One new azido bridged dinuclear copper(ii) thiosemicarbazide complex: synthesis, DNA/protein binding, molecular docking study and cytotoxicity activity

2017 ◽  
Vol 41 (21) ◽  
pp. 12996-13011 ◽  
Author(s):  
Niladri Biswas ◽  
Sumit Khanra ◽  
Arnab Sarkar ◽  
Shamee Bhattacharjee ◽  
Deba Prasad Mandal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Binding ◽  
Cancer Cells ◽  
Cell Lines ◽  
Antiproliferative Activity ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Cytotoxicity Activity ◽  
Biological Potential

Biological potential of a copper(ii) complex found to exhibit in vitro antiproliferative activity towards two cell lines, AGS and A549 cancer cells.

scholarly journals Design, Synthesis, and Molecular Docking Study of Novel Heterocycles Incorporating 1,3,4-Thiadiazole Moiety as Potential Antimicrobial and Anticancer Agents

Molecules ◽  
2019 ◽  
Vol 24 (6) ◽  
pp. 1066 ◽  
Author(s):  
Mohamed El-Naggar ◽  
Hanan A. Sallam ◽  
Safaa S. Shaban ◽  
Salwa S. Abdel-Wahab ◽  
Abd El-Galil E. Amr ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cell Lines ◽  
Anticancer Agents ◽  
Human Cancer ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Reference Drug ◽  
Human Cancer Cell Lines ◽  
Dhfr Inhibitors

A new series of 5-(3,5-dinitrophenyl)-1,3,4-thiadiazole derivatives were prepared and evaluated for their in vitro antimicrobial, antitumor, and DHFR inhibition activity. Compounds 9, 10, 13, and 16 showed strong and broad-spectrum antimicrobial activity comparable to Amoxicillin and Fluconazole as positive antibiotic and antifungal controls, respectively. Compounds 6, 14, and 15 exhibited antitumor activity against four human cancer cell lines, CCRF-CEM leukemia, HCT-15 colon, PC-3 prostate, and UACC-257 melanoma cell lines using Doxorubicin as a reference drug. Compounds 10, 13, 14, and 15 proved to be the most active DHFR inhibitors with an IC50 range of 0.04 ± 0.82–1.00 ± 0.85 µM, in comparison with Methotrexate (IC50 = 0.14 ± 1.38 µM). The highly potent DHFR inhibitors shared a similar molecular docking mode and made a critical hydrogen bond and arene‒arene interactions via Ser59 and Phe31 amino acid residues, respectively.

scholarly journals Unexpected Synthesis, Single-Crystal X-ray Structure, Anticancer Activity, and Molecular Docking Studies of Certain 2–((Imidazole/Benzimidazol–2–yl)thio)–1–arylethanones

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 446
Author(s):  
Tarfah Al-Warhi ◽  
Mohamed Said ◽  
Mahmoud El Hassab ◽  
Nada Aljaeed ◽  
Hazem Ghabour ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Single Crystal ◽  
Cell Lines ◽  
Docking Study ◽  
Anticancer Activities ◽  
Molecular Docking Study ◽  
X Ray ◽  
Mcf 7

In connection with our research program concerning development of novel effective benzimidazole-based anticancer candidates, herein we describe a new unexpected synthetic route to obtain a series of 2–((imidazole/benzimidazol2–yl)thio)1–arylethanones endowed with promising anti-breast cancer and Cyclin-dependent kinase 2 (CDK2) inhibitory activities. Contrary to expectations, products for the reaction of 2–mercaptoimidazole/benzimidazole 2a,b with β–keto esters 6a–c were unambiguously assigned as 2–((imidazol/benzimidazol2–yl)thio)1–arylethanones 10a–f based on NMR spectroscopy and single-crystal X-ray crystallographic analyses. In vitro anticancer activities for herein reported imidazole/benzimidazoles 10a–f were assessed through a cell-based assay against human breast cancer T4–7D and MCF–7 cell lines. Benzimidazoles 10d–f exerted better anti-proliferative action towards T4–7D and MCF–7 cell lines than their corresponding imidazole counterparts 10a–c. Furthermore, a molecular docking study suggested CDK2 kinase as a potential enzymatic target for benzimidazoles 10d–f, and investigated their possible binding pattern and interactions within CDK2 active site. Thereafter, benzimidazoles 10d–f were in vitro examined for their CDK2 inhibitory action, where they exerted good activity. Finally, several key ADME and druglikeness properties were predicted by the SwissADME online tool. Interestingly, benzimidazoles 10d–f were found to have no violations in all druglikeness rules (Veber, Lipinski, Ghose, Muegge, and Egan). In addition, they had neither PAINS nor structural alerts (Brenks). In conclusion, benzimidazoles 10d–f demonstrated not only a promising anticancer activities but also an acceptable ADME and physicochemical properties especially benzimidazole 10e.

