DNA/Protein Binding, Molecular Docking, and in Vitro Anticancer Activity of Some Thioether-Dipyrrinato Complexes

2013 ◽  
Vol 52 (24) ◽  
pp. 13984-13996 ◽  
Author(s):  
Rakesh Kumar Gupta ◽  
Gunjan Sharma ◽  
Rampal Pandey ◽  
Amit Kumar ◽  
Biplob Koch ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Binding ◽  
Anticancer Activity

Synthesis, DNA/protein binding, molecular docking, DNA cleavage and in vitro anticancer activity of nickel(ii) bis(thiosemicarbazone) complexes

RSC Advances ◽  
2015 ◽  
Vol 5 (57) ◽  
pp. 46031-46049 ◽  
Author(s):  
Jebiti Haribabu ◽  
Kumaramangalam Jeyalakshmi ◽  
Yuvaraj Arun ◽  
Nattamai S. P. Bhuvanesh ◽  
Paramasivan Thirumalai Perumal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Binding ◽  
Anticancer Activity ◽  
Dna Cleavage ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Thiosemicarbazone Complexes ◽  
Ct Dna

Cytotoxic nickel(ii) complexes with an N-substituted isatin thiosemicarbazone were synthesized and their interaction with CT DNA and BSA protein was investigated, which was supported by molecular docking studies.

scholarly journals Synthesis and crystal structure of new monometallic Ni(ii) and Co(ii) complexes with an asymmetrical aroylhydrazone: effects of the complexes on DNA/protein binding property, molecular docking, and in vitro anticancer activity

RSC Advances ◽  
2017 ◽  
Vol 7 (78) ◽  
pp. 49404-49422 ◽  
Author(s):  
Yueqin Li ◽  
Zhiwei Yang ◽  
Minya Zhou ◽  
Yun Li
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Protein Binding ◽  
Anticancer Activity ◽  
Cobalt Complexes ◽  
Docking Studies ◽  
Binding Property ◽  
Synthesis And Crystal Structure ◽  
Molecular Docking Studies

Cytotoxic nickel and cobalt complexes containing asymmetrical aroylhydrazone were synthesized and their interactions with HS–DNA and BSA protein were investigated, which was supported by molecular docking studies.

scholarly journals Synthesis, structure, DNA/protein binding, molecular docking and in vitro anticancer activity of two Schiff base coordinated copper(II) complexes

Polyhedron ◽  
2019 ◽  
Vol 171 ◽  
pp. 77-85 ◽  
Author(s):  
Subal Chandra Manna ◽  
Soumen Mistri ◽  
Apu Patra ◽  
Manas Kumar Mahish ◽  
Dama Saren ◽  
...  
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Protein Binding ◽  
Anticancer Activity

IN SILICO CHARACTERIZATION, MOLECULAR DOCKING, AND IN VITRO EVALUATION OF TRIAZOLE DERIVATIVES AS POTENTIAL ANTICANCER AGENTS

2021 ◽  
pp. 22-28
Author(s):  
HARSHITHA T ◽  
VINAY KUMAR T ◽  
VINEETHA T
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Docking Studies ◽  
Pharmacokinetic Parameters ◽  
Pancreatic Cell ◽  
Triazole Derivatives ◽  
Wet Lab

Objective: The objective of the study was to perform in silico molecular docking and in vitro anticancer studies of proposed 1,2,4-triazole derivatives for the determination of their anticancer activity. Methods: A series of 10 triazole compounds with different substituents were drawn in ACD Lab ChemSketch software. Molecular and biological properties were identified using Molinspiration software. The compounds that obeyed Lipinski rule of five are subjected for pharmacokinetic parameters prediction and docking analysis. SwissDock ADME software is used for the prediction of absorption, distribution, metabolism, and elimination. Then, the compounds are docked with target enzymes in Chimera software 1.14 version. The molecular docking studies revealed favorable molecular interactions and binding energies. The compounds that showed good docking results were synthesized through wet lab synthesis and further preceded for in vitro anticancer studies. Results: Three compounds are selected for wet lab synthesis due to their good docking results compared to other compounds. The synthesized compounds are subjected to different in vitro anticancer studies and found to be having potential anticancer activity. Conclusion: The pharmacokinetic and docking studies conclude that the triazole compounds have potential as anticancer agents. The in vitro anticancer studies revealed that the triazole derivatives are having high potency of anticancer activity against pancreatic cell lines.

Design, Synthesis, Anticancer Evaluation, and Molecular Docking Studies of Novel Benzoxazole Linked 1,3,4-Oxadiazoles

2021 ◽  
Vol 21 ◽  
Author(s):  
Sushmitha Bujji ◽  
Praveen Kumar E ◽  
Sree Kanth Sivan ◽  
Manjunatha DH ◽  
Subhashini N.J.P.
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Research Work ◽  
Docking Simulation ◽  
Research Field ◽  
Spectroscopic Techniques ◽  
Cancer Disease ◽  
Amide Derivatives

Background: Cancer disease is making a serious concern globally. Global cancer occurrence is steadily increasing every year. There is always a persistent need to develop new anticancer drugs with reduced side effects or act synergistically with the existing chemotherapeutics. Objective: Benzoxazoles are fused bicyclic nitrogen and oxygen-containing heterocyclic compounds and are considered biologically privileged scaffolds. We designed a synthetic route to link the benzoxazoles with oxadiazoles resulting in a better pharmacophore for anticancer activity. Methods: A series of novel amide derivatives of benzoxazole linked 1,3,4-oxadiazoles (10a-j) were synthesized and characterized by 1H NMR, 13C NMR, and mass spectroscopic techniques. The biological properties of the compounds were screened in vitro against four different tumor cell lines. Results: The results suggest that the compound 10b having 3,4,5-trimethoxy substitution on the phenyl ring exhibited potent anticancer activity in three cell lines (A549 = 0.13 ± 0.014 µM, MCF-7 = 0.10 ± 0.013 µM and HT-29 = 0.22 ± 0.017 µM). Notably, among the synthesized derivatives, compounds 10b, 10c, 10f, 10g, and 10i exhibited potent anticancer activity than the control IC50 in the range of 0.11 ± 0.02 to 0.93 ± 0.034 µM. Molecular docking simulation results showed compounds were stabilized by hydrogen bond and π-π interactions with the protein. Conclusion: The molecules showed comparable binding affinities with standard Combretastatin-A4. The present research work is preliminary and needs further studies to take the synthesized compounds to the next level in the cancer research field.

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