Novel platinum complexes: Synthesis, characterization and molecular docking

2021 ◽  
Author(s):  
Mohammed N. Jasim ◽  
Abdulqader M. Abdulqader ◽  
Mohammed A. Awad
Keyword(s):  
Molecular Docking ◽  
Platinum Complexes

New bio-sensitive and biologically active single crystal of pyrimidine scaffold ligand and its gold and platinum complexes: DFT, antimicrobial, antioxidant, DNA interaction, molecular docking with DNA/BSA and anticancer studies

2018 ◽  
Vol 81 ◽  
pp. 144-156 ◽  
Author(s):  
Murugesan Sankarganesh ◽  
Jeyaraj Dhaveethu Raja ◽  
Karunganathan Sakthikumar ◽  
Rajadurai Vijay Solomon ◽  
Jegathalaprathaban Rajesh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Single Crystal ◽  
Platinum Complexes ◽  
Dna Interaction ◽  
Biologically Active

Three Pt-Pt Complexes with Donor-acceptor Feature: Anticancer Activity, DNA Binding Studies and Molecular Docking Simulation

2019 ◽  
Vol 19 (14) ◽  
pp. 1762-1774 ◽  
Author(s):  
Pezhman Ashoo ◽  
Reza Yousefi ◽  
Syed M. Nabavizadeh ◽  
Marzieh D. Aseman ◽  
Sareh Paziresh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Cell Viability ◽  
Anticancer Activity ◽  
Docking Simulation ◽  
Platinum Complexes ◽  
Binding Studies ◽  
Cell Viability Assay ◽  
Molecular Docking Simulation ◽  
Viability Assay

Background: Due to their unique properties and potential applications in variety of areas, recently, a special attention is given to the binuclear platinum (II) complexes. They reveal a highly tunable features upon the modification of their cyclometallating and bridging ligands. Objective: The aim of this study was to evaluate the anticancer activity and DNA binding affinity of three binuclear platinum (II) complexes, including ht-[(p-FC6H4)Pt(µ-PN)(µ-NP)PtMe2](CF3CO2)(1), ht-[(p- MeC6H4)Pt(µ-PN)(μ-NP)Pt(p MeC6H4) Me] (CF3CO2)(2) and ht-[Pt2Me3(µ-PN)2](CF3CO2) (3). Methods: MTT assay was performed to study the cell viability of Jurkat and MCF-7 lines against synthesized complexes, followed by apoptosis detection experiments. Several spectroscopic methods with molecular docking simulation were also used to investigate the detail of interaction of these platinum complexes with DNA. Results: Cell viability assay demonstrated a notable level of cytotoxicity for the synthetic platinum complexes. Further studies proved that a pathway of cell signaling initiating the apoptosis might be activated by these complexes, particularly in the case of complexes 1 and 2. The results of both UV-visible and CD measurements showed the significant ability of these complexes to interact with DNA. While fluorescence data revealed that these complexes cannot enter DNA structure by intercalation, molecular docking assessment proved their DNA groove binding ability. Conclusion: The remarkable apoptosis inducing activity of the binuclear platinum complexes 1 and 2 and their considerable interaction with DNA suggest them as the potential antitumor medicines.

EVALUATION OF IN-SILICO ANTICANCER POTENTIAL OF PYRETHROIDS: A COMPARATIVE MOLECULAR DOCKING STUDY

2015 ◽  
Author(s):  
Manik Ghosh ◽  
Kamal Kant ◽  
Anoop Kumar ◽  
Padma Behera ◽  
Naresh Rangra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Molecular Docking Study

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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