scholarly journals Molecular Docking and ADME Study of Quinoline and Chalcone based Derivatives for Anti-Cancer Activity

2021 ◽  
Vol 12 (3) ◽  
pp. 2252-2264
Author(s):  
Kuldeep Patel ◽  
Richa Dubey ◽  
Shaifali Soni ◽  
Jagdish Chandra Rathi ◽  
Neerupma Dhiman
Keyword(s):  
Molecular Docking ◽  
Laboratory Studies ◽  
Reference Compound ◽  
Docking Score ◽  
Anti Cancer ◽  
The World ◽  
Time Required ◽  
The Cost ◽  
Adme Study ◽  
Cancer Activity

Cancer is a big issue that affects people all over the world. It develops as a result of uncontrolled cell growth. The interaction between developed ligands and thymine phosphorylation was investigated in this study, which was computationally optimized. The aim of this study was to examine the anticancerous activity of designed ligands in thymine phosphorylation (PDB ID: 1UOU) in order to minimize the cost and time required to develop a novel anticancer drug with minimal side effects. All the designed ligands showed mild to excellent binding with proteins. Most of the ligands exhibited better interaction compared to reference compound Tamoxifen with pdb files. Some of the designed ligands among (1-7) in qunoline derivatives and (1-5) in Chalcone derivatives showed excellent docking scores with PDB file (1UOU) of thymine phosphorylation. All the designed ligands and Zinc databases were docked with 1UOU PDB files of protein, and it was found that out of twenty-five designed ligands in Qunoline series, ligand 25 showed the best binding (docking score −8.268) with 1UOU PDB of protein thymine phosphorylation. And that out of ten designed ligands in Chalcone series, ligand K1 showed the best binding (docking score −9.433) with 1UOU PDB of protein thymine phosphorylation. Docked ligand cavity of ligand ku 25 in qunoline series and K 9 in Chalcone series showed important hydrophobic/non-polar residues such as Ile199, Ile316, Trp119, Phe168, Ile198, Cys172, Tyr188, Tyr398, Tyr435, Phe343, Tyr60, Leu328, Leu171, and showed pi-pi interaction with Tyr326. Further wet laboratory studies are continued in our laboratory to confirm and find out the efficiency and activity of target compounds.

scholarly journals INSILICO DRUG DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL COUMARIN DERIVATIVES AS ANTI-CANCER AGENTS

2017 ◽  
Vol 10 (4) ◽  
pp. 335 ◽  
Author(s):  
Simpi Mehta ◽  
Seema R Pathak
Keyword(s):  
Molecular Docking ◽  
Amine Oxidase ◽  
Docking Studies ◽  
Coumarin Derivatives ◽  
Ramachandran Plot ◽  
Reference Compound ◽  
Hydrophobic Residue ◽  
Docking Score ◽  
Anti Cancer ◽  
Wet Lab

 Objective: Cancer is the major worldwide problem. It arises due to uncontrolled growth of cells. In the present study a series of novel coumarin derivatives were designed and computationallyoptimized to investigate the interaction between designed ligands and 10 pdb files of five selected proteins. The objective here was to analyse in silico anticancerous activity  of designed ligands to reduce cost and time for getting novel anticancerous drug with minimum side effects.Methods: Docking studies were performed to find outmaximum interaction between designed ligands  and  selected five proteins  using Schrondinger software Maestro. Capecitabin has been used as reference compound. Structures of selected proteins were downloaded from protein data bank.Results: All the designed ligands showed mild to excellent binding with proteins.Most of the ligands exhibited better interaction  compared to reference compoundcapacitabin with all pdb files. Some of  designed ligands amongst (1-7) showed excellent docking score with  all pdb files(2v5z, 2v60, 2v61) ofAmine oxidase. Conclusion: All the designed ligands were docked with ten pdb files of five different proteins and it was found that out of seven designed ligand, ligand 4 showed best binding (docking score -10.139 ) with  pdb 2v5z of protein Amine oxidase. Docked ligand cavity of ligand 4 showed  important hydrophobic/non polar residues such asIle199,Ile316,Trp119,Phe168,Ile198,Cys172,Tyr188,Tyr398,Tyr435,Phe343,Tyr60,Leu328,Leu171 and showed pi-pi interaction with Tyr326.Further wet lab studies are continued in our laboratory to  confirm and find out efficiency and activity of target compounds.Keywords: Docking, Mono Amine Oxidase, Coumarin derivatives, Anticancerous activity, binding energy, Ramachandran Plot, Hydrophobic residue.

