scholarly journals Comparative differential cytotoxicity of clinically used SERMs in human cancer lines of different origin and its predictive molecular docking studies of key target genes involved in cancer progression and treatment responses

2021 ◽  
pp. 100080
Author(s):  
Lakshmi S ◽  
Shanitha A ◽  
Shiny Dv ◽  
Rahul Bs ◽  
Saikant R ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cancer Progression ◽  
Target Genes ◽  
Human Cancer ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Treatment Responses ◽  
Different Origin

Furanone-functionalized benzothiazole derivatives: synthesis, in vitro cytotoxicity, ADME, and molecular docking studies

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Asif Husain ◽  
Silky Bedi ◽  
Shazia Parveen ◽  
Shah Alam Khan ◽  
Aftab Ahmad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cell Lines ◽  
Anticancer Agents ◽  
Human Cancer ◽  
Docking Studies ◽  
In Vitro Cytotoxicity ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Benzothiazole Derivatives

Abstract In the present study, a novel series of new furanone-based benzothiazole derivatives (4a-j) were synthesized from 4-(benzo[d]thiazol-2-yl)-4-oxobutanoic acid (3) as potential anticancer agents. In vitro cytotoxicity against three human cancer cell lines (A549, MCF7, and DUI45) revealed substantial activity. Di-substituted compound, 4i emerged as a promising anticancer compound which showed IC50 values of 7.2 ± 0.5, 6.6 ± 1.4, and 7.3 ± 0.1 µM against A549, MCF7, and DUI45 cell lines, respectively. Four compounds 4c, 4e, 4f, and 4i evaluated for their acute toxicity were found to be non-toxic on the two vital organs (liver and heart). Further, these compounds were found to be more efficient and less hepatotoxic in comparison to standard drug doxorubicin. Molecular docking studies carried out with VEGFR-2 revealed compounds 4a and 4i as potential VEGFR-2 kinase inhibitors. In silico ADME evaluation was carried out to estimate and predict drug-likeness. Compound 4i demonstrated the best ADME parameters. Based on the results of docking analyses, ADME, and in vitro cytotoxicity, compound 4i is identified as the lead compound for further development of anticancer agents.

scholarly journals NCX-4040, a Unique Nitric Oxide Donor, Induces Reversal of Drug-Resistance in Both ABCB1- and ABCG2-Expressing Multidrug Human Cancer Cells

Cancers ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1680
Author(s):  
Birandra K. Sinha ◽  
Lalith Perera ◽  
Ronald C. Cannon
Keyword(s):  
Nitric Oxide ◽  
Drug Resistance ◽  
Molecular Docking ◽  
Anticancer Drugs ◽  
Abc Transporters ◽  
Human Cancer ◽  
Docking Studies ◽  
Nitric Oxide Donor ◽  
Nitric Oxide Donors ◽  
Molecular Docking Studies

The emergence of multidrug resistance (MDR) in the clinic is a significant problem for a successful treatment of human cancers. Overexpression of various ABC transporters (P-gp, BCRP and MRP’s), which remove anticancer drugs in an ATP-dependent manner, is linked to the emergence of MDR. Attempts to modulate MDR have not been very successful in the clinic. Furthermore, no single agent has been found to significantly inhibit their functions to overcome clinical drug resistance. We have previously shown that nitric oxide (●NO) inhibits ATPase functions of ABC transporters, causing reversal of resistance to clinically active anticancer drugs. In this study, we have used cytotoxicity and molecular docking studies to show that NCX4040, a nitric oxide donor related to aspirin, inhibited the functions of ATPase which resulted in significant reversal of resistance to both adriamycin and topotecan in P-gp- and BCRP-expressing human cancer cell lines, respectively. We also used several other cytotoxic nitric oxide donors, e.g., molsidomine and S-nitroso glutathione; however, both P-gp- and BCRP-expressing cells were found to be highly resistant to these NO-donors. Molecular docking studies showed that NCX4040 binds to the nucleotide binding domains of the ATPase and interferes with further binding of ATP, resulting in decreased activities of these transporters. Our results are extremely promising and suggest that nitric oxide and other reactive species delivered to drug resistant tumor cells by well-designed nitric oxide donors could be useful in sensitizing anticancer drugs in multidrug resistant tumors expressing various ABC transporters.

Cycloplatinated(ii) complexes bearing 1,1′-bis(diphenylphosphino)ferrocene ligand: biological evaluation and molecular docking studies

2018 ◽  
Vol 42 (4) ◽  
pp. 2385-2392 ◽  
Author(s):  
Masood Fereidoonnezhad ◽  
Hamid R. Shahsavari ◽  
Sedigheh Abedanzadeh ◽  
Behnoosh Behchenari ◽  
Mojdeh Hossein-Abadi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cell Lines ◽  
Cancer Cell ◽  
Human Cancer ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Human Cancer Cell ◽  
Molecular Docking Studies ◽  
Human Cancer Cell Lines ◽  
High Cytotoxicity

Cycloplatinated(ii) complexes containing dppf ligand were prepared. These complexes exhibited high cytotoxicity and apoptosis-inducing activities to human cancer cell lines.

Homology Modeling of Mus Musculus CDK5 and Molecular Docking Studies with Flavonoids

2017 ◽  
Vol 9 (6) ◽  
Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik
Keyword(s):  
Molecular Docking ◽  
3D Model ◽  
Structural Features ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Cyclin Dependent Kinase ◽  
Ligand Complex ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Cyclin Dependent Kinase 5

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.

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