QSAR, action mechanism and molecular design of flavone and isoflavone derivatives with cytotoxicity against HeLa

Liao, Si Yan; Chen, Jin Can; Li, Qian; Shen, Yong; Zheng, Kang

doi:10.1016/j.ejmech.2007.10.033

Cited by 28 publications

(24 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…This observation suggests that the apoptotic process is LUMO dependent. It is also found that the cytotoxicity of flavone and isoflavone derivatives against Hela appears to be mainly governed by ELUMO [40].…”

Section: Quantum Properties and Apoptosismentioning

confidence: 96%

In vitro investigations for the QSAR mechanism of lymphocytes apoptosis induced by substituted aromatic toxicants

Zhang

Zhu

2008

Fish & Shellfish Immunology

View full text Add to dashboard Cite

Section: Quantum Properties and Apoptosismentioning

confidence: 96%

In vitro investigations for the QSAR mechanism of lymphocytes apoptosis induced by substituted aromatic toxicants

Zhang

Zhu

2008

Fish & Shellfish Immunology

View full text Add to dashboard Cite

“…As above-mentioned, it is well-reported that the anticancer mechanism of this kind of compound can be preliminarily regarded as the inhibition against tubulin [17]. Therefore, a docking study could offer more insight into understanding the protein-inhibitor interactions and the structural features of active site of protein.…”

Section: The Validation Of Docking Reliabilitymentioning

confidence: 97%

“…QSAR, which quantitatively correlates the variations in biological activity with the properties or molecular structures, is one of the most effective approaches for understanding action mechanisms drugs and designing new drugs [16,17]. Nowadays, comparative molecular field analysis (CoMFA) has been successfully used in modern drug design.…”

Section: Introductionmentioning

confidence: 99%

CoMFA and docking studies of 2-phenylindole derivatives with anticancer activity

Liao

Miao

et al. 2009

European Journal of Medicinal Chemistry

Self Cite

View full text Add to dashboard Cite

“…The cytotoxicities appeared to be mainly governed by two quantum-chemical factors, i.e., E LUMO and the net charges of C-6 of the aromatic rings (Q C-6 ). The fact that the flavones had considerably higher cytotoxicity than isoflavones was reasonably explained [125]. Based on this QSAR equation, five new compounds with higher cytotoxicity were proposed.…”

Section: Flavones and Flavonols Chalconesmentioning

confidence: 99%

“…(20)) with known cytotoxicity against human cervical epithelioid carcinoma cell line (HeLa) was performed using density functional theory (DFT), molecular mechanics (MM2) and statistical methods [125]. An optimal model for the training set of 26 compounds, with significant statistical quality (R A 2 =0.852) and predictive ability (Q 2 =0.818) was established.…”

Section: Flavones and Flavonols Chalconesmentioning

confidence: 99%

(Iso)Flav(an)ones, Chalcones, Catechins, and Theaflavins as Anticarcinogens: Mechanisms, Anti-Multidrug Resistance and QSAR Studies

Mercader¹,

Pomilio

2012

CMC

View full text Add to dashboard Cite

Flavonoids have shown anticarcinogenic activity in cancer cell lines, animal models, and some human studies. Quantitative structure-activity relationship (QSAR) models have become useful tools for identification of promising lead compounds in anticancer drug development. However, epidemiological and clinical studies are still scarce. Compounds with flavonoid scaffold have been the subject of many mechanistic studies in cells, but information on human chemopreventive properties is still missing. The knowledge of the mechanisms of action, anti-multidrug resistance, and QSAR studies on flavonoids and related compounds may help to enhance research on these compounds and their bioactivity. Therefore, once the issue is introduced, the mechanisms involved, and QSAR studies developed to predict the activity and toxicity of these chemicals to biological systems are discussed. QSAR studies on flavonoids as inhibitors of breast cancer resistance protein (BCRP/ABCG2), 17β-hydroxysteroid dehydrogenase (17β-HSD), PIM-1 kinase and cyclin-dependent kinases (CDKs) are analyzed. Combined treatment of flavonoids with TRAIL and current chemotherapy agents is also discussed as a promising cancer chemoprevention and/or therapy.

show abstract

QSAR, action mechanism and molecular design of flavone and isoflavone derivatives with cytotoxicity against HeLa

Cited by 28 publications

References 31 publications

In vitro investigations for the QSAR mechanism of lymphocytes apoptosis induced by substituted aromatic toxicants

In vitro investigations for the QSAR mechanism of lymphocytes apoptosis induced by substituted aromatic toxicants

CoMFA and docking studies of 2-phenylindole derivatives with anticancer activity

(Iso)Flav(an)ones, Chalcones, Catechins, and Theaflavins as Anticarcinogens: Mechanisms, Anti-Multidrug Resistance and QSAR Studies

Contact Info

Product

Resources

About