scholarly journals Iron Chelation Properties of Green Tea Epigallocatechin-3-Gallate (EGCG) in Colorectal Cancer Cells: Analysis on Tfr/Fth Regulations and Molecular Docking

2020 ◽  
Vol 2020 ◽  
pp. 1-8
Author(s):  
Zarith Nameyrra Md Nesran ◽  
Nurul Husna Shafie ◽  
Siti Farah Md Tohid ◽  
Mohd Esa Norhaizan ◽  
Amin Ismail
Keyword(s):  
Colorectal Cancer ◽  
Molecular Docking ◽  
Cancer Cells ◽  
Green Tea ◽  
Iron Chelation ◽  
Docking Study ◽  
Therapeutic Effects ◽  
Molecular Docking Study ◽  
Colorectal Cancer Cells

In many studies, green tea epigallocatechin-3-gallate (EGCG) has already shown its therapeutic effects in colorectal cancer cells (CRC). However, its mechanism of actions in CRC is poorly elucidated. Hence, this study attempts to elucidate the mechanism of actions of green tea ECGG via iron chelation activity in CRC. In order to investigate this property, HT-29 cell lines (CRC) were treated with EGCG for 24 h, 48 h, and 72 h. From western blot analysis, EGCG had upregulated transferrin receptor (TfR) protein and downregulated Ferritin-H (FtH) protein indicating that iron chelation activity has occurred in CRC. Meanwhile, the molecular docking study demonstrated that EGCG is able to strongly interact the ferritin protein with a high binding affinity (−7.3 kcal/mol) via strong hydrogen bindings to glutamic acid 64 and lysine 71; two moderate hydrogen bindings to asparagine 74 and a hydrophobic interaction to the hydrophobic pocket of lysine 71. The strong interaction predicted between EGCG to ferritin may lead to inhibition of ferritin by EGCG, thus supporting the downregulation of FtH observed in in vitro studies. Molecular docking study of TfR to EGCG cannot be modulated based on the in vitro results. In conclusion, EGCG possesses iron chelator property in CRC and this potential could be further exploited for CRC treatment.

In vitro cytotoxicity of Clinacanthus nutans fractions on breast cancer cells and molecular docking study of sulphur containing compounds against caspase-3

2020 ◽  
Vol 135 ◽  
pp. 110869 ◽  
Author(s):  
Roziasyahira Mutazah ◽  
Hazrulrizawati Abd Hamid ◽  
Aizi Nor Mazila Ramli ◽  
Mohd Fadhlizil Fasihi Mohd Aluwi ◽  
Mashitah M. Yusoff
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Cancer Cells ◽  
Breast Cancer Cells ◽  
Caspase 3 ◽  
Docking Study ◽  
In Vitro Cytotoxicity ◽  
Molecular Docking Study ◽  
Clinacanthus Nutans

scholarly journals Design, Synthesis, and Anticancer Activities of Novel 2-Amino-4-phenylthiazole Scaffold Containing Amide Moieties

2018 ◽  
Vol 2018 ◽  
pp. 1-8 ◽  
Author(s):  
Zhi-Hua Zhang ◽  
Hong-Mei Wu ◽  
Sai-Nan Deng ◽  
Xiao-Yu Cai ◽  
Yu Yao ◽  
...  
Keyword(s):  
Cell Lines ◽  
Antiproliferative Activity ◽  
Human Cancer ◽  
Structural Characteristics ◽  
Docking Study ◽  
Anticancer Activities ◽  
Molecular Docking Study ◽  
Human Cancer Cell Lines ◽  
Biological Studies

Appropriately substituted 2-amino-4-phenylthiazole derivatives were designed and synthesized according to the structural characteristics of crizotinib. The obtained compounds were characterized using 1H NMR, 13C NMR, and HRMS. The target compounds 5a–o were evaluated for their in vitro antiproliferative activity against A549, HeLa, HT29, and Karpas299 human cancer cell lines. Based on results of biological studies, some of these compounds exhibited significant antiproliferative activity. Compound 5b possessed outstanding growth inhibitory effects on the four cell lines, especially for HT29 cell with IC50 value of 2.01 µM. Along with the biological assay data, a molecular docking study suggests that the target compounds were a potential inhibitor.

