In Search of RdRp and Mpro Inhibitors against SARS CoV-2: Molecular Docking, Molecular Dynamic Simulations and ADMET Analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130488 ◽

2021 ◽

pp. 130488

Author(s):

Normi D. Gajjar ◽

Tejas M. Dhameliya ◽

Gaurang B. Shah

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations

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Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m -xylene

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.06.001 ◽

2018 ◽

Vol 1171 ◽

pp. 253-267 ◽

Author(s):

G. Venkatesh ◽

C. Kamal ◽

P. Vennila ◽

M. Govindaraju ◽

Y. Sheena Mary ◽

...

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Vibrational Spectra ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Fukui Functions

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Library-based lead compound discovery for CS-1 protein in multiple myeloma: homology modelling, molecular dynamic simulations, virtual screening and molecular docking

Molecular Simulation ◽

10.1080/08927022.2021.1971225 ◽

2021 ◽

pp. 1-14

Author(s):

Shahrzad Sepehrirad ◽

Arash Amanlou ◽

Kowsar Bagherzadeh ◽

Homa Azizian ◽

Massoud Amanlou

Keyword(s):

Multiple Myeloma ◽

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic ◽

Homology Modelling ◽

Molecular Dynamic Simulations ◽

Lead Compound ◽

Dynamic Simulations

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Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular dynamic simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1608305 ◽

2019 ◽

Vol 38 (5) ◽

pp. 1435-1447 ◽

Author(s):

Ying Wang ◽

Shasha Feng ◽

Huiyuan Gao ◽

Jian Wang

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

3D Qsar ◽

Molecular Dynamic Simulations ◽

Gram Negative Bacteria ◽

Dynamic Simulations ◽

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Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1947893 ◽

2021 ◽

pp. 1-12

Author(s):

Jishan Khan ◽

Shahenur Alam Sakib ◽

Shafi Mahmud ◽

Zidan Khan ◽

Mohammad Nazmul Islam ◽

...

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Citrus Limon ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Main Protease ◽

Quantum Computations

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Molecular modelling studies of 3,5-dipyridyl-1,2,4-triazole derivatives as xanthine oxidoreductase inhibitors using 3D-QSAR, Topomer CoMFA, molecular docking and molecular dynamic simulations

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2016.09.018 ◽

2016 ◽

Vol 68 ◽

pp. 64-73 ◽

Author(s):

Hong-jin Tang ◽

Lin Yang ◽

Jia-huang Li ◽

Jun Chen

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Molecular Modelling ◽

3D Qsar ◽

Molecular Dynamic Simulations ◽

Xanthine Oxidoreductase ◽

Dynamic Simulations ◽

Topomer Comfa ◽

Molecular Modelling Studies ◽

Modelling Studies

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Structural insights into the binding mode of flavonols with the active site of matrix metalloproteinase-9 through molecular docking and molecular dynamic simulations studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2017.1397058 ◽

2017 ◽

Vol 36 (14) ◽

pp. 3718-3739 ◽

Author(s):

Dhinakararajan Pradiba ◽

Murali Aarthy ◽

Velu Shunmugapriya ◽

Sanjeev Kumar Singh ◽

Mani Vasanthi

Keyword(s):

Molecular Docking ◽

Matrix Metalloproteinase ◽

Molecular Dynamic ◽

Active Site ◽

Binding Mode ◽

Matrix Metalloproteinase 9 ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Metalloproteinase 9 ◽

Structural Insights

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Screening of potential lead molecules against prioritised targets of multi-drug-resistant-Acinetobacter baumannii – insights from molecular docking, molecular dynamic simulations and in vitro assays

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1451387 ◽

2018 ◽

Vol 37 (5) ◽

pp. 1146-1169 ◽

Author(s):

Sinosh Skariyachan ◽

Meghna Manjunath ◽

Nikhil Bachappanavar

Keyword(s):

Molecular Docking ◽

Acinetobacter Baumannii ◽

Molecular Dynamic ◽

In Vitro Assays ◽

Molecular Dynamic Simulations ◽

Drug Resistant ◽

Dynamic Simulations

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Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.10.032 ◽

2017 ◽

Vol 1130 ◽

pp. 208-222 ◽

Author(s):

Renjith Raveendran Pillai ◽

Vidya V. Menon ◽

Y. Shyma Mary ◽

Stevan Armaković ◽

Sanja J. Armaković ◽

...

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

Docking Studies ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Molecular Docking Studies ◽

Spectroscopic Investigations

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3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2017.1326319 ◽

2017 ◽

Vol 36 (6) ◽

pp. 1463-1478 ◽

Author(s):

Maryam Abbasi ◽

Hojjat Sadeghi-Aliabadi ◽

Massoud Amanlou

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

3D Qsar ◽

Molecular Dynamic Simulations ◽

Hsp90 Inhibitors ◽

Dynamic Simulations

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In silico studies on CNR1 receptor and effective cyanobacterial drugs: Homology modelling, molecular docking and molecular dynamic simulations

Gene Reports ◽

10.1016/j.genrep.2019.100505 ◽

2019 ◽

Vol 17 ◽

pp. 100505

Author(s):

P. Manogar ◽

S. Vijayakumar ◽

S. Rajalakshmi ◽

M. Pugazhenthi ◽

P.K. Praseetha ◽

...

Keyword(s):

Molecular Docking ◽

Molecular Dynamic ◽

In Silico ◽

Homology Modelling ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

In Silico Studies

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