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

Virtual Screening ◽

Dynamics Simulation ◽

Simulation Studies ◽

Bace1 Inhibitor ◽

Screening Approach ◽

Virtual Screening Approach

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

Seminars in Cancer Biology ◽

10.1016/j.semcancer.2020.04.007 ◽

2020 ◽

Cited By ~ 1

Author(s):

Farzin Sohraby ◽

Hassan Aryapour

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Drug Repurposing ◽

Dynamics Simulation ◽

Screening Approach ◽

Rational Drug ◽

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

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

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 ◽

Structure-based Virtual Screening and Molecular Dynamics Simulation Studies to Discover New SARS-CoV-2 Main Protease Inhibitors

Scientific African ◽

10.1016/j.sciaf.2021.e00970 ◽

2021 ◽

pp. e00970

Author(s):

A. Ibezim ◽

R.S. Onuku ◽

A. Ibezim ◽

F. Ntie-Kang ◽

N.J. Nwodo ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Protease Inhibitors ◽

Dynamics Simulation ◽

Simulation Studies ◽

Main Protease

Structure-based Virtual Screening, Docking and Molecular Dynamics Simulation Studies on Human Telomerase Reverse Transcriptase (hTERT) Inhibitors

Current Biotechnology ◽

10.2174/2211550106666170807145801 ◽

2018 ◽

Vol 7 (2) ◽

pp. 115-124

Author(s):

C. Shruthi Sureshan ◽

Seethalakshmi Sakthivel ◽

S.K.M. Habeeb

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Reverse Transcriptase ◽

Dynamics Simulation ◽

Telomerase Reverse Transcriptase ◽

Simulation Studies ◽

Human Telomerase Reverse Transcriptase ◽

Human Telomerase

Docking-based 3D-QSAR, molecular dynamics simulation studies and virtual screening of novel ONC201 analogues targeting Mitochondrial ClpP

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131025 ◽

2021 ◽

pp. 131025

Author(s):

Tang Li ◽

Wan Pang ◽

Jie Wang ◽

Zesheng Zhao ◽

Xiaoli zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

3D Qsar ◽

Dynamics Simulation ◽

Identification of potential riboflavin synthase inhibitors by virtual screening and molecular dynamics simulation studies

Journal of King Saud University - Science ◽

10.1016/j.jksus.2020.101270 ◽

2021 ◽

Vol 33 (2) ◽

pp. 101270

Author(s):

Sayangku Nor Ariati Mohamad Aris ◽

Mohd Zulhilmi Abdul Rahman ◽

Raja Noor Zaliha Raja Abd Rahman ◽

Mohd Shukuri Mohamad Ali ◽

Abu Bakar Salleh ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Dynamics Simulation ◽

Virtual screening of natural inhibitors targeting ornithine decarboxylase with pharmacophore scaffolding of DFMO and validation by molecular dynamics simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1439772 ◽

2018 ◽

Vol 37 (3) ◽

pp. 766-780 ◽

Cited By ~ 10

Author(s):

Muthukumaran Sivashanmugam ◽

Sulochana K. N. ◽

Umashankar V.

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Ornithine Decarboxylase ◽

Dynamics Simulation ◽

Simulation Studies ◽

Natural Inhibitors

Identification of potential anti-TMPRSS2 natural products through homology modelling, virtual screening and molecular dynamics simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1798813 ◽

2020 ◽

pp. 1-16 ◽

Cited By ~ 3

Author(s):

Rupesh V. Chikhale ◽

Vivek K. Gupta ◽

Gaber E. Eldesoky ◽

Saikh M. Wabaidur ◽

Shripad A. Patil ◽

...

Keyword(s):

Molecular Dynamics ◽

Natural Products ◽

Virtual Screening ◽

Homology Modelling ◽

Dynamics Simulation ◽