Rational drug repurposing for cancer by inclusion of the unbiased molecular dynamics simulation in the structure-based virtual screening approach: Challenges and breakthroughs

Virtual Screening ◽

Drug Repurposing ◽

Dynamics Simulation ◽

Screening Approach ◽

Rational Drug ◽

Virtual Screening Approach

Fragment-based virtual screening approach and molecular dynamics simulation studies for identification of BACE1 inhibitor leads

10.1080/07391102.2017.1337590 ◽

2017 ◽

Vol 36 (7) ◽

pp. 1878-1892 ◽

Cited By ~ 13

Author(s):

Prabu Manoharan ◽

Nanda Ghoshal

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Dynamics Simulation ◽

Simulation Studies ◽

Bace1 Inhibitor ◽

Screening Approach ◽

Virtual Screening Approach

Identification of novel influenza polymerase PB2 inhibitors using virtual screening approach and molecular dynamics simulation analysis of active compounds

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2021.116515 ◽

2021 ◽

pp. 116515

Author(s):

Lei Xu ◽

Lei Zhao ◽

Jinjing Che ◽

Qian Zhang ◽

Ruiyuan Cao ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Simulation Analysis ◽

Dynamics Simulation ◽

Active Compounds ◽

Screening Approach ◽

Virtual Screening Approach ◽

Influenza Polymerase

Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)

10.1080/07391102.2020.1779128 ◽

2020 ◽

pp. 1-12 ◽

Cited By ~ 7

Author(s):

Abbas Khan ◽

Syed Shujait Ali ◽

Muhammad Tahir Khan ◽

Shoaib Saleem ◽

Arif Ali ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Drug Repurposing ◽

Dynamics Simulation ◽

Main Protease ◽

Screening Strategies

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

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 ◽

Virtual Screening ◽

Biological Evaluation ◽

Dynamics Simulation

Theoretical Insight into the Library Screening Approach for Binding of Intermolecular G-Quadruplex RNA and Small Molecules through Docking and Molecular Dynamics Simulation Studies

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c10991 ◽

2021 ◽

Author(s):

Soma Roy ◽

Asfa Ali ◽

Santanu Bhattacharya

Keyword(s):

Molecular Dynamics ◽

Small Molecules ◽

Dynamics Simulation ◽

Library Screening ◽

Simulation Studies ◽

Screening Approach ◽

G Quadruplex ◽

Theoretical Insight ◽

Insight Into

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 ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation

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 ◽

Virtual Screening ◽

Tyrosine Kinases ◽

Receptor Tyrosine Kinases ◽

Dynamics Simulation ◽

Phytochemical Compounds

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 ◽

Virtual Screening ◽

Monoamine Oxidase ◽

In Silico ◽

Type A ◽

Natural Source ◽

Dynamics Simulation ◽

Selective Inhibitors ◽

In Silico Study

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 ◽

Virtual Screening ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Simulation Studies

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

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 ◽

Virtual Screening ◽

Regulatory System ◽

Dynamics Simulation ◽

Two Component