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

Virtual Screening ◽

Protease Inhibitors ◽

Dynamics Simulation ◽

Simulation Studies ◽

Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1897680 ◽

2021 ◽

pp. 1-13

Author(s):

Rajarshi Roy ◽

Md Fulbabu Sk ◽

Nisha Amarnath Jonniya ◽

Sayan Poddar ◽

Parimal Kar

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Dynamics Simulation ◽

Simulation Studies ◽

Identification of SARS‐CoV‐2 Main Protease Inhibitors Using Structure Based Virtual Screening and Molecular Dynamics Simulation of DrugBank Database

ChemistrySelect ◽

10.1002/slct.202100854 ◽

2021 ◽

Vol 6 (20) ◽

pp. 4991-5013

Author(s):

Pradip Debnath ◽

Samhita Bhaumik ◽

Debanjan Sen ◽

Ravi K. Muttineni ◽

Sudhan Debnath

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Protease Inhibitors ◽

Dynamics Simulation ◽

Main Protease ◽

Drugbank Database

Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and Molecular Dynamics Simulation studies

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116185 ◽

2021 ◽

pp. 116185

Author(s):

Deepak Mishra ◽

Radha Raman Maurya ◽

Kamlesh Kumar ◽

Nupur S. Munjal ◽

Vijay Bahadur ◽

...

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulation ◽

Simulation Studies ◽

1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates

Biophysical Chemistry ◽

10.1016/j.bpc.2020.106478 ◽

2020 ◽

Vol 267 ◽

pp. 106478

Author(s):

Kuppuswamy Kavitha ◽

Subramaniam Sivakumar ◽

Balasubramanian Ramesh

Keyword(s):

Molecular Dynamics ◽

Protease Inhibitors ◽

In Silico ◽

Dynamics Simulation ◽

In Silico Screening ◽

Drug Candidates ◽

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

Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1782768 ◽

2020 ◽

pp. 1-13 ◽

Cited By ~ 16

Author(s):

Mubarak A. Alamri ◽

Muhammad Tahir ul Qamar ◽

Muhammad Usman Mirza ◽

Rajendra Bhadane ◽

Safar M. Alqahtani ◽

...

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulation ◽

Simulation Studies ◽

Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129143 ◽

2021 ◽

Vol 1225 ◽

pp. 129143 ◽

Cited By ~ 4

Author(s):

Wesley B. Cardoso ◽

Sebastião A. Mendanha

Keyword(s):

Molecular Dynamics ◽

Protease Inhibitors ◽

Hiv Protease ◽

Dynamics Simulation ◽

Hiv Protease Inhibitors ◽

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

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 ◽

Simulation Studies