ChemInform Abstract: Synthesis, Molecular Modeling and Biological Evaluation of 2-Aminomethyl-5-(quinolin-2-yl)-1,3,4-oxadiazole-2(3H)-thione Quinolone Derivatives as Novel Anticancer Agent.

ChemInform ◽  
2013 ◽  
Vol 44 (27) ◽  
pp. no-no
Author(s):  
Juan Sun ◽  
Hui Zhu ◽  
Zhong-Ming Yang ◽  
Hai-Liang Zhu
Keyword(s):  
Molecular Modeling ◽  
Anticancer Agent ◽  
Biological Evaluation ◽  
Quinolone Derivatives

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.

Synthesis, molecular modeling, and biological evaluation of quinazoline derivatives containing the 1,3,4-oxadiazole scaffold as novel inhibitors of VEGFR2

RSC Advances ◽  
2015 ◽  
Vol 5 (26) ◽  
pp. 19914-19923 ◽  
Author(s):  
Fang Qiao ◽  
Yong Yin ◽  
Yu-Ning Shen ◽  
She-Feng Wang ◽  
Shao Sha ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inhibitory Activity ◽  
Anticancer Agent ◽  
Biological Evaluation ◽  
Quinazoline Derivatives ◽  
Inhibitory Activities ◽  
Potent Inhibitory Activity ◽  
Mcf 7

A series of 4-alkoxyquinazoline derivatives containing the 1,3,4-oxadiazole scaffold were designed and synthesized. Their inhibitory activities were tested against A549, MCF-7 and Hela. 4j showed the most potent inhibitory activity and may be a potential anticancer agent.

Novel GABAA Agonist Entities: Pharmacological Investigation and Molecular Modeling Study of Thiazolo- and Thiadiazolo-[3,2-a][1,3] diazepine Analogs

2020 ◽  
Vol 21 ◽  
Author(s):  
Hussein I. El-Subbagh
Keyword(s):  
Molecular Modeling ◽  
Drug Development ◽  
Biological Evaluation ◽  
Neuromuscular Blocking ◽  
Present Review ◽  
Pharmacological Investigation ◽  
Important Class ◽  
Pharmacological Activities ◽  
Short Acting ◽  
New Drug Development

Abstract:: Thiazolo- and thiadiazolo-[3,2-a][1,3]diazepines and their patented derivatives, tested with diverse CNS pharmacological activities, constitute an important class of compounds for new drug development. Therefore, research efforts were continued to design, synthesize, and evaluate compounds for their ultra-short, short-acting hypnotic, anticonvulsant, and neuromuscular blocking activities. The present review provides a summary of the work accomplished by these heterocycles and their biological evaluation.

3,4-Dihydropyrimidin-2(1H)-one C5 Amides as Inhibitors of T NFα Production: Synthesis, Biological Evaluation and Molecular Modeling

2017 ◽  
Vol 14 (8) ◽  
Author(s):  
Ahmad Ebadi ◽  
Mehdi Khoshneviszadeh ◽  
Katayoun Javidnia ◽  
Mohammad Hossein Ghahremani ◽  
Omidreza Firuzi ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Biological Evaluation

Synthesis, Molecular Modeling and Biological Evaluation of 5-arylidene-N,N-diethylthiobarbiturates as Potential α-glucosidase Inhibitors

2019 ◽  
Vol 15 (2) ◽  
pp. 175-185 ◽  
Author(s):  
Momin Khan ◽  
Sehrish Khan ◽  
Amir Ul Mulk ◽  
Anis Ur Rahman ◽  
Abdul Wadood ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Barbituric Acid ◽  
Aromatic Aldehydes ◽  
Biological Evaluation ◽  
Distilled Water ◽  
Sound Effects ◽  
Glucosidase Inhibitors ◽  
Ic50 Values ◽  
Antiviral Activities ◽  
Barbituric Acid Derivatives

Background:Barbituric acid derivatives are a versatile group of compounds which are identified as potential pharmacophores for the treatment of anxiety, epilepsy and other psychiatric disorders. They are also used as anesthetics and have sound effects on the motor and sensory functions. Barbiturates are malonylurea derivatives with a variety of substituents at C-5 position showing resemblance with nitrogen and sulfur containing compounds like thiouracil which exhibited potent anticancer and antiviral activities. Recently, barbituric acid derivatives have also received great interest for applications in nanoscience.Objective:Synthesis of 5-arylidene-N,N-diethylthiobarbiturates, biological evaluation as potential α-glucosidase inhibitors and molecular modeling.Methods:In the present study, N,N-Diethylthiobarbituric acid derivatives were synthesized by refluxing of N,N-diethylthiobarbituric acid and different aromatic aldehydes in distilled water. In a typical reaction; a mixture of N,N-diethylthiobarbituric acid 0.20 g (1 mmol) and 5-bromo-2- hydroxybenzaldehyde 0.199 g (1 mmol) mixed in 10 mL distilled water and reflux for 30 minutes. After completion of the reaction, the corresponding product 1 was filtered and dried and yield calculated. It was crystallized from ethanol. The structures of synthesized compounds 1-25 were carried out by using 1H, 13C NMR, EI spectroscopy and CHN analysis used for the determination of their structures. The α-glucosidase inhibition assay was performed as given by Chapdelaine et al., with slight modifications and optimization.Results:Our newly synthesized compounds showed a varying degree of α-glucosidase inhibition and at least four of them were found as potent inhibitors. Compounds 6, 5, 17, 11 exhibited IC50 values (Mean±SEM) of 0.0006 ± 0.0002, 18.91 ± 0.005, 19.18 ± 0.002, 36.91 ± 0.003 µM, respectively, as compared to standard acarbose (IC50, 38.25 ± 0.12 µM).Conclusion:Our present study has shown that compounds 6, 5, 17, 11 exhibited IC50 values of 0.0006 ± 0.0002, 18.91 ± 0.005, 19.18 ± 0.002, 36.91 ± 0.003 µM, respectively. The studies were supported by in silico data analysis.

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.

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