Expansion of the scaffold diversity for the development of highly selective butyrylcholinesterase (BChE) inhibitors: Discovery of new hits through the pharmacophore model generation, virtual screening and molecular dynamics simulation

Virtual Screening ◽

Pharmacophore Model ◽

Dynamics Simulation ◽

Model Generation ◽

Scaffold Diversity

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

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

Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation

10.1080/07391102.2020.1743760 ◽

2020 ◽

pp. 1-12 ◽

Cited By ~ 1

Author(s):

Guoyi Yan ◽

Dongxiao Li ◽

Xinxin Zhong ◽

Ge Liu ◽

Xueqin Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Virtual Screening ◽

Dynamics Simulation ◽

Selective Inhibitors

Identification of novel inhibitor of protein tyrosine phosphatases delta: structure-based pharmacophore modeling, virtual screening, flexible docking, molecular dynamics simulation, and post-molecular dynamics analysis

10.1080/07391102.2019.1682050 ◽

2019 ◽

Vol 38 (15) ◽

pp. 4432-4448

Author(s):

Yang-Chun Ma ◽

Bing Yang ◽

Xin Wang ◽

Liang Zhou ◽

Wei-Ya Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Protein Tyrosine Phosphatases ◽

Pharmacophore Modeling ◽

Dynamics Simulation ◽

Dynamics Analysis ◽

Tyrosine Phosphatases ◽

Flexible Docking ◽

Protein Tyrosine

Discovery of novel modulators targeting human TRPC5: Docking-based virtual screening, molecular dynamics simulation and binding affinity predication

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2020.107795 ◽

2021 ◽

Vol 102 ◽

pp. 107795

Author(s):

Bin Liu ◽

Wei Zhang ◽

Sheng Guo ◽

Zhili Zuo

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Binding Affinity ◽

Dynamics Simulation

Prediction of novel inhibitors for Crotalus adamanteus l-amino acid oxidase by repurposing FDA-approved drugs: a virtual screening and molecular dynamics simulation investigation

Drug and Chemical Toxicology ◽

10.1080/01480545.2019.1614022 ◽

2019 ◽

pp. 1-10

Author(s):

Mostafa Khedrinia ◽

Hassan Aryapour ◽

Manijeh Mianabadi

Keyword(s):

Molecular Dynamics ◽

Amino Acid ◽

Virtual Screening ◽

Dynamics Simulation ◽

Acid Oxidase ◽

Amino Acid Oxidase ◽

Approved Drugs ◽

Fda Approved Drugs