Synthesis, Molecular Modeling, and Biological Evaluation of Novel Chiral Thiosemicarbazone Derivatives as Potent Anticancer Agents

Chirality ◽  
2014 ◽  
Vol 27 (2) ◽  
pp. 177-188 ◽  
Author(s):  
Demet Taşdemir ◽  
Ayşegül Karaküçük-İyidoğan ◽  
Mustafa Ulaşli ◽  
Tuğba Taşkin-Tok ◽  
Emİne Elçİn Oruç-Emre ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Anticancer Agents ◽  
Biological Evaluation

scholarly journals Molecular modeling study, synthesis and biological evaluation of combretastatin A-4 analogues as anticancer agents and tubulin inhibitors

MedChemComm ◽  
2018 ◽  
Vol 9 (2) ◽  
pp. 316-327 ◽  
Author(s):  
Yang Ping Quan ◽  
Li Ping Cheng ◽  
Tian Chi Wang ◽  
Wan Pang ◽  
Fan Hong Wu ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Anticancer Agents ◽  
Hepg2 Cells ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Tubulin Inhibitors ◽  
Molecular Modeling Study ◽  
Synthesis And Biological Evaluation ◽  
Modeling Study

Compound 13a, more effective than CA-4 against HepG2 cells and tubulin, and the proposed binding mode for 13a.

New chalcones bearing isatin scaffold: synthesis, molecular modeling and biological evaluation as anticancer agents

2017 ◽  
Vol 43 (12) ◽  
pp. 6765-6786 ◽  
Author(s):  
Yousry A. Ammar ◽  
Eman A. Fayed ◽  
Ashraf H. Bayoumi ◽  
Rogy R. Ezz ◽  
Mansour S. Alsaid ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Anticancer Agents ◽  
Biological Evaluation

Synthesis, molecular modeling and biological evaluation of cinnamic acid derivatives with pyrazole moieties as novel anticancer agents

RSC Advances ◽  
2014 ◽  
Vol 4 (70) ◽  
pp. 37197-37207 ◽  
Author(s):  
Wei-Ming Zhang ◽  
Man Xing ◽  
Ting-Ting Zhao ◽  
Yu-Jia Ren ◽  
Xian-Hui Yang ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Cinnamic Acid ◽  
Anticancer Agents ◽  
Inhibitory Activity ◽  
Anticancer Agent ◽  
Biological Evaluation ◽  
Cinnamic Acid Derivatives ◽  
Her 2

Compound 30e with potent EGFR and HER-2 inhibitory activity may be a potential anticancer agent.

New thiazolopyrimidine as anticancer agents: Synthesis, biological evaluation, DNA binding, molecular modeling and ADMET study

2020 ◽  
Vol 30 (23) ◽  
pp. 127611
Author(s):  
Sara T. Al-Rashood ◽  
Shymaa S. Elshahawy ◽  
Asmaa M. El-Qaias ◽  
Dina S. El-Behedy ◽  
Alshaimaa A. Hassanin ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Dna Binding ◽  
Anticancer Agents ◽  
Biological Evaluation

Biological Evaluation and Molecular Modeling of 3,4-dihydropyrimidine- 2(1H)-one Derivatives as Cytotoxic Agents on Breast Cancer In Vitro

2020 ◽  
Vol 17 (8) ◽  
pp. 983-992
Author(s):  
Hoda Sharifi ◽  
Ahmad Ebadi ◽  
Meysam Soleimani
Keyword(s):  
Molecular Modeling ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Biological Evaluation ◽  
Cytotoxic Agents ◽  
Polymerization Process ◽  
Dependent Manner ◽  
Cytotoxic Effects ◽  
Receptor Complexes ◽  
Amide Derivatives

Background: Kinesins and tubulin inhibitors have attracted researchers’ attention as hopeful targets for achieving effective anticancer agents. Dihydropyrimidine-2-ones (DHPMs) inhibit motor proteins Eg5 in the polymerization process of tubulin, also scaffold bearing benzothiazole heterocycle can block tubulin polymerization/depolymerization. Objective: In this study, the cytotoxic effects and molecular modeling of newly synthesized derivatives of DHPM that were designed by the Scaffold-hopping approach were investigated as potential dual-inhibitors of Eg5 and tubulin. Methods: We investigated the cytotoxic effects of DHPMs derivatives by MTT assay and measureing the Caspase 3 activity. Also, molecular modeling studies were performed by AutoDock4 and GROMACS 4.5.6. Results: According to the results, the d2 derivative (IC50 = 68.58 ± 7, SI = 2.57) eliminates MDA-MB- 231 cells in a dose-dependent manner through caspase-dependent and caspase-independent cell death pathways. Molecular docking studies revealed that the d2 compound could interact with both Eg5 and tubulin key residues. MD simulation also demonstrated the stability of the studied ligand-receptor complexes during the 30 ns of the production run. The effectiveness of substitutions at C4 of the DHPM ring was obtained 4-acetoxy-phenyl, 4-methoxyphenyl, and 4-nitrophenyl, respectively. Conclusion: The findings of the present study provide evidence that DHPM C5 amide derivatives bearing benzothiazole ring might be considered as promising lead compounds for the discovery of novel and multi-target antitumor agents.

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