Aug 2026· Chemistry and Biodiversity· Vol 23· 0 citations· 51 references
Medicine
TL;DR
Compound 6a represents a promising lead for the development of novel anticancer agents through hydrogen bonds with Arg1106 and Asn1057, which contribute to its enhanced binding affinity and establishing a correlation between the computational prediction and the experimental observation.
Abstract
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.
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.
Vaibhav Daund, Pooja Agarwal, A. Jain et al.· Asian Journal of Chemistry· 0 citations
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, C. Nazareth et al.· Journal of the Iranian Chemi...· 0 citations
The present work describes the synthesis, molecular docking, and preliminary anticancer evaluation of a hybrid compound, product-
C
composed of a fluorinated sulfur heterocyclic core and an adamantane moiety. The synthesis method was designed to tune the electronic, lipophilic and structural properties of the compound through the introduction of CF₃, F and Cl functional groups, which are well known for the improving metabolic stability, physicochemical properties and drug-likeness. The structure of the synthesized compound was confirmed by
1
H and
13
C nuclear magnetic resonance (NMR) spectra. Molecular docking against phosphoinositide 3-kinase (PI3K), a protein target implicated in multiple cancers, showed that product-
C
exhibited a binding affinity of -10.6 kcal/mol, suggesting favorable interaction with the target. In parallel, the SRB (Sulforhodamine B) assay was used to evaluate the cytotoxicity of product-
C
toward PANC-1 cells. Preliminary results showed cell viabilities of 98.86% and 95.55% after exposure to 10 μM and 100 μM of product-
C
, respectively. These findings indicate that product-
C
displays low cytotoxicity toward PANC-1 cells under the tested conditions; however, they do not by themselves demonstrate marked antiproliferative activity.
M. Alamri, Yassine Riadi, A. Altharawi et al.· Arabian Journal of Chemistry· 0 citations
Mechanistic studies indicated that compounds 5c and 5f inhibited cancer cell growth predominantly by inducing apoptosis rather than cell cycle arrest, indicating favourable selectivity.
Rachel Alveera Menezes, Navas Shereef Ellyan, M. M. et al.· RSC Advances· 0 citations
This study reports a sustainable and environmentally friendly approach for the synthesis of novel pyrimidine Schiff base derivatives through a multicomponent grinding reaction conducted at room temperature under solvent-free conditions. The synthesis involved pyrimidine, various aldehydes, and p-toluenesulfonic acid as a catalyst. The obtained compounds (1–3) were evaluated for their potential anticancer activity against the breast cancer estrogen receptor alpha (ERα). Structural characterization was carried out using FT-IR, NMR spectroscopy, mass spectrometry, and elemental analysis. In addition, molecular docking studies were performed to investigate the binding interactions of the synthesized 1,4-dihydropyrimidine-5-carboxylate derivatives (1–3) with the ERα protein. Among the tested compounds, derivative (3) demonstrated the most promising biological activity, exhibiting an IC₅₀ value of 8.91 μg/L compared with cisplatin (cis-Pt) as the reference drug, along with the highest binding affinity toward ERα. These findings suggest that compound (3) may serve as a promising lead candidate for breast cancer therapy. Molecular modeling studies were conducted using the Molecular Operating Environment (MOE 2019) software, while toxicity prediction was performed using Osiris software.
Unknown authors· Oriental Journal of Chemistr...· 0 citations
The findings validate the medicinal-chemistry hypothesis that heterocyclic hybridization and rational substitution drive potency, binding affinity, and biological response across multiple pharmacological models.
Shaik Kaleem, K. Chaitanya prasad, K. Nagasree et al.· International journal of che...· 0 citations
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