scholarly journals QSAR Analysis of Quinazolinyl-arylurea Derivatives as Potential Anti-Cancer Agents: GA-MLR Chemometric Approach

2021 ◽  
Vol 01 ◽  
Author(s):  
Medidi Srinivas ◽  
K Grace Neharika
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
Molecular Descriptors ◽  
Cancer Cell Lines ◽  
Structural Features ◽  
Anticancer Activities ◽  
Qsar Analysis ◽  
2D Qsar ◽  
Anti Cancer ◽  
Qsar Models

Background: Cancer is the most common malignancy in men and women globally. The tyrosine kinases and serine/threonine kinases are essential to cell mediators for extra & intra-cellular signal transduction processes and play a key role in cell proliferation, differentiation, migration, metabolism, and programmed cell deaths. In this context, kinases are considered as a potential drug target for cancer therapy. Methods: In the present study, a two-dimensional (2D) quantitative structure-activity relationship (2D-QSAR) was performed to analyze anticancer activities of 28 quinazolinyl-arylurea (QZA) derivatives based on the liver (BEL-7402), stomach (MGC-803), and colon (HCC-827) cancer cell lines using multiple linear regression (MLR) analysis. It was accomplished by using 2D-QSAR analysis on the available IC50 data of 28 molecules based on theoretical molecular descriptors to develop predictive models that correlate structural features of QZA derivatives to their anticancer activities. A suitable set of molecular descriptors such as constitutional, topological, geometrical, electrostatic, and quantum-chemical descriptors were calculated to represent the structural features of compounds. The genetic algorithm (GA) method was used to identify the important molecular descriptors to build the QSAR models and used to predict the anti-cancer activities. Results and Discussion: The obtained 2D-QSAR models were vigorously validated using various statistical metrics using leave-one-out (LOO) and external test set prediction approaches. The best predictive models by MLR gave highly significant square of correlation coefficient (R2train) values of 0.799, 0.815, and 0.779 for the training set and the correlation coefficients (R2test) were obtained 0.885, 0.929, and 0.774 for the test set for the liver, stomach, and colon cancer cell lines. The models also demonstrated good predictive power confirmed by the high value of cross-validated correlation coefficient Q2 value of 0.663, 0.717, and 0.671 for three different cancer cell lines. Importantly, the model's quality was judged as well based on mean absolute error (MAE) criteria and the results were consistent with proposed limits by Golbraikh and Tropsha. Conclusion: The QSAR results of the study indicated that the proposed models were robust and free from chance correlation. This study indicated that maxHBint7, SpMax8_Bhm, and ETA_Beta_ns_d have positively contributed descriptors for anti-cancer activity in the liver, stomach, and colon cancer cell lines and a detailed mechanistic interpretation of each model revealed important structural features that were responsible for favorable or unfavorable for anti-cancer activity. The predictive ability of the proposed models was good and may be useful for developing more potent quinazolinyl-arylurea compounds as anti-cancer agents.

Anti-Cancer and Kinases Inhibitor Activities of Synthesized Heterocyclic Substituted Thiophene Fused with Cyclohexane Derivatives

2017 ◽  
Vol 14 (1) ◽  
pp. 768-774 ◽  
Author(s):  
Abd El-Galil E Amr ◽  
Hassan Z Ghanem ◽  
Mohamed A Al-Omar ◽  
Mohamed M Abdalla ◽  
Mohamed G Assy ◽  
...  
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
Mechanism Of Action ◽  
Sphingosine Kinase ◽  
Cancer Cell Lines ◽  
Anticancer Activities ◽  
Kinase Inhibition ◽  
Wide Range ◽  
Anti Cancer

We herein report the anti-cancer and kinases inhibitor activities of some synthesized heterocyclic substituted thiophene fused with cyclohexane derivatives (Fig. 1) were synthesized before. Sixteen of these compounds were conveniently screened for their in vitro cytotoxicity against a wide range of cell lines, and showed potent activities against lung and leukemic cancer cell lines. The in vivo antilung and antileukemic cancers of the most active in vitro compounds was estimated and founded highly potent and compared to the standard drugs Bevacizumab and Etoposide. In search for the mechanism of action of anticancer activities it was found that these compounds exert its action via sphingosine kinase inhibition and inhibition of p53 ubiquitination.

scholarly journals Synthesis and evaluation of a series of resveratrol analogues as potent anti-cancer agents that target tubulin

