A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation

Thanh Q. Bui; Huynh Thi Phuong Loan; Tran Thi Ai My; Duong Tuan Quang; Bui Thi Phuong Thuy; Vo Duy Nhan; Phan Tu Quy; Pham Van Tat; Duy Quang Dao; Nguyen Tien Trung; Lam K. Huynh; Nguyen Thi Ai Nhung

doi:10.1039/d0ra05159d

A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation

RSC Advances ◽

10.1039/d0ra05159d ◽

2020 ◽

Vol 10 (51) ◽

pp. 30961-30974

Author(s):

Thanh Q. Bui ◽

Huynh Thi Phuong Loan ◽

Tran Thi Ai My ◽

Duong Tuan Quang ◽

Bui Thi Phuong Thuy ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Density Functional ◽

Docking Simulation ◽

Silver Complexes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Carbene Complexes ◽

Molecular Docking Simulation ◽

Simultaneous Inhibition

Simultaneous inhibition of silver–carbene complexes to ACE2 and PDB6LU7 is conducive for the prevention of SARS-CoV-2 infection: a virtual prediction.

Download Full-text

Density Functional Theory (DFT) investigation and molecular docking simulation of 1, 2, 4-Triazole derivatives as potent inhibitors against a receptor (DNA gyrase)

Egyptian Journal of Chemistry ◽

10.21608/ejchem.2020.21024.2253 ◽

2020 ◽

Vol 0 (0) ◽

pp. 0-0

Author(s):

SHOLA ELIJAH ADENIJI

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Density Functional ◽

Docking Simulation ◽

Dna Gyrase ◽

Functional Theory ◽

Molecular Docking Simulation ◽

Triazole Derivatives

Download Full-text

Interaction of Tamoxifen Analogs With the Pocket Site of Some Hormone Receptors. A Molecular Docking and Density Functional Theory Study

Frontiers in Chemistry ◽

10.3389/fchem.2018.00293 ◽

2018 ◽

Vol 6 ◽

Cited By ~ 1

Author(s):

Linda-Lucila Landeros-Martínez ◽

Daniel Glossman-Mitnik ◽

Norma Flores-Holguín

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Density Functional ◽

Hormone Receptors ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Surface-enhanced Raman scattering and density functional theory study of 1,4-benzenedithiol and its silver complexes

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.07.037 ◽

2013 ◽

Vol 116 ◽

pp. 214-219 ◽

Cited By ~ 4

Author(s):

Yangfan Shao ◽

Chongyang Li ◽

Yuanming Feng ◽

Wang Lin

Keyword(s):

Density Functional Theory ◽

Raman Scattering ◽

Density Functional ◽

Surface Enhanced Raman Scattering ◽

Silver Complexes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Surface Enhanced ◽

Surface Enhanced Raman ◽

Enhanced Raman Scattering

Download Full-text

Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

Download Full-text

Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

Download Full-text

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

Download Full-text

Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

Download Full-text

Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-013-0438-6 ◽

2014 ◽

Vol 88 (5) ◽

pp. 483-487 ◽

Cited By ~ 15

Author(s):

R. Majidi ◽

A. R. Karami

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text