scholarly journals Involvement of P-gp on Reversing Multidrug Resistance Effects of 23-Hydroxybetulinic Acid on Chemotherapeutic Agents

2021 ◽  
Vol 12 ◽  
Author(s):  
Zhihao Liu ◽  
Xiaozhou Wen ◽  
Guangji Wang ◽  
Ying Zhou
Keyword(s):  
Molecular Docking ◽  
Multidrug Resistance ◽  
Biological Effects ◽  
Docking Study ◽  
Chemotherapeutic Agents ◽  
Potential Interaction ◽  
Molecular Docking Study ◽  
Cytotoxicity Activity ◽  
Mcf 7

Betulinic acid (BA) and 23-Hydroxybetulinic acid (23-HBA) are natural products with similar structures, which show a range of biological effects including cytotoxicity activity. The aim of current research was to investigate and evaluate the combinational cytotoxicity of BA and 23-HBA with chemotherapeutic agents in vitro, and to clarify the potential interaction and related mechanism with P-gp. Instead of BA, 23-HBA could increase cytotoxicity of MCF-7/ADR cells to adriamaycin (ADR) and vincristine (VCR). The intracellular accumulation of ADR/VCR in MCF-7/ADR cells was obviously increased in the presence of 23-HBA. Furthermore, 23-HBA could show dose-dependent increase on the transport of VCR and digoxin, which are typical P-gp substrates, in both MDCK-MDR1 and Caco-2 cells. However, the transport of BA and 23-HBA was not influenced by P-gp inhibition in MDCK-MDR1 cells. MDR1 shift assay and molecular docking model suggested that both compounds showed interaction with P-gp, yet the binding affinity and sites are different. In conclusion, 23-HBA could strongly improve the efficacy of anti-tumor agents in multidrug resistance (MDR) cells, which was related to P-gp inhibition. The MDR1 shift assay and molecular docking study further revealed that 23-HBA and BA showed different interaction modes with P-gp.

Antitubercular Potential of Novel Isoxazole Encompassed 1, 2, 4-Triazoles: Design, Synthesis, Molecular Docking Study and Evaluation of Antitubercular Activity

2020 ◽  
Vol 18 ◽  
Author(s):  
Neenu Ganesh ◽  
Arun Kumar S ◽  
Manisha Singh ◽  
Venkaraddi Mangannavar Chandrashekar ◽  
Gurubasavaraj Veeranna Pujar
Keyword(s):  
Molecular Docking ◽  
Cell Lines ◽  
Normal Cell ◽  
Antitubercular Activity ◽  
Docking Study ◽  
Amino Acid Residues ◽  
Antitubercular Agents ◽  
Molecular Docking Study ◽  
Good Safety Profile

Background: Decaprenylphosphoryl-β-D-ribose epimerase (DprE1), a flavoprotein enzyme engaged in the biosynthesis of decaprenylphosphoryl-β-D-arabinofuranose (DPA), is the only contributor of arabinose residues which is fundamental for the mycobacterium cell wall constituents. DprE1 is an interesting target for antitubercular agent and has been exploring to develop potential chemical entities as antitubercular agents. Objective: The objective of study is the development of novel antitubercular agents targeting Mtb Decaprenylphosphoryl-βD-ribose epimerase (DprE1). Methods: A series of isoxazole encompassed 1, 2, 4-triazoles were designed based on the antitubercular potential of triazoles and structural features of DprE1 inhibitors. Designed 1, 2, 4-triazoles were synthesized and characterized by spectral studies. The in vitro anti-TB activity of the compounds was screened against Mycobacterium tuberculosis H37Rv strain.by Microplate Almar Blue Assay and in vitro cytotoxicity against normal cell lines by MTT assay. Molecular docking study was carried out on DprE1 enzyme to understand designed compounds interactions with amino acid residues at the active site. Results: Antitubercular activity data revels that eight compounds (6d, 6e,7d, 7e, 10d, 10e, 11d and 11e) have shown promising antitubercular activity with minimum inhibitory concentration at 1.6µg/mL. Cytotoxicity data of anti-TB active compounds demonstrate the good safety profile on normal cell lines. Conclusion: Eight compounds have shown promising antitubercular activity with good safety profile on normal cell lines. Molecular docking study ascertain that the synthesized compounds have shown non-covalent interactions with amino acid residues of DprE1 enzyme.

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