MedChemComm ◽  
2015 ◽  
Vol 6 (5) ◽  
pp. 788-794 ◽  
Author(s):  
Nikhil R. Madadi ◽  
Hongliang Zong ◽  
Amit Ketkar ◽  
Chen Zheng ◽  
Narsimha R. Penthala ◽  
...  
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
Human Cancer ◽  
Cancer Cell Lines ◽  
Human Cancer Cell ◽  
Anticancer Activities ◽  
Human Cancer Cell Lines ◽  
Anti Cancer ◽  
Resveratrol Analogues

Novel resveratrol analogues have been synthesized and evaluated for their anticancer activities against a panel of 60 human cancer cell lines.

scholarly journals Pharmacoinformatics and Preclinical Studies of NSC765690 and NSC765599, Potential STAT3/CDK2/4/6 Inhibitors with Antitumor Activities against NCI60 Human Tumor Cell Lines

Biomedicines ◽  
2021 ◽  
Vol 9 (1) ◽  
pp. 92
Author(s):  
Bashir Lawal ◽  
Yen-Lin Liu ◽  
Ntlotlang Mokgautsi ◽  
Harshita Khedkar ◽  
Maryam Rachmawati Sumitra ◽  
...  
Keyword(s):  
Tumor Cell ◽  
Cell Lines ◽  
Cancer Cell ◽  
Human Tumor ◽  
Cancer Cell Lines ◽  
Tumor Cell Lines ◽  
Human Tumor Cell ◽  
Human Tumor Cell Lines ◽  
Anti Cancer

Signal transducer and activator of transcription 3 (STAT3) is a transcriptional regulator of a number of biological processes including cell differentiation, proliferation, survival, and angiogenesis, while cyclin-dependent kinases (CDKs) are a critical regulator of cell cycle progression. These proteins appear to play central roles in angiogenesis and cell survival and are widely implicated in tumor progression. In this study, we used the well-characterized US National Cancer Institute 60 (NCI60) human tumor cell lines to screen the in vitro anti-cancer activities of our novel small molecule derivatives (NSC765690 and NSC765599) of salicylanilide. Furthermore, we used the DTP-COMPARE algorithm and in silico drug target prediction to identify the potential molecular targets, and finally, we used molecular docking to assess the interaction between the compounds and prominent potential targets. We found that NSC765690 and NSC765599 exhibited an anti-proliferative effect against the 60 panels of NCI human cancer cell lines, and dose-dependent cytotoxic preference for NSCLC, melanoma, renal, and breast cancer cell lines. Protein–ligand interactions studies revealed that NSC765690 and NSC765599 were favored ligands for STAT3/CDK2/4/6. Moreover, cyclization of the salicylanilide core scaffold of NSC765690 mediated its higher anti-cancer activities and had greater potential to interact with STAT3/CDK2/4/6 than did NSC765599 with an open-ring structure. NSC765690 and NSC765599 met the required safety and criteria of a good drug candidate, and are thus worthy of further in-vitro and in-vivo investigations in tumor-bearing mice to assess their full therapeutic efficacy.

scholarly journals Saudi anti-human cancer plants database (SACPD): A collection of plants with anti-human cancer activities

2018 ◽  
Author(s):  
Ateeq Ahmed Al-Zahrani
Keyword(s):  
Saudi Arabia ◽  
Cell Lines ◽  
Anticancer Drugs ◽  
Plant Species ◽  
Cancer Cell ◽  
Human Cancer ◽  
Cancer Cell Lines ◽  
Anticancer Activities ◽  
Excellent Starting Point ◽  
Starting Point

Several anticancer drugs have been developed from natural products such as plants. Successful experiments in inhibiting the growth of human cancer cell lines using Saudi plants were published over the last three decades. Up to date, there is no Saudi anticancer plants database as a comprehensive source for the interesting data generated from these experiments. Therefore, there was a need for creating a database to collect, organize, search and retrieve such data. As a result, the current paper describes the generation of the Saudi anti-human cancer plants database (SACPD). The database contains most of the reported information about the naturally growing Saudi anticancer plants. SACPD comprises the scientific and local names of 91 plant species that grow naturally in Saudi Arabia. These species belong to 38 different taxonomic families. In Addition, 18 species that represent16 family of medicinal plants and are intensively sold in the local markets in Saudi Arabia were added to the database. The website provides interesting details, including plant part containing the anticancer bioactive compounds, plants locations and cancer/cell type against which they exhibit their anticancer activity. Our survey revealed that breast, liver and leukemia were the most studied cancer cell lines in Saudi Arabia with percentages of 27%, 19% and 15%, respectively. The current SACPD represents a nucleus around which more development efforts can expand to accommodate all future submissions about new Saudi plant species with anticancer activities. SACPD will provide an excellent starting point for researchers and pharmaceutical companies who are interested in developing new anticancer drugs. SACPD is available online at https://teeqrani1.wixsite.com/sapd

scholarly journals Theophylline exhibits anti-cancer activity via suppressing SRSF3 in cervical and breast cancer cell lines

