Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2viaRNA-dependent RNA polymerase (RdRp) inhibition: anin-silicoanalysis

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Akinwunmi O. Adeoye et al.

Summary: The study demonstrated the potential inhibitory effects of drugs like lopinavir and remdesivir on coronavirus, suggesting their repurposing as valuable treatments for preventing cellular entry and replication of the virus.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets

Saurabh K. Sinha et al.

Summary: The study investigated the potential of Saikosaponins in inhibiting SARS-CoV-2 by conducting computational molecular docking simulations. Saikosaponins U and V showed promising affinity towards key proteins involved in viral replication and host cell entry, suggesting them as potential candidates for further research and development.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Natural products may interfere with SARS-CoV-2 attachment to the host cell

Abdo A. Elfiky

Summary: The study tested natural product compounds against the HSPA5 substrate-binding domain beta (SBD beta), the recognition site for the SARS-CoV-2 spike, showing high to moderate binding affinity for phytoestrogens and estrogens which may interfere with SARS-CoV-2 attachment to stressed cells, potentially serving as anti-COVID-19 agents for high-risk individuals such as elders, cancer patients, and front-line medical staff.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an in silico perspective

Abdo A. Elfiky

Summary: This study used molecular modeling and dynamics simulations to test the binding affinity of various clinically approved drugs and drug candidates to SARS-CoV-2 RdRp. The results showed that several drugs demonstrated effective binding, with Setrobuvir, YAK and IDX-184 showing particularly promising results.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations

I. Aanouz et al.

Summary: The new coronavirus, known as SARS-CoV-2, first appeared in Wuhan, China. Research is being done on natural herbal remedies, with three molecules showing potential as inhibitors against the coronavirus.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors

Vijay Kumar Bhardwaj et al.

Summary: The study identified Oolonghomobisflavan-A as a potential inhibitor for the Mpro of SARS-CoV-2 through docking and molecular dynamics simulations on bioactive molecules from the Tea plant.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment

Subramanian Boopathi et al.

Summary: The world has faced several infectious disease outbreaks in the past two decades, with the novel coronavirus 2019 