scholarly journals Correlation between in silico and in vitro Results of 1-(Benzoyloxy)urea and its Derivatives as Potential Anti-Cancer Drugs

2017 ◽  
Vol 11 (1) ◽  
pp. 19-24 ◽  
Author(s):  
Suko Hardjono ◽  
◽  
Siswandono Siswodihardjo ◽  
Purwanto Pramono ◽  
Win Darmanto ◽  
...  
Keyword(s):  
In Silico ◽  
Cancer Drugs ◽  
Anti Cancer

Structure Based Drug Design and Molecular Docking Studies of Anticancer Molecules Paclitaxel, Etoposide and Topotecan using Novel Ligands

2020 ◽  
Vol 17 (2) ◽  
pp. 183-190
Author(s):  
Manisha Yadav ◽  
Swasti Dhagat ◽  
Jujjavarapu S. Eswari
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
In Silico ◽  
Target Protein ◽  
Cancer Drugs ◽  
Docking Score ◽  
In Silico Drug Design ◽  
Effective Manner ◽  
Anti Cancer

Background: Tubulin is the biochemical target for several clinically used anticancer drugs as it helps in the formation of mitotic spindle during mitosis stage of cell division. Many of the anti-cancer drugs are known to interact with tubulin and microtubules including some plant alkaloids, such as paclitaxel, etoposide and topotecan. In silico drug design of these molecules were performed prior to testing these drugs in vitro. In silico drug design of these anti-cancer drugs becomes a challenge due to the complex structure of target protein. This challenge was overcome by predicting the structure of the target protein (tubulin) by homology modeling. Methods: In this study, computer aided drug designing approach was applied to predict the suitable docking site in target protein and the interaction of tubulin protein with paclitaxel, etoposide and topotecan was explored by molecular docking using Schrödinger software. Docking score and glide energy were determined with ligands to validate their anticancer properties. Results: The results indicate that etoposide is the best drug for tubulin with a docking score of - 4.916 and glide energy of -46.470 kcal/mol compared to paclitaxel and topotecan. Conclusion: The testing of these drugs in silico provides an alternate to in vitro testing of these molecules on cancer cell lines which is a time and cost intensive process. The in silico study of parameters, such as docking score and glide energy, will help pharmacists in developing new molecules as targets for cancers in a time and cost-effective manner.

Developing FGFR4 Inhibitors As Potential Anti-Cancer Agents Via In Silico Design, Supported by In Vitro and Cell-Based Testing

2013 ◽  
Vol 999 (999) ◽  
pp. 1-15
Author(s):  
H.K. Ho ◽  
G. Nemeth ◽  
Y.R. Ng ◽  
E. Pang ◽  
C. Szantai-Kis ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Design ◽  
Anti Cancer

Chalcone-Coumarin Derivatives as Potential Anti-Cancer Drugs: An in vitro and in vivo Investigation

2013 ◽  
Vol 14 (7) ◽  
pp. 963-974 ◽  
Author(s):  
Vincent Jamier ◽  
Wioleta Marut ◽  
Sergio Valente ◽  
Christiane Chereau ◽  
Sandrine Chouzenoux ◽  
...  
Keyword(s):  
Coumarin Derivatives ◽  
Cancer Drugs ◽  
Anti Cancer

scholarly journals Avaliação in silico e in vitro dos flavonoides vitexina, tilirosideo e 5,7-dihidroxi-3,8,4'-trimetoxi: Avaliação do FPS e predição da atividade anti câncer

2021 ◽  
Vol 16 (12) ◽  
Author(s):  
Aleson Pereira De Sousa ◽  
Mayara Karla Dos Santos Nunes ◽  
Micaelly Da Silva Oliveira ◽  
Diégina Araújo Fernandes ◽  
Maria Denise Leite Ferreira ◽  
...  
Keyword(s):  
In Silico ◽  
Anti Cancer

