Identification of megacerotonic acid and a quinazoline derivative from Universal Natural Product Database as potential inhibitors of Trypanosoma brucei brucei alternative oxidase: molecular docking, molecular dynamic simulation and MM/PBSA analysis

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.2003862 ◽

2021 ◽

pp. 1-10

Author(s):

Rahma Muhammad Adamu ◽

Bashiru Ibrahim ◽

Mohammed Auwal Ibrahim ◽

Emmanuel Oluwadare Balogun

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Natural Product ◽

Molecular Dynamic ◽

Trypanosoma Brucei ◽

Dynamic Simulation ◽

Alternative Oxidase ◽

Trypanosoma Brucei Brucei ◽

Quinazoline Derivative ◽

Potential Inhibitors

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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 molecular docking and molecular dynamic simulation of potential inhibitors of 3C-like main proteinase (3CLpro) from severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) using selected african medicinal plants

Advances in Traditional Medicine ◽

10.1007/s13596-020-00523-w ◽

2020 ◽

Author(s):

Mustafa Alhaji Isa ◽

Adam Mustapha ◽

Sahar Qazi ◽

Khalid Raza ◽

Ibrahim Alkali Allamin ◽

...

Keyword(s):

Molecular Docking ◽

Medicinal Plants ◽

Severe Acute Respiratory Syndrome ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

In Silico ◽

Potential Inhibitors ◽

In Silico Molecular Docking

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

Engineering in Life Sciences ◽

10.1002/elsc.202100083 ◽

2021 ◽

Author(s):

Fatana Lameh ◽

Abdul Qadeer Baseer ◽

Abubakar Garba Ashiru

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Wild Type

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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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Exploring deep insights into the interaction mechanism of a quinazoline derivative with mild steel in HCl: electrochemical, DFT, and molecular dynamic simulation studies

Journal of Adhesion Science and Technology ◽

10.1080/01694243.2018.1554764 ◽

2019 ◽

Vol 33 (9) ◽

pp. 921-944 ◽

Cited By ~ 12

Author(s):

Abdelkarim Chaouiki ◽

Hassane Lgaz ◽

Saman Zehra ◽

Rachid Salghi ◽

Ill-Min Chung ◽

...

Keyword(s):

Mild Steel ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Interaction Mechanism ◽

Simulation Studies ◽

Quinazoline Derivative

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