Synthesis and Anticancer Activity of 9-O-Pyrazole Alkyl Substituted Berberine Derivatives

2019 ◽  
Vol 18 (11) ◽  
pp. 1639-1648 ◽  
Author(s):  
Daipeng Xiao ◽  
Fen He ◽  
Dongming Peng ◽  
Min Zou ◽  
Junying Peng ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Human Lung Cancer ◽  
Drug Candidate ◽  
Molecular Docking Study ◽  
Protective Function ◽  
Anti Cancer ◽  
Cancer Activity

Background: Berberine (BBR), an isoquinoline plant alkaloid isolated from plants such as Coptis chinensis and Hydrastis canadensis, own multiple pharmacological activities. Objective: In this study, seven BBR derivatives were synthesized and their anticancer activity against HeLa cervical and A549 human lung cancer cell lines were evaluated in vitro. Methods: The anti-cancer activity was measured by MTT assay, and apoptosis was demonstrated by the annexin V-FITC/PI staining assay. The intracellular oxidative stress was investigated through DCFH-DA assay. The molecular docking study was carried out in molecular operating environment (MOE). Results: Compound B3 and B5 showed enhanced anti-cancer activity compared with BBR, the IC50 for compound B3 and B5 were significantly lower than BBR, and compound B3 at the concentration of 64 or 128 µM induced apoptosis in HeLa and A549 cell lines. The reactive oxygen species (ROS) was generated in both cell lines when treated with 100 µM of all the compounds, and compound B3 and B5 induced higher activity in the generation of ROS, while compound B3 exhibited the highest activity, these results are in accordance with the cytotoxicity results, indicating the cytotoxicity were mostly generated from the oxidative stress. In addition, molecular docking analysis showed that compound B3 had the greatest affinity with Hsp90. Upon binding, the protective function of Hsp90 was lost, which might explain its higher cytotoxicity from molecular interaction aspect. Conclusion: All the results demonstrated that compound B3 and B5 showed significantly higher anti-cancer ability than BBR, and compound B3 is a promising anticancer drug candidate.

scholarly journals Molecular docking based screening of novel designed chalcone series of compounds for their anti-cancer activity targeting EGFR kinase domain

2015 ◽  
Vol 11 (7) ◽  
pp. 322-329 ◽  
Author(s):  
Chennu Rao ◽  
◽  
Rajendra Prasad Yejella ◽  
Rehman Rehman ◽  
Syed Hussain Basha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Kinase Domain ◽  
Anti Cancer ◽  
Cancer Activity ◽  
Egfr Kinase

Boesenbergia pandurata as Anti-breast Cancer: Molecular Docking and ADMET Study

2021 ◽  
Vol 19 ◽  
Author(s):  
Mohammad Rizki Fadhil Pratama ◽  
Ersanda Nurma Praditapuspa ◽  
Dini Kesuma ◽  
Hadi Poerwono ◽  
Tri Widiandani ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
Cancer Cells ◽  
Crucial Role ◽  
Pharmacological Activities ◽  
Docking Score ◽  
Receptor Interactions ◽  
Further Development ◽  
Cancer Activity

Background: Boesenbergia pandurata or fingerroot is known to have various pharmacological activities, including anticancer. Extracts from these plants are known to inhibit the growth of cancer cells, including breast cancer. Anti-breast cancer activity is significantly influenced by the inhibition of two receptors: ER-α and HER2. However, it is unknown which metabolites of B. pandurata play the most crucial role in their anticancer activity Objective: This study aimed to determine the metabolites of B. pandurata with the best potential as ER-α and HER2 inhibitors. Method: The method used was molecular docking of several B. pandurata metabolites to ER-α and HER2 receptors, followed by an ADMET study of several metabolites with the best docking results. Results: The docking results showed eight metabolites with the best docking results for the two receptors based on the docking score and ligand-receptor interactions. Of these eight compounds, compounds 11 ((2S)-7,8-dihydro-5-hydroxy-2-methyl-2-(4''-methyl-3''-pentenyl)-8-phenyl-2H,6H-benzo(1,2-b-5,4-b')dipyran-6-one) and 34 (geranyl-2,4-dihydroxy-6-phenethylbenzoate) showed the potential to inhibit both receptors. Both ADMET profiles also show mixed results but still allow for further development Conclusion: In conclusion, the metabolites of B. pandurata, especially compounds 11 and 34, can be developed as anti-breast cancer through the inhibition of ER-α and HER2.

Molecular docking and ADMET study of quinoline-based derivatives for anti-cancer activity

2013 ◽  
Vol 1 (1) ◽  
pp. 1
Author(s):  
Manoj Kumar Mahto ◽  
Khunza Meraj ◽  
Karaneh Eftekhari ◽  
Motahari Nejad Zeinab ◽  
Gundluru Poojitha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anti Cancer ◽  
Cancer Activity

Molecular docking prediction and in vitro studies elucidate anti-cancer activity of phytoestrogens

Life Sciences ◽  
2017 ◽  
Vol 185 ◽  
pp. 73-84 ◽  
Author(s):  
Shreelekha Dutta ◽  
Prashant S. Kharkar ◽  
Niteshkumar U. Sahu ◽  
Aparna Khanna
Keyword(s):  
Molecular Docking ◽  
In Vitro Studies ◽  
Anti Cancer ◽  
Cancer Activity
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