Os produtos naturais têm sido utilizados para combater os crescentes efeitos danosos causados pela exposição solar, adicionando fórmulas químicas a compostos ou substâncias naturais para potencializar o efeito protetor na pele. Através de análises in silico e in vitro, o presente estudo avaliou o efeito farmacológico contra o câncer de pele e o fator de proteção solar de três flavonoides: Hv-1 (Kaempferol-3-O-β-D- (6”-Ep-coumaril) glucopiranosideo), Pg-1 (5,7-dihidroxi-3,8,4'-trimetoxi) e Wv-1 (5,7,4'-trihidroxiflavona-8-C-β-glucopiranosideo), bem como seus respectivos compostos naturais (extratos etanólicos brutos – EEBs e frações diclorometano/clorofórmio – FC/FD), oriundos de processos de extração em espécies da família Malvaceae. Os resultados da análise in silico demonstraram que o Pg-1 possui maior probabilidade no potencial antineoplásico para o tratamento do sarcoma, do carcinoma, do melanoma e do câncer de células escamosas, enquanto o Hv-1 apresenta efeito antineoplásico no combate ao melanoma e ao câncer nas células escamosas. O Wv-1 apresentou baixa ativação antineoplásica em neoplasias do sistema tegumentar. A análise in vitro revelou que os compostos dos EEBsHv e FDHv, e as frações (FCWv, FDHv e FCPg) tiveram elevado fator de proteção solar (25,01FPS). O estudo das substâncias isoladas mostrou que o Wv-1 não produziu efeito protetor significativo no espectro UVB, contudo o Hv-1 e o Pg-1 apresentaram efeitos semelhantes, com alto nível de proteção (25,01FPS). Os dados indicam que os compostos analisados poderiam tornar-se alternativas terapêuticas como fitoterápicos e as moléculas isoladas, candidatas promissoras a fitofármacos com efeito fotoprotetor e atividade anticâncer no sistema tegumentar.

scholarly journals Coherent Raman Scattering Microscopy in Oncology Pharmacokinetic Research

2021 ◽  
Vol 12 ◽  
Author(s):  
Junjie Zeng ◽  
Wenying Zhao ◽  
Shuhua Yue
Keyword(s):  
Raman Scattering ◽  
High Speed ◽  
Cancer Drug ◽  
Cancer Drugs ◽  
High Speed Imaging ◽  
Coherent Raman Scattering ◽  
Anti Cancer ◽  
Coherent Raman

The high attrition rates of anti-cancer drugs during clinical development remains a bottleneck problem in pharmaceutical industry. This is partially due to the lack of quantitative, selective, and rapid readouts of anti-cancer drug activity in situ with high resolution. Although fluorescence microscopy has been commonly used in oncology pharmacological research, fluorescent labels are often too large in size for small drug molecules, and thus may disturb the function or metabolism of these molecules. Such challenge can be overcome by coherent Raman scattering microscopy, which is capable of chemically selective, highly sensitive, high spatial resolution, and high-speed imaging, without the need of any labeling. Coherent Raman scattering microscopy has tremendously improved the understanding of pharmaceutical materials in the solid state, pharmacokinetics of anti-cancer drugs and nanocarriers in vitro and in vivo. This review focuses on the latest applications of coherent Raman scattering microscopy as a new emerging platform to facilitate oncology pharmacokinetic research.

Haematotoxicology: Scientific Basis and Regulatory Aspects

2002 ◽  
Vol 30 (2_suppl) ◽  
pp. 111-113 ◽  
Author(s):  
Laura Gribaldo
Keyword(s):  
Target Genes ◽  
Cell Types ◽  
Scientific Basis ◽  
Cancer Drugs ◽  
Experimental Conditions ◽  
Clinical Drug Development ◽  
Anti Cancer ◽  
Starting Dose ◽  
Life Threatening

Haematopoietic tissues are the targets of numerous xenobiotics. The purpose of in vitro haematotoxicology is the prediction of adverse haematological effects from toxicants on human haematopoietic targets under controlled experimental conditions in the laboratory. Building on its foundations in experimental haematology and the wealth of haematotoxicological data found in experimental oncology, this field of alternatives toxicology has developed rapidly during the past decade. Preclinical and clinical drug development for anti-cancer drugs differs from that for other pharmaceuticals, because of the life-threatening nature of the disease. Treatment with anti-cancer drugs at clinically efficacious doses usually induces serious side-effects. The design of preclinical toxicology studies for anti-cancer drugs is intended to identify a safe clinical starting dose, characterise toxicities that could be encountered in human clinical trials, and determine whether these toxicities are reversible, manageable, and predictable. Although the myeloid colony-forming unit (CFU-GM) progenitor is most frequently evaluated, other defined progenitors and stem cells, as well as cell types found in the bone-marrow stroma, can now be evaluated in vitro. Genetic damage to haematopoietic cells can occur in the absence of any overt haematological signs. The development of tissue-specific screening systems that are able to give information about the toxic effects of chemicals, drugs and environmental hazards on target genes is needed, in order to make preliminary decisions or to set priorities for selection among large groups of chemicals and possible drugs.

scholarly journals pH-Sensitive Ratiometric Fluorescent Probe for Evaluation of Tumor Treatments

Materials ◽  
2019 ◽  
Vol 12 (10) ◽  
pp. 1632
Author(s):  
Peisen Zhang ◽  
Junli Meng ◽  
Yingying Li ◽  
Zihua Wang ◽  
Yi Hou
Keyword(s):  
Ph Sensitive ◽  
Fluorescent Imaging ◽  
Tat Peptide ◽  
Cancer Drugs ◽  
Ph Response ◽  
In Vivo Experiments ◽  
Anti Cancer ◽  
Amidation Reaction

Determining therapeutic efficacy is critical for tumor precision theranostics. In order to monitor the efficacy of anti-cancer drugs (e.g., Paclitaxel), a pH-sensitive ratiometric fluorescent imaging probe was constructed. The pH-sensitive ratiometric fluorescent dye ANNA was covalently coupled to the N-terminal of the cell-penetrating TAT peptide through an amidation reaction (TAT-ANNA). The in vitro cellular experiments determined that the TAT-ANNA probe could penetrate the cell membrane and image the intracellular pH in real time. The in vivo experiments were then carried out, and the ratiometric pH response to the state of the tumor was recorded immediately after medication. The TAT-ANNA probe was successfully used to monitor the pharmacodynamics of anti-cancer drugs in vivo.

scholarly journals Ethyl 4-(2-fluorophenyl)-6-methyl-2-thioxo-1-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Molbank ◽  
10.3390/m1029 ◽  
2018 ◽  
Vol 2018 (4) ◽  
pp. M1029 ◽  
Author(s):  
Itamar Gonçalves ◽  
Luciano Porto Kagami ◽  
Gustavo Machado das Neves ◽  
Liliana Rockenbach ◽  
Leonardo Davi ◽  
...  
Keyword(s):  
In Silico ◽  
Biginelli Reaction ◽  
Cancer Drugs ◽  
Biological Targets ◽  
In Silico Studies ◽  
Anti Cancer ◽  
Privileged Structure ◽  
Good Potential

The Biginelli reaction is a highly versatile reaction that leads to dihydropyrimidinones/thiones. This scaffold is reported as being a privileged structure due to its ability to interact with biological targets. Synthesis of ethyl 4-(2-fluorophenyl)-6-methyl-2-thioxo-1-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate was achieved through the Biginelli reaction using a functionalized thiourea. In silico studies demonstrated that the compound title showed good potential for interacting with ecto-5’-nucleotidase, which has been considered as a target in designs for anti-cancer drugs.

Sign in / Sign up

Export Citation Format

Share Document