MTT assay taking doxorubicin as a reference standard. The synthesised derivatives exhibited appreciable cytotoxicity at low concentrations. Molecular docking examined their binding interactions with estrogen receptor-α (ERα) and epidermal growth factor receptor (EGFR), associated with MCF-7 and MDA-MB-231 cell lines, respectively, providing structural insight into their anticancer potential. The results revealed that the synthesised derivative 3h has potential binding affinity hence blocking the activity. Therefore, the results obtained from in vitro and in silico studies identify the synthesised piperazine derivatives as promising lead compounds for further anticancer optimization. The IC50 values support this observation, with compounds 3g, 3h and 3i exhibiting the highest cytotoxic activity among the other derivatives evaluated.
Among the synthesized compounds, PBc1 exhibited the greatest in vitro antiproliferative activity against both MDA-MB-231 and SK-OV-3 cell lines, suggesting that PBc1 is a promising compound for further biological and mechanistic investigation.
Prachita Gauns Dessai, Parixit J. Bhandurge, Celina Nazareth et al.· Journal of the Iranian Chemi...· 0 citations
Cancer continuing to present a serious global health threat, creating an urgent demand for new and effective anticancer candidates. In this study, several novel acridone derivatives were synthesized and characterized by 1H NMR, 13C NMR, HRMS and FT‐IR, and their in vitro anticancer activity was evaluated combined with systematic theoretical calculations. Of these derivatives, 6a demonstrated antiproliferative activity against the HGC‐27 gastric cancer cell line (IC50 = 4.86 µM) in comparison with the HeLa cervical cancer cell line and the HCT116 colon carcinoma cell line. Furthermore, morphological assessment under an inverted microscope revealed that it induced apoptosis like morphological changes. Density functional theory calculations were employed to gain insight into the electronic structure and intramolecular interactions of these compounds. Molecular docking studies revealed that compound 6a binds to the gastric cancer target protein (4OUM) through hydrogen bonds with Arg1106 and Asn1057, which contribute to its enhanced binding affinity (−5.59 kcal/mol). This binding energy is consistent with its potent antiproliferative activity, establishing a correlation between the computational prediction and the experimental observation. Taken together, these results indicate that compound 6a represents a promising lead for the development of novel anticancer agents.
Shu-Lin Zhang, Jia-Yan Chen, Jia-Jia Lan et al.· Chemistry and Biodiversity· 0 citations
Findings identify compound 7e as a promising VEGFR-2-targeted anticancer lead with strong enzymatic inhibition, potent cytotoxicity, and a well-supported mechanistic profile integrating experimental and computational evidence.
A. Metwaly, Walid E. Elgammal, I. Eissa et al.· RSC Advances· 0 citations
These findings highlight benzimidazole derivatives, particularly 16a and 17b and their nanoparticle formulations, as promising anticancer candidates, driven primarily by strong cellular potency and favorable safety, substantiating their potential as lead candidates for further optimization and therapeutic development.
Mai Montaser Abdullah, R. Hathout, Reham S. Elezaby et al.· RSC Medicinal Chemistry· 0 citations
Present work describes the development and evaluation of novel piperazine–pyrrolidone acyl hydrazide hybrids as potential anticancer agents for breast cancer treatment. The cytotoxic activities of these compounds were determined against human breast cancer cell lines (MCF-7) by alamar blue assay. A compound 1-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)-5-oxopyrrolidine-3-carbohydrazide (7b) showed the highest cytotoxicity with IC50 value of 1.46 µM. The lead candidate exhibited superior activity compared to the standard drug tamoxifen (1.75 µM) and was approximately two-fold less potent than doxorubicin (0.73 µM). A structure–activity relationship (SAR) analysis was carried out to understand the effect of structural modifications on anticancer activity. The findings suggest that the lead molecule induces apoptosis in cancer cells by inhibiting the interaction between BCL-XL and BAD, a mechanism supported by in silico studies.
D. Nagaraju, Mamatha S. Kempasiddegowda, M. Kumaraswamy et al.· Asian Journal of Chemistry· 0 citations
Pyrazoles and chalcones have been extensively studied over time due to their broad range of therapeutic potentials. In this study, a new series of pyrazole-carboxylate derivatives were synthesized, characterized, and evaluated for their antibacterial, anticancer and anti-inflammatory activities. Among the synthesized derivatives, compound 5a exhibited significant percentage inhibition in colony counting assay. Compound 5c demonstrated significant cytotoxic activity with an IC50 value of 9.91 µg mL−1, while also exhibiting lower cytotoxicity towards non-cancerous HEK-293T cells (IC50 = 36.31 µg mL−1), indicating favourable selectivity. Mechanistic studies, including DAPI staining and flow cytometric analysis, indicated that compounds 5c and 5f inhibited cancer cell growth predominantly by inducing apoptosis rather than cell cycle arrest. Anti-inflammatory activity was determined using protein denaturation assay where compound 5f demonstrated promising activity with an IC50 value of 59.37 ± 0.149 µg mL−1. Furthermore, molecular docking analysis further provided insights into the binding interactions of the derivatives and the targeted protein. In addition, drug-likeness evaluation using swissADME indicates that the compounds satisfied Lipinski's rule of five.
Rachel Alveera Menezes, Navas Shereef Ellyan, M. M. et al.· RSC Advances· 0 citations