Prediction of the anti-cancer activity of spiro derivatives of parthenin based on molecular modeling methods and docking

2014 ◽  
Vol 23 (7) ◽  
pp. 3403-3417 ◽  
Author(s):  
Zahra Garkani-Nejad ◽  
Mehri Shahhoseini
Keyword(s):  
Molecular Modeling ◽  
Modeling Methods ◽  
Anti Cancer ◽  
Spiro Derivatives ◽  
Derivatives Of ◽  
Cancer Activity

Synthesis, Electronic Structure and Anti-Cancer Activity of the Phenyl Substituted Pyrazolo[1,5-a][1,3,5]triazines

2021 ◽  
Vol 25 ◽  
Author(s):  
Evgenia S. Veligina ◽  
Nataliya V. Obernikhina ◽  
Stepan G. Pilyo ◽  
Oleksiy D. Kachkovsky ◽  
Volodymyr S. Brovarets
Keyword(s):  
Electronic Transition ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Anti Cancer ◽  
Protein Molecules ◽  
Biological Affinity ◽  
Cancer Types ◽  
Derivatives Of ◽  
Cancer Activity

: Background: Synthesis of a series of 2-(dichloromethyl)pyrazolo[1,5- a][1,3,5]triazines was carried out and evaluated in vitro for their anticancer activity against a panel of 60 cell lines derived from nine cancer types. The joint quantum-chemical and experimental study of the influence of the extended πconjugated phenyl substituents on the electron structure of the pyrazolo[1,5-a][1,3,5]triazines as Pharmacophores were performed. It is shown that the decrease in the barriers to the rotation of phenyl substituents in compounds 1-7 possibly leads to an increase in the anti-cancer activity, which is in agreement with the change in the parameter biological affinity ϕ0. Analysis of the S0 → S1 electronic transitions (π→π*) of the pyrazolo[1,5-a][1,3,5]triazines shows that an increase in their intensity correlates with anti-cancer activity. Thus, the introduction of phenyl substituents increases the likelihood of investigated pyrazolo[1,5-a][1,3,5]triazines interacting with protein molecules (Biomolecule) by the π stacking mechanism. In both methyl and phenyl derivatives of pyrazolo[1,5-a][1,3,5]triazines, the second electronic transition includes the n-MO (the level of the lone electron pair in two-coordinated nitrogen atoms). The highest intensity of the η→π* electronic transition is observed in pyrazolo[1,5-a][1,3,5]triazine with pyridine residue, which does not exhibit anti-cancer activity, but exhibits antiviral activity [13]. It can be assumed that the possibility of the formation of [Pharmacophore-Biomolecule] complex by hydrogen bonding ([H-B]) mechanism with protein molecules increases.

Design and synthesis of spiro derivatives of parthenin as novel anti-cancer agents

2011 ◽  
Vol 46 (8) ◽  
pp. 3210-3217 ◽  
Author(s):  
Doma Mahendhar Reddy ◽  
Naveed A. Qazi ◽  
Sanghpal D. Sawant ◽  
Abid H. Bandey ◽  
Jada Srinivas ◽  
...  
Keyword(s):  
Design And Synthesis ◽  
Anti Cancer ◽  
Spiro Derivatives ◽  
Derivatives Of

scholarly journals Recent study on the anticancer activity of nobiletin and its metabolites

2021 ◽  
Vol 14 ◽  
Author(s):  
Ke Lv ◽  
Lingling Zhang ◽  
Hui Zhao ◽  
Chi-Tang Ho ◽  
Shiming Li
Keyword(s):  
Cancer Prevention ◽  
Anticancer Activity ◽  
Promising Candidate ◽  
Naturally Occurring ◽  
Antitumor Potential ◽  
Anti Cancer ◽  
Citrus Peels ◽  
Derivatives Of ◽  
Cancer Activity

The exploration of naturally occurring phytochemicals with antitumor potential has been the focus of many studies. Nobiletin, a polymethoxyflavone (PMF) exclusively derived from citrus peels, has been reported as a promising candidate for the prevention and/or treatment of cancers. Additionally, multiple demethylated derivatives of nobiletin from in vivo biotransformation, including 3′-demethylnobiletin (3′-DMN), 4′-demethylnobiletin (4′-DMN), 3′,4′-didemethylnobiletin (3′,4′-DDMN) and 5-demethylnobiletin (5-DMN), among others, have been found to show anti-cancer activity. In this review, the anticancer activity of nobiletin and its derivatives in cancer prevention are comprehensively described.

scholarly journals Rational Design of Potential Bcr-Abl Tyrosine Kinase Inhibitors by the Methods of Molecular Modeling

2020 ◽  
Vol 15 (2) ◽  
pp. 396-415
Author(s):  
A.M. Anrdrianov ◽  
Yu.V. Kornoushenko ◽  
A.D. Karpenko ◽  
I.P. Bosko ◽  
Zh.V. Ignatovich ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Tyrosine Kinase ◽  
Rational Design ◽  
Kinase Inhibitors ◽  
Calculated Data ◽  
Protein Kinase Inhibitors ◽  
Modeling Tools ◽  
Abl Tyrosine Kinase ◽  
Anti Cancer ◽  
Derivatives Of