Oncotarget ◽  
2017 ◽  
Vol 8 (60) ◽  
pp. 101461-101474 ◽  
Author(s):  
Yung-Lung Chang ◽  
Yu-Juei Hsu ◽  
Ying Chen ◽  
Yi-Wen Wang ◽  
Shih-Ming Huang
Keyword(s):  
Breast Cancer ◽  
Cell Lines ◽  
Cancer Cell ◽  
Breast Cancer Cell ◽  
Cancer Cell Lines ◽  
Breast Cancer Cell Lines ◽  
Anti Cancer ◽  
Cancer Activity

scholarly journals Redox Modulation at Work: Natural Phytoprotective Polysulfanes From Alliums Based on Redox-Active Sulfur

2018 ◽  
Vol 4 (5) ◽  
pp. 397-407 ◽  
Author(s):  
Awais Anwar ◽  
Emma Gould ◽  
Ryan Tinson ◽  
Javaid Iqbal ◽  
Chris Hamilton
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
Therapeutic Potential ◽  
Antimicrobial Properties ◽  
Molecular Targets ◽  
Cancer Cell Lines ◽  
Special Focus ◽  
Anticancer Activities ◽  
Comprehensive Overview ◽  
Anticancer Properties

Abstract Purpose of review This article provides a brief overview of natural phytoprotective products of allium with a special focus on the therapeutic potential of diallyl polysulfanes from garlic, their molecular targets and their fate in the living organisms. A comprehensive overview of antimicrobial and anticancer properties of published literature is presented for the reader to understand the effective concentrations of polysulfanes and their sensitivity towards different human pathogenic microbes, fungi, and cancer cell lines. Recent findings The article finds polysulfanes potentials as new generation novel antibiotics and chemo preventive agent. The effective dose rates of polysulfanes for antimicrobial properties are in the range of 0.5–40 mg/L and for anticancer 20–100 μM. The molecular targets for these redox modulators are mainly cellular thiols as well as inhibition and/or activation of certain cellular proteins in cancer cell lines. Summary Antimicrobial and anticancer activities of polysulfanes published in the literature indicate that with further development, they could be promising candidates for cancer prevention due to their selectivity towards abnormal cells.

scholarly journals 8-Hydroxycudraxanthone G Suppresses IL-8 Production in SP-C1 Tongue Cancer Cells

2014 ◽  
Vol 9 (1) ◽  
pp. 1934578X1400900
Author(s):  
Arlette S. Setiawan ◽  
Roosje R. Oewen ◽  
Supriatno ◽  
Willyanti Soewondo ◽  
Sidik ◽  
...  
Keyword(s):  
Cancer Cells ◽  
Cell Lines ◽  
Cancer Cell ◽  
Therapeutic Intervention ◽  
Tongue Cancer ◽  
Cancer Cell Line ◽  
Cancer Cell Lines ◽  
Garcinia Mangostana ◽  
Anti Cancer ◽  
Cancer Activity

Production of IL-8 primarily promotes angiogenic responses in cancer cells, which lead to favorable disease progression. Suppressing this production may, therefore, be a significant therapeutic intervention in targeting tumor angiogenesis. This study aimed to evaluate the reduction effects of xanthones in cancer cell lines. Nine known prenylated xanthones (1–9), isolated from the pericarp of Garcinia mangostana Linn (GML), were tested for their ability to suppress IL-8 (interleukin-8) of the SP-C1 (Supri's Clone 1) tongue cancer cell line. Of these compounds, 8-hydroxycudraxanthone-G (4) suppressed IL-8 within 48 hours. This is the first report of 8-hydroxycudraxanthone G suppressing the production of IL-8 (45% at 15.7 μg/mL in 48 hours). These results suggest that the prolonged suppression of IL-8 production by cancer cell lines is concerned in the anti-cancer activity of 8-hydroxycudraxanthone.

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