Design, synthesis and molecular docking study of novel quinoline-triazole - triazole molecular hybrids as anticancer agents

被引：6

作者：

Bakale, Rajubai D. ^{[1
,3
]}

Bhagat, Amruta N. ^{[1
]}

Mhetre, Udhav V. ^{[1
]}

Londhe, Shyam V. ^{[1
]}

Rathod, Sanket S. ^{[2
]}

Choudhari, Prafulla B. ^{[2
]}

Haval, Kishan P. ^{[1
]}

机构：

[1] Dr Babasaheb Ambedkar Marathwada Univ SubCampus, Dept Chem, Osmanabad, MS, India

[2] Bharati Vidyapeeth Coll Pharm, Dept Pharmaceut Chem, Kolhapur, MS, India

[3] Terna Publ Charitable Trusts Coll Engn, Osmanabad, MS, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2025年 / 1321卷

关键词：

Anticancer; Click chemistry; Molecular docking; Quinoline; Triazole; IN-SILICO; ANALOGS; TARGET; VITRO;

D O I：

10.1016/j.molstruc.2024.140072

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A series of novel thirty-three quinoline-triazole molecular hybrids were designed and synthesized via Copper catalyzed azide-alkyne cycloaddition (CuAAC) strategy. The in-vitro anticancer activity of the synthesized compounds was screened against human breast cancer MCF-7 cell line. Among these, compounds 6h, 8i, 8l and 8n have displayed superior anticancer activity (IC50 values 0.39-3.65 mu g/mL) than standard drug Doxorubicin (IC50 value 3.69 mu g/mL). Whereas, compounds 6b, 8d, 8f, 8h, 8m and 8o have displayed moderate anticancer activity with IC50 values ranging from 5.52 to 11.49 mu g/mL. Drug-likeness and ADMET profiling revealed favorable properties, and DFT studies confirmed promising electronic characteristics. Molecular docking indicated strong binding to CDK2 with affinities of -9.7 to -10 kcal/mol, supporting their potential as therapeutic candidates.

引用

页数：18

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