Comparative molecular docking and molecular‐dynamic simulation of wild‐type‐ and mutant carboxylesterase with BTA‐hydrolase for enhanced binding to plastic

A potential anticancer dihydropyrimidine derivative and its protein binding mechanism by multispectroscopic, molecular docking and molecular dynamic simulation along with its in-silico toxicity and metabolic profile

European Journal of Pharmaceutical Sciences ◽

10.1016/j.ejps.2020.105686 ◽

2021 ◽

Vol 158 ◽

pp. 105686

Author(s):

Tanveer A. Wani ◽

Nawaf Alsaif ◽

Mohammed M. Alanazi ◽

Ahmed H. Bakheit ◽

Seema Zargar ◽

...

Keyword(s):

Molecular Docking ◽

Protein Binding ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

In Silico ◽

Metabolic Profile ◽

Binding Mechanism ◽

In Silico Toxicity

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Identification of novel small molecule inhibitors for endoplasmic reticulum oxidoreductase 1α (ERO1α) enzyme: structure-based molecular docking and molecular dynamic simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1984308 ◽

2021 ◽

pp. 1-15

Author(s):

Hussam Albassam ◽

Chetan H. Mehta ◽

Usha Y. Nayak

Keyword(s):

Endoplasmic Reticulum ◽

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Small Molecule ◽

Small Molecule Inhibitors ◽

Enzyme Structure ◽

Simulation Studies

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Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2020.10.139 ◽

2020 ◽

Vol 165 ◽

pp. 2326-2337

Author(s):

Shohreh Vanaei ◽

Mohammad Salemizadeh Parizi ◽

Saeed Abdolhosseini ◽

Iman Katouzian

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Studies ◽

Β Lactoglobulin

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Insights into structural features of HDAC1 and its selectivity inhibition elucidated by Molecular dynamic simulation and Molecular Docking

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1441072 ◽

2018 ◽

Vol 37 (3) ◽

pp. 584-610 ◽

Cited By ~ 20

Author(s):

Yudibeth Sixto-López ◽

Martiniano Bello ◽

José Correa-Basurto

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Structural Features

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Multi-spectroscopic investigation, molecular docking and molecular dynamic simulation of competitive interactions between flavonoids (quercetin and rutin) and sorafenib for binding to human serum albumin

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2020.10.098 ◽

2020 ◽

Vol 165 ◽

pp. 2451-2461 ◽

Cited By ~ 2

Author(s):

Nawaf A. Alsaif ◽

Tanveer A. Wani ◽

Ahmed H. Bakheit ◽

Seema Zargar

Keyword(s):

Molecular Docking ◽

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Spectroscopic Investigation ◽

Competitive Interactions

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Synthesis, molecular docking and molecular dynamic simulation studies of 2-chloro-5-[(4-chlorophenyl)sulfamoyl]-N-(alkyl/aryl)-4-nitrobenzamide derivatives as antidiabetic agents

BMC Chemistry ◽

10.1186/s13065-020-00703-4 ◽

2020 ◽

Vol 14 (1) ◽

Author(s):

Samridhi Thakral ◽

Rakesh Narang ◽

Manoj Kumar ◽

Vikramjeet Singh

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Studies ◽

Alkyl Aryl ◽

Antidiabetic Agents

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Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation

Journal of Molecular Modeling ◽

10.1007/s00894-019-4238-6 ◽

2019 ◽

Vol 25 (12) ◽

Author(s):

Swayansiddha Tripathy ◽

Susanta Kumar Sahu ◽

Mohammed Afzal Azam ◽

Srikanth Jupudi

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Lead Compounds ◽

Computer Aided ◽

Ftsz Inhibitors

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Spectroscopic profiling, DFT computations, molecular docking and molecular dynamic simulation of biologically active 5-isoquinolinesulfonic acid

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.2011417 ◽

2021 ◽

pp. 1-14

Author(s):

A. Saral ◽

P. Sudha ◽

S. Muthu ◽

Ahmad Irfan

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Biologically Active ◽

Dft Computations

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Novel B, C-ring truncated deguelin derivatives reveals as potential inhibitors of cyclin D1 and cyclin E using molecular docking and molecular dynamic simulation

Molecular Diversity ◽

10.1007/s11030-021-10334-z ◽

2021 ◽

Author(s):

Kiran Bharat Lokhande ◽

Payel Ghosh ◽

Shuchi Nagar ◽

K. Venkateswara Swamy

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Cyclin D1 ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Cyclin E ◽

Potential Inhibitors

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In silico design of novel PIN1 inhibitors by combined of 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.132291 ◽

2021 ◽

pp. 132291

Author(s):

Kamal TABTI ◽

Larbi ElMCHICHI ◽

Abdelouahid SBAI ◽

Hamid MAGHAT ◽

Mohammed BOUACHRINE ◽

...

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

In Silico ◽

3D Qsar ◽

In Silico Design

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