Investigation on the Binding Properties of N1 Neuraminidase of H5N1 Influenza Virus in Complex with Fluorinated Sialic Acid Analog Compounds—a Study by Molecular Docking and Molecular Dynamics Simulations

H5n1 Influenza Virus ◽

Binding Properties ◽

H5n1 Influenza ◽

Acid Analog ◽

Design of fluorinated sialic acid analog inhibitor to H5 hemagglutinin of H5N1 influenza virus through molecular dynamics simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1677500 ◽

2019 ◽

Vol 38 (12) ◽

pp. 3504-3513

Author(s):

R. A. Jeyaram ◽

C. Anu Radha ◽

M. Michael Gromiha ◽

K. Veluraja

Keyword(s):

Molecular Dynamics ◽

Influenza Virus ◽

Sialic Acid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

H5n1 Influenza Virus ◽

H5n1 Influenza ◽

Acid Analog

Systematic probing of an atomic charge set of sialic acid disaccharides for the rational molecular modeling of avian influenza virus based on molecular dynamics simulations

Carbohydrate Research ◽

10.1016/j.carres.2008.12.018 ◽

2009 ◽

Vol 344 (4) ◽

pp. 541-544 ◽

Cited By ~ 3

Author(s):

Youngjin Choi ◽

Hyunmyung Kim ◽

Kum Won Cho ◽

Seung R. Paik ◽

Hyun-Won Kim ◽

...

Keyword(s):

Molecular Dynamics ◽

Influenza Virus ◽

Sialic Acid ◽

Molecular Modeling ◽

Avian Influenza ◽

Avian Influenza Virus ◽

Atomic Charge ◽

Insight into the Oseltamivir Resistance R292K Mutation in H5N1 Influenza Virus: A Molecular Docking and Molecular Dynamics Approach

Cell Biochemistry and Biophysics ◽

10.1007/s12013-013-9709-2 ◽

2013 ◽

Vol 68 (2) ◽

pp. 291-299 ◽

Cited By ~ 8

Author(s):

V. Karthick ◽

K. Ramanathan

Keyword(s):

Molecular Dynamics ◽

Influenza Virus ◽

Molecular Docking ◽

H5n1 Influenza Virus ◽

Influenza Virus A ◽

Oseltamivir Resistance ◽

H5n1 Influenza ◽

Insight Into

Therapeutic p28 peptide targets essential H1N1 influenza virus proteins: insights from docking and molecular dynamics simulations

Molecular Diversity ◽

10.1007/s11030-021-10193-8 ◽

2021 ◽

Author(s):

Santanu Sasidharan ◽

Vijayakumar Gosu ◽

Donghyun Shin ◽

Subhradip Nath ◽

Timir Tripathi ◽

...

Keyword(s):

Molecular Dynamics ◽

Influenza Virus ◽

H1n1 Influenza ◽

H1n1 Influenza Virus ◽

Dynamics Simulations ◽

Virus Proteins

Structural investigation of tetrahydropteridin analogues as selective PLK1 inhibitors for treating cancer through combined QSAR techniques, molecular docking, and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116235 ◽

2021 ◽

Vol 335 ◽

pp. 116235

Author(s):

Jian-Bo Tong ◽

Ding Luo ◽

Shuai Bian ◽

Xing Zhang

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Structural Investigation ◽

Investigation of the newly characterized baimantuoluoamide a and baimantuoluoamide b alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.129925 ◽

2021 ◽

Vol 1230 ◽

pp. 129925

Author(s):

K. Gurushankar ◽

Hrvoje Rimac ◽

V. Potemkin ◽

M. Grishina

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Cyclin Dependent Kinase ◽

Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1956591 ◽

2021 ◽

pp. 1-16

Author(s):

Fangfang Wang ◽

Wei Yang ◽

Hongping Liu ◽

Bo Zhou

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

3D Qsar ◽

Structural Features ◽

Free Energy Calculations ◽

Qsar Modeling ◽

Quinazoline Derivatives ◽

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1873863 ◽

2021 ◽

pp. 1-9

Author(s):

Mahendera Kumar Meena ◽

Durgesh Kumar ◽

Kamlesh Kumari ◽

Nagendra Kumar Kaushik ◽

Rammapa Venkatesh Kumar ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Temperature Dependent ◽

Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations

SAR and QSAR in Environmental Research ◽

10.1080/1062936x.2021.1960601 ◽

2021 ◽

pp. 1-20

Author(s):

A. Arwansyah ◽

A.R. Arif ◽

I. Ramli ◽

I. Kurniawan ◽

S. Sukarti ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Modelling ◽

Homology Modelling ◽

Dynamics Simulations ◽

Integrated Study

Treatment of Liver Disease using Secondary Metabolites of Azadirachta indica by Molecular Docking and Molecular Dynamics Simulations

10.22541/au.160369567.77185532/v1 ◽

2020 ◽

Author(s):

Divya Singh ◽

Noopur Khare

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Liver Disease ◽

Secondary Metabolites ◽

Azadirachta Indica ◽