Molecular Dynamic Simulation and Docking of Cyclophilin A Mutants with its Potential Inhibitors

Alireza Mohebbi; Azam Mirarab; Reyhane Shaddel; Mahnaz Shafaei Fallah; Ali Memarian;  ;  ;  ;  ;

doi:10.52547/jcbr.5.2.26

Molecular Dynamic Simulation and Docking of Cyclophilin A Mutants with its Potential Inhibitors

Journal of Clinical and Basic Research ◽

10.52547/jcbr.5.2.26 ◽

2021 ◽

Vol 5 (2) ◽

pp. 26-41

Author(s):

Alireza Mohebbi ◽

Azam Mirarab ◽

Reyhane Shaddel ◽

Mahnaz Shafaei Fallah ◽

Ali Memarian ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Cyclophilin A ◽

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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Molecular dynamic simulation of complex NS2B-NS3 DENV2 protease with potential inhibitors of cyclic tripeptide

AFRICAN JOURNAL OF BIOTECHNOLOGY ◽

10.5897/ajb2013.12226 ◽

2013 ◽

Vol 12 (28) ◽

pp. 4419-4431 ◽

Cited By ~ 2

Author(s):

Sumo Friend Tambunan Usman ◽

Kurniawan Irwan ◽

Aditya Parikesit Arli

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Potential Inhibitors ◽

Cyclic Tripeptide

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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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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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Molecular Dynamic Simulation and Spectroscopic Investigation of Some Cytotoxic Palladium(II) Complexes Interaction with Human Serum Albumin

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207317666140926124647 ◽

2014 ◽

Vol 17 (9) ◽

pp. 781-789 ◽

Cited By ~ 4

Author(s):

Mahboube Eslami Moghadam ◽

Maryam Saidifar ◽

Faramarz Rostami-Charati ◽

Davoud Ajloo ◽

Maryam Ghadamgahi

Keyword(s):

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Spectroscopic Investigation

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Modeling and Proposed Molecular Mechanism of Hydroxyurea Through Docking and Molecular Dynamic Simulation to Curtail the Action of Ribonucleotide Reductase

Recent Patents on Anti-Cancer Drug Discovery ◽

10.2174/1574892811666160926143534 ◽

2016 ◽

Vol 11 (4) ◽

pp. 461-468 ◽

Cited By ~ 3

Author(s):

Maryam Iman ◽

Zeynab Khansefid ◽

Asghar Davood

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Molecular Mechanism ◽

Dynamic Simulation ◽

Ribonucleotide Reductase

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Molecular interaction in binary mixtures of 3-Bromoanisole and methanol: A microwave dielectric relaxation spectroscopy and molecular dynamic simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.115186 ◽

2021 ◽

Vol 325 ◽

pp. 115186

Author(s):

H.P. Vankar ◽

V.A. Rana ◽

S. Dey ◽

H.D. Patel ◽

V.K. Jain

Keyword(s):

Dielectric Relaxation ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Binary Mixtures ◽

Dynamic Simulation ◽

Simulation Study ◽

Molecular Interaction ◽

Dielectric Relaxation Spectroscopy ◽

Microwave Dielectric ◽

Molecular Dynamic Simulation Study

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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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Solid-liquid phase equilibrium of nimesulide (Form I) in twelve mono-solvents: Solubility determination, molecular dynamic simulation, solvent effect, model correlation and thermodynamic analysis

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115480 ◽

2021 ◽

Vol 330 ◽

pp. 115480

Author(s):

Jiao Sha ◽

Di Fan ◽

Jingyi Zhang ◽

Zidan Cao ◽

Yameng Wan ◽

...

Keyword(s):

Phase Equilibrium ◽

Liquid Phase ◽

Solvent Effect ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Effect Model ◽

Solubility Determination ◽

Solid Liquid ◽

Model Correlation

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New insights into octadecylamine-monoacid selective adsorption on KCl/NaCl surface: Experimental and molecular dynamic simulation

Applied Surface Science ◽

10.1016/j.apsusc.2021.149613 ◽

2021 ◽

Vol 554 ◽

pp. 149613

Author(s):

Linjian Wang ◽

Yanxia Xu ◽

Hang Chen ◽

Xingfu Song

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Selective Adsorption

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