Structure Based Virtual Screening of Natural Compounds and Molecular Dynamics Simulation: Butirosin as Dipeptidyl Peptidase (DPP-IV) Inhibitor

Biocatalysis and Agricultural Biotechnology ◽

10.1016/j.bcab.2021.102042 ◽

2021 ◽

pp. 102042

Author(s):

Rakesh Kumar Paul ◽

Virendra Nath ◽

Vipin Kumar

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Natural Compounds ◽

Dipeptidyl Peptidase ◽

Dynamics Simulation ◽

Dpp Iv

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Computational identification of potential dipeptidyl peptidase (DPP)-IV inhibitors: Structure based virtual screening, molecular dynamics simulation and knowledge based SAR studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129006 ◽

2021 ◽

Vol 1224 ◽

pp. 129006

Author(s):

Virendra Nath ◽

Manish Ramchandani ◽

Neeraj Kumar ◽

Rohini Agrawal ◽

Vipin Kumar

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Dipeptidyl Peptidase ◽

Dynamics Simulation ◽

Knowledge Based ◽

Sar Studies ◽

Dpp Iv ◽

Computational Identification

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Structure-based virtual screening of influenza virus RNA polymerase inhibitors from natural compounds: Molecular dynamics simulation and MM-GBSA calculation

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2020.107241 ◽

2020 ◽

Vol 85 ◽

pp. 107241 ◽

Cited By ~ 2

Author(s):

Zhe Jin ◽

Ying Wang ◽

Xiao-Fei Yu ◽

Qi-Qi Tan ◽

Shi-Shao Liang ◽

...

Keyword(s):

Molecular Dynamics ◽

Influenza Virus ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Rna Polymerase ◽

Natural Compounds ◽

Dynamics Simulation ◽

Polymerase Inhibitors ◽

Virus Rna

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Discovery of Natural Compounds as Potential Inhibitors of Human Carbonic Anhydrase II: An Integrated Virtual Screening, Docking, and Molecular Dynamics Simulation Study

OMICS A Journal of Integrative Biology ◽

10.1089/omi.2021.0059 ◽

2021 ◽

Author(s):

Farah Anjum ◽

Fatima Ali ◽

Taj Mohammad ◽

Alaa Shafie ◽

Omar Akhtar ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Carbonic Anhydrase ◽

Simulation Study ◽

Natural Compounds ◽

Dynamics Simulation ◽

Carbonic Anhydrase Ii ◽

Human Carbonic Anhydrase ◽

Potential Inhibitors

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Identification of immucillin analogue natural compounds to inhibit Helicobacter pylori MTAN through high throughput virtual screening and molecular dynamics simulation

In Silico Pharmacology ◽

10.1007/s40203-021-00081-2 ◽

2021 ◽

Vol 9 (1) ◽

Author(s):

Divya S. Raj ◽

Chidhambara Priya Dharshini Kottaisamy ◽

Waheetha Hopper ◽

Umamaheswari Sankaran

Keyword(s):

Molecular Dynamics ◽

Helicobacter Pylori ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

High Throughput ◽

Natural Compounds ◽

Dynamics Simulation ◽

High Throughput Virtual Screening

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Identification of novel insect β-N-acetylhexosaminidase OfHex1 inhibitors based on virtual screening, biological evaluation, and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1743758 ◽

2020 ◽

pp. 1-9

Author(s):

Lili Dong ◽

Shengqiang Shen ◽

Yefei Xu ◽

Leng Wang ◽

Qing Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Biological Evaluation ◽

Dynamics Simulation

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Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation

Methods in Molecular Biology - Computational Methods for Drug Repurposing ◽

10.1007/978-1-4939-8955-3_2 ◽

2018 ◽

pp. 23-43 ◽

Cited By ~ 4

Author(s):

Farzin Sohraby ◽

Milad Bagheri ◽

Hassan Aryapour

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation

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Virtual screening, docking and molecular dynamics simulation of selected phytochemical compounds bound to receptor tyrosine kinases: A correlative anti angiogenic study

Bioinformation ◽

10.6026/97320630015613 ◽

2019 ◽

Vol 15 (9) ◽

pp. 613-620

Author(s):

Garima Saxena ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Tyrosine Kinases ◽

Receptor Tyrosine Kinases ◽

Dynamics Simulation ◽

Phytochemical Compounds

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In Silico Study to Identify New Monoamine Oxidase Type A (MAO-A) Selective Inhibitors from Natural Source by Virtual Screening and Molecular Dynamics Simulation

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.132244 ◽

2021 ◽

pp. 132244

Author(s):

Khurshid Jalal ◽

Kanwal Khan ◽

Darakhshan Jabeen Haleem ◽

Reaz Uddin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Monoamine Oxidase ◽

In Silico ◽

Type A ◽

Natural Source ◽

Dynamics Simulation ◽

Selective Inhibitors ◽

In Silico Study

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Inhibitors of SARS-3CLpro: Virtual Screening, Biological Evaluation, and Molecular Dynamics Simulation Studies

Journal of Chemical Information and Modeling ◽

10.1021/ci1004916 ◽

2011 ◽

Vol 51 (6) ◽

pp. 1376-1392 ◽

Cited By ~ 20

Author(s):

Prasenjit Mukherjee ◽

Falgun Shah ◽

Prashant Desai ◽

Mitchell Avery

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Simulation Studies

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Structure-based virtual screening, molecular dynamics simulation and MM-PBSA toward identifying the inhibitors for two-component regulatory system protein NarL of Mycobacterium Tuberculosis

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1657499 ◽

2019 ◽

Vol 38 (11) ◽

pp. 3396-3410 ◽

Cited By ~ 10

Author(s):

Niranjan Kumar ◽

Rakesh Srivastava ◽

Amresh Prakash ◽

Andrew. M. Lynn

Keyword(s):

Molecular Dynamics ◽

Mycobacterium Tuberculosis ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Regulatory System ◽

Dynamics Simulation ◽

Two Component

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