Ligand-based pharmacophore modelling, in silico virtual screening, molecular docking and molecular dynamic simulation study to identify novel Francisella tularensis ParE inhibitors

Vidyasrilekha Yele; Mohammad Afzal Azam; Srikanth Jupudi

doi:10.1007/s11696-020-01274-3

Ligand-based pharmacophore modelling, in silico virtual screening, molecular docking and molecular dynamic simulation study to identify novel Francisella tularensis ParE inhibitors

Chemical Papers ◽

10.1007/s11696-020-01274-3 ◽

2020 ◽

Vol 74 (12) ◽

pp. 4567-4580

Author(s):

Vidyasrilekha Yele ◽

Mohammad Afzal Azam ◽

Srikanth Jupudi

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Francisella Tularensis ◽

Simulation Study ◽

In Silico ◽

Pharmacophore Modelling ◽

Molecular Dynamic Simulation Study

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Black tea bioactives as inhibitors of multiple targets of SARS-CoV-2 (3CLpro, PLpro and RdRp): a virtual screening and molecular dynamic simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1897679 ◽

2021 ◽

pp. 1-24

Author(s):

Madhurjya Gogoi ◽

Meghali Borkotoky ◽

Sangeeta Borchetia ◽

Pritom Chowdhury ◽

Saurov Mahanta ◽

...

Keyword(s):

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Black Tea ◽

Multiple Targets ◽

Molecular Dynamic Simulation Study

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Pharmacoinformatics exploration of polyphenol oxidases leading to novel inhibitors by virtual screening and molecular dynamic simulation study

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2017.02.012 ◽

2017 ◽

Vol 68 ◽

pp. 131-142 ◽

Cited By ~ 18

Author(s):

Mubashir Hassan ◽

Qamar Abbas ◽

Zaman Ashraf ◽

Ahmed A. Moustafa ◽

Sung-Yum Seo

Keyword(s):

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Polyphenol Oxidases ◽

Molecular Dynamic Simulation Study

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Molecular Dynamic Simulation Study on Chromones and Flavonoids for the In Silico Designing of a Potential Ligand Inhibiting mTOR Pathway in Breast Cancer

Current Pharmacology Reports ◽

10.1007/s40495-020-00246-1 ◽

2020 ◽

Vol 6 (6) ◽

pp. 373-379

Author(s):

VarRuchi Sharma ◽

Anil Panwar ◽

Anil K. Sharma

Keyword(s):

Breast Cancer ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

In Silico ◽

Mtor Pathway ◽

Molecular Dynamic Simulation Study ◽

Potential Ligand

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Evaluation of BLG ability for binding to 5-FU and Irinotecan simultaneously under acidic condition: A spectroscopic, molecular docking and molecular dynamic simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117758 ◽

2021 ◽

Vol 344 ◽

pp. 117758

Author(s):

Unes Sahebi ◽

Hamid Gholami ◽

Behafarid Ghalandari ◽

Farideh Badalkhani-khamseh ◽

Abdolrahim Nikzamir ◽

...

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Acidic Condition ◽

Molecular Dynamic Simulation Study

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A combined spectroscopic, molecular docking and molecular dynamic simulation study on the interaction of quercetin with β-casein nanoparticles

Journal of Photochemistry and Photobiology B Biology ◽

10.1016/j.jphotobiol.2013.07.019 ◽

2013 ◽

Vol 127 ◽

pp. 100-107 ◽

Cited By ~ 42

Author(s):

Fahimeh Mehranfar ◽

Abdol-Khalegh Bordbar ◽

Hadi Parastar

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Molecular Dynamic Simulation Study

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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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SUPRAMOLECULAR SYSTEMS BEHAVIOR AT THE AIR-WATER INTERFACE. MOLECULAR DYNAMIC SIMULATION STUDY.

10.1063/1.2989083 ◽

2008 ◽

Author(s):

C. Sandoval ◽

M. Saavedra ◽

L. Gargallo ◽

D. Radić ◽

Alberto D’Amore ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Water Interface ◽

Supramolecular Systems ◽

Air Water Interface ◽

Molecular Dynamic Simulation Study

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Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2015.06.009 ◽

2016 ◽

Vol 58 ◽

pp. 528-535 ◽

Cited By ~ 99

Author(s):

Savaş Kaya ◽

Burak Tüzün ◽

Cemal Kaya ◽

Ime Bassey Obot

Keyword(s):

Amino Acids ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Corrosion Inhibition ◽

Simulation Study ◽

Quantum Chemical ◽

Molecular Dynamic Simulation Study

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Molecular dynamic simulation study of tribological mechanism of PI composites reinforced by CNTs with different orientations

Polymer Composites ◽

10.1002/pc.26476 ◽

2022 ◽

Author(s):

Mingkun Xu ◽

Qihua Wang ◽

Tingmei Wang ◽

Liming Tao ◽

Song Li

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Molecular Dynamic Simulation Study

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