Frontiers | Interaction of Biomolecules and Bioactive Compounds with the SARS-CoV-2 Proteins: Molecular Simulations for the fight against Covid-19

Interaction of Biomolecules and Bioactive Compounds with the SARS-CoV-2 Proteins: Molecular Simulations for the fight against Covid-19

7,356
Total downloads
50k
Total views and downloads

Download PDF Download EPUB

Articles

ORIGINAL RESEARCH

Published on 28 Jun 2022

Evaluation of Clove Phytochemicals as Potential Antiviral Drug Candidates Targeting SARS-CoV-2 Main Protease: Computational Docking, Molecular Dynamics Simulation, and Pharmacokinetic Profiling

Arun Chandra Manivannan
Arunkumar Malaisamy
Murugesh Eswaran
Arun Meyyazhagan
Vijaya Anand Arumugam
Kannan R. R. Rengasamy
Balamuralikrishnan Balasubramanian
Wen-Chao Liu

doi 10.3389/fmolb.2022.918101

5,712 views
22 citations

EDITORIAL

Published on 22 Jun 2022

Editorial: Interaction of Biomolecules and Bioactive Compounds With the SARS-CoV-2 Proteins: Molecular Simulations for the Fight Against Covid-19

Mattia Falconi
James Leland Olds
Arvind Ramanathan

doi 10.3389/fmolb.2022.950891

803 views

ORIGINAL RESEARCH

Published on 10 May 2022

Potential of Natural Alkaloids From Jadwar (Delphinium denudatum) as Inhibitors Against Main Protease of COVID-19: A Molecular Modeling Approach

Anuj Kumar
Mansi Sharma
Christopher D. Richardson
David J. Kelvin

doi 10.3389/fmolb.2022.898874

3,487 views
5 citations

ORIGINAL RESEARCH

Published on 22 Mar 2022

Antigen–Antibody Complex-Guided Exploration of the Hotspots Conferring the Immune-Escaping Ability of the SARS-CoV-2 RBD

Kit-Man Fung
Shu-Jung Lai
Tzu-Lu Lin
Tien-Sheng Tseng

doi 10.3389/fmolb.2022.797132

2,582 views
4 citations

ORIGINAL RESEARCH

Published on 14 Mar 2022

Computational Repurposing of Drugs and Natural Products Against SARS-CoV-2 Main Protease (Mpro) as Potential COVID-19 Therapies

Sakshi Piplani
Puneet Singh
Nikolai Petrovsky
David A. Winkler

doi 10.3389/fmolb.2022.781039

2,643 views
10 citations

ORIGINAL RESEARCH

Published on 14 Feb 2022

SARS-CoV-2 Spike Protein Unlikely to Bind to Integrins via the Arg-Gly-Asp (RGD) Motif of the Receptor Binding Domain: Evidence From Structural Analysis and Microscale Accelerated Molecular Dynamics

Houcemeddine Othman
Haifa Ben Messaoud
Oussema Khamessi
Hazem Ben-Mabrouk
Kais Ghedira
Avani Bharuthram
Florette Treurnicht
Ikechukwu Achilonu
Yasien Sayed
Najet Srairi-Abid

doi 10.3389/fmolb.2022.834857

3,254 views
15 citations

ORIGINAL RESEARCH

Published on 04 Feb 2022

Phytochemicals of Euphorbia hirta L. and Their Inhibitory Potential Against SARS-CoV-2 Main Protease

Ruel Cayona
Evelyn Creencia

doi 10.3389/fmolb.2021.801401

22,231 views
14 citations

ORIGINAL RESEARCH

Published on 27 Jan 2022

Molecular Docking and Dynamics Studies to Explore Effective Inhibitory Peptides Against the Spike Receptor Binding Domain of SARS-CoV-2

Suvro Biswas
Shafi Mahmud
Mohasana Akter Mita
Shamima Afrose
Md. Robiul Hasan
Mst. Sharmin Sultana Shimu
Md. Abu Saleh
Gomaa Mostafa-Hedeab
Mohammed Alqarni
1 more
Gaber El-Saber Batiha

doi 10.3389/fmolb.2021.791642

5,798 views
31 citations

ORIGINAL RESEARCH

Published on 24 Jan 2022

A Computer-Aided Approach for the Discovery of D-Peptides as Inhibitors of SARS-CoV-2 Main Protease

Jorge E. Hernández González
Raphael J. Eberle
Dieter Willbold
Mônika A. Coronado

doi 10.3389/fmolb.2021.816166

3,095 views
8 citations

ORIGINAL RESEARCH

Published on 13 Dec 2021

Computational Insights Into the Effects of the R190K and N121Q Mutations on the SARS-CoV-2 Spike Complex With Biliverdin

Zhiyuan Qu
Kaihang Li
Xiaoju Geng
Bo Huang
Jian Gao

doi 10.3389/fmolb.2021.791885

1,441 views
6 citations

Share on

Frontiers in Molecular Biosciences

Biological Modeling and Simulation

Impact

50kTopic views
41kArticle views
7,356Article downloads

View impact

Submit your idea

Articles

Evaluation of Clove Phytochemicals as Potential Antiviral Drug Candidates Targeting SARS-CoV-2 Main Protease: Computational Docking, Molecular Dynamics Simulation, and Pharmacokinetic Profiling

Editorial: Interaction of Biomolecules and Bioactive Compounds With the SARS-CoV-2 Proteins: Molecular Simulations for the Fight Against Covid-19

Potential of Natural Alkaloids From Jadwar (Delphinium denudatum) as Inhibitors Against Main Protease of COVID-19: A Molecular Modeling Approach

Antigen–Antibody Complex-Guided Exploration of the Hotspots Conferring the Immune-Escaping Ability of the SARS-CoV-2 RBD

Computational Repurposing of Drugs and Natural Products Against SARS-CoV-2 Main Protease (Mpro) as Potential COVID-19 Therapies

SARS-CoV-2 Spike Protein Unlikely to Bind to Integrins via the Arg-Gly-Asp (RGD) Motif of the Receptor Binding Domain: Evidence From Structural Analysis and Microscale Accelerated Molecular Dynamics

Phytochemicals of Euphorbia hirta L. and Their Inhibitory Potential Against SARS-CoV-2 Main Protease

Molecular Docking and Dynamics Studies to Explore Effective Inhibitory Peptides Against the Spike Receptor Binding Domain of SARS-CoV-2

A Computer-Aided Approach for the Discovery of D-Peptides as Inhibitors of SARS-CoV-2 Main Protease

Computational Insights Into the Effects of the R190K and N121Q Mutations on the SARS-CoV-2 Spike Complex With Biliverdin

Frontiers in Molecular Biosciences

Impact