scholarly journals Density functional theory calculations and molecular docking of 2-phenylbenzimidazoles with estrogen receptor for quantitative structure-activity relationship studies

2021 ◽  
pp. 44-44
Author(s):  
Mahani Madadi ◽  
Sayed Mohammadi ◽  
Khadije Anjomshoa
Keyword(s):  
Density Functional Theory ◽  
Estrogen Receptor ◽  
Dipole Moment ◽  
Molecular Docking ◽  
Anticancer Agents ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Pharmaceutical Chemistry ◽  
Benzimidazole Derivatives ◽  
Functional Theory

Benzimidazole derivatives, especially 2-phenylbenzimidazole with various substituents on the C-5, C-2, and C-6 positions, are so important in pharmaceutical chemistry. Multiple linear regression was applied to predict the activity of 27 novel 2-phenylbenzimidazole derivatives as anticancer agents. At first, we effort to create a QSAR model for a selected series of novel 2-phenyl-benzimidazole with density functional theory and molecular docking descriptors. Then, we tried to investigate the nature of the interactions between 2-pheny-lbenzimidazole derivatives and the Estrogen Receptor by using the molecular docking method. Six descriptors of MATS4e, GATS5e, R6v, R1v+, dipole moment, and torsional free energy were selected for modelling. Due to docking results, increasing the binding energy, and decreasing the dipole moment could be increasing of inhibitor activity.

Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode

Nanoscale ◽  
2014 ◽  
Vol 6 (10) ◽  
pp. 5545-5550 ◽  
Author(s):  
De-en Jiang ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Solvent Polarity ◽  
Density Functional Theory Calculations ◽  
Organic Electrolyte ◽  
Functional Theory ◽  
Organic Electrolytes

Classical density functional theory calculations suggest that there is an optimal dipole moment for the solvent in an organic electrolyte supercapacitor.

Molecular Docking, Drug-Likeness and ADMET Analysis, Application of Density Functional Theory (DFT) and Molecular Dynamics (MD) Simulation to the Phytochemicals from Withania Somnifera as a Potential Antagonist of Estrogen Receptor Alpha (ER-α)

2020 ◽  
Vol 16 ◽  
Author(s):  
Alamgir Hossain
Keyword(s):  
Breast Cancer ◽  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Estrogen Receptor ◽  
Molecular Docking ◽  
Density Functional ◽  
Estrogen Receptor Alpha ◽  
Md Simulation ◽  
Withania Somnifera ◽  
Functional Theory

Introduction: Breast cancer is one of the leading causes of death of women every year. Estrogen receptor alpha (ER-α) is an important pathway that is responsible for the development of breast cancer. Tamoxifen is the most commonly used to treat breast cancer. But the main drawback of using the drug is that it increases the risk of uterine cancer, stroke,and pulmonary embolism. Methods: In this research, the in-silico approach was followed to get the anticancer agent from Withania somnifera as the root extract of the plant is active against breast cancer. For this, 15 bioactive molecules were subjected to molecular docking and got 9 molecules comparing the consensus binding affinity of H3B-9224. Results: After rescoring, drug-likeness analysis, and ADMET analysis of the molecules were done and 3 molecules remained. These 3 molecules showed good ADMET properties which arecrucial requirements in the drug discovery process. Their activity was checked by applying density functional theory (DFT) and all of them showed good reactivity. Their binding interaction was also evaluated. Conclusion: Finally, the stability of those molecules checked by applying molecular dynamics (MD) simulation. After this simulation, 2 molecules remained that had good stability with the protein during the simulation period.

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