Discovery of the nature of inhibiting cancer processes by small organic molecules has changed the principles of the development of drug compounds for antitumor therapy. Recent achievements in this area are associated with the design of small-molecule protein kinase inhibitors, organic compounds exhibiting directed pathogenetic action. In this study, in silico design of 38 potential anti-cancer compounds with multikinase profile was carried out based on the derivatives of 2-arylaminopyrimidine. Evaluation of inhibitory activity potential of these compounds against the native and mutant (T315I) forms of Bcr-Abl tyrosine kinase, an enzyme that plays a key role in the pathogenesis of chronic myeloid leukemia characterized by uncontrolled growth myeloid cells in peripheral blood and bone marrow, was performed using molecular modeling tools. As a result, 5 top-ranking compounds that exhibit, according to the calculated data, a high-affinity binding to the native and mutant Bcr-Abl tyrosine kinase were identified. The designed compounds were shown to form good scaffolds for the development of novel potent antitumor drugs.

scholarly journals Anti-Cancer Activity of Derivatives of 1,3,4-Oxadiazole

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3361 ◽  
Author(s):  
Teresa Glomb ◽  
Karolina Szymankiewicz ◽  
Piotr Świątek
Keyword(s):  
Biological Activity ◽  
Growth Factors ◽  
Cell Lines ◽  
Cancer Drugs ◽  
Inhibition Of Growth ◽  
Anti Cancer ◽  
The Future ◽  
Derivatives Of ◽  
Cancer Activity

Compounds containing 1,3,4-oxadiazole ring in their structure are characterised by multidirectional biological activity. Their anti-proliferative effects associated with various mechanisms, such as inhibition of growth factors, enzymes, kinases and others, deserve attention. The activity of these compounds was tested on cell lines of various cancers. In most publications, the most active derivatives of 1,3,4-oxadiazole exceeded the effect of reference drugs, so they may become the main new anti-cancer drugs in the future.

scholarly journals Molecular Modeling Studies and Synthesis of Novel Methyl 2-(2-(4-Oxo-3-aryl-3,4-dihydroquinazolin-2-ylthio)acetamido)alkanoates with Potential Anti-cancer Activity as Inhibitors for Methionine Synthase

2014 ◽  
Vol 62 (7) ◽  
pp. 675-694 ◽  
Author(s):  
Ismail Mahmoud Elfekki ◽  
Walid Fathalla Mohamed Hassan ◽  
Hosam Eldin Abd Elhamed Elshihawy ◽  
Ibrahim Ahmed Ibrahim Ali ◽  
Elsayed Hussein Mostafa Eltamany
Keyword(s):  
Molecular Modeling ◽  
Methionine Synthase ◽  
Modeling Studies ◽  
Anti Cancer ◽  
Molecular Modeling Studies ◽  
Cancer Activity

Synthesis, Characterization and Cytotoxic Effect of Some New Thiazolyl Hydrazone Derivatives of 1-Indanone

2021 ◽  
Vol 43 (2) ◽  
pp. 244-244
Author(s):  
Urooj Nazim Urooj Nazim ◽  
Silpa Narayanan Silpa Narayanan ◽  
Mohsin Ali Mohsin Ali ◽  
Khalid Mohammed Khan Khalid Mohammed Khan ◽  
Basharat Ali Basharat Ali ◽  
...  
Keyword(s):  
Colon Cancer ◽  
Human Cancer ◽  
Human Colon ◽  
Human Leukemia ◽  
Spectroscopic Techniques ◽  
Human Colon Cancer ◽  
Human Cancer Cells ◽  
Anti Cancer ◽  
Derivatives Of ◽  
Cancer Activity

In the present study, a series of twelve thiazolyl hydrazone derivatives of 1-indanone was synthesized and characterized by various spectroscopic techniques such as UV-Visible, NMR, IR and Mass Spectrometry. All the synthesized target compounds were subjected to MTT assay for cytotoxicity screening and evaluation of their anti-cancer activity on various cell lines of human cancer including glioblastoma (SNB-19), prostate cancer (PC-3), Lung cancer (NCI-H460), human ovarian carcinoma (SK-OV-3 and IGROV-1), human leukemia (K-562) and human colon cancer(HCT116).Three synthesized compounds showed promising anti-cancer activity against the colon cancer cell HCT 116 cells with IC50 ranging from 1.25and#177;0.02 to 5.04and#177;0.2 and#181;M. On the other hand all the compounds didn’t show cytotoxic activity against other forms of human cancer cells.

scholarly journals Anti-cancer activity of carbamate derivatives of melampomagnolide B

2014 ◽  
Vol 24 (15) ◽  
pp. 3499-3502 ◽  
Author(s):  
Venumadhav Janganati ◽  
Narsimha Reddy Penthala ◽  
Nikhil Reddy Madadi ◽  
Zheng Chen ◽  
Peter A. Crooks
Keyword(s):  
Anti Cancer ◽  
Derivatives Of ◽  
Cancer Activity
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