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

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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

5,827 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

815 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

3,521 views
7 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

2,604 views
5 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

2,680 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

3,283 views
16 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

22,739 views
16 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

5,893 views
38 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

3,113 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

1,460 views
6 citations

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Frontiers in Molecular Biosciences

Biological Modeling and Simulation

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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

Biological Modeling and Simulation