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

Virtual Screening ◽

Biological Evaluation ◽

Dynamics Simulation ◽

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 ◽

Virtual Screening ◽

Biological Evaluation ◽

Dynamics Simulation

Identification of curcumin derivatives as human glyoxalase I inhibitors: A combination of biological evaluation, molecular docking, 3D-QSAR and molecular dynamics simulation studies

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2010.12.039 ◽

2011 ◽

Vol 19 (3) ◽

pp. 1189-1196 ◽

Cited By ~ 24

Author(s):

Minggui Yuan ◽

Minxian Luo ◽

Yao Song ◽

Qiu Xu ◽

Xiaofeng Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

3D Qsar ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Glyoxalase I ◽

Simulation Studies ◽

Curcumin Derivatives

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

Design, synthesis, biological evaluation and molecular dynamics simulation studies of imidazolidine-2,4-dione derivatives as novel PTP1B inhibitors

Biochemical and Biophysical Research Communications ◽

10.1016/j.bbrc.2021.09.047 ◽

2021 ◽

Vol 579 ◽

pp. 40-46

Author(s):

Yangchun Ma ◽

Ting-Ting Ding ◽

Ya-Ya Liu ◽

Zhi-Hui Zheng ◽

Su-Xia Sun ◽

...

Keyword(s):

Molecular Dynamics ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Design Synthesis ◽

Ptp1b Inhibitors

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

Journal of Biomolecular Structure and Dynamics ◽

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

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 ◽

Design, synthesis, biological evaluation and molecular dynamics simulation studies of (R)-5-methylthiazolidin-4-One derivatives as megakaryocyte protein tyrosine phosphatase 2 (PTP-MEG2) inhibitors for the treatment of type 2 diabetes

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1654410 ◽

2019 ◽

Vol 38 (11) ◽

pp. 3156-3165 ◽

Cited By ~ 3

Author(s):

Jingwei Wu ◽

Yingzhan Sun ◽

Hui Zhou ◽

Ying Ma ◽

Runling Wang

Keyword(s):

Type 2 Diabetes ◽

Molecular Dynamics ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Design Synthesis

Synthesis, biological evaluation, QSAR and molecular dynamics simulation studies of potential fibroblast growth factor receptor 1 inhibitors for the treatment of gastric cancer

European Journal of Medicinal Chemistry ◽

10.1016/j.ejmech.2016.10.066 ◽

2017 ◽

Vol 127 ◽

pp. 885-899 ◽

Cited By ~ 6

Author(s):

Shilong Ying ◽

Xiaojing Du ◽

Weitao Fu ◽

Di Yun ◽

Liping Chen ◽

...

Keyword(s):

Gastric Cancer ◽

Molecular Dynamics ◽

Growth Factor ◽

Fibroblast Growth Factor Receptor ◽

Growth Factor Receptor ◽

Biological Evaluation ◽

Dynamics Simulation ◽

Fibroblast Growth ◽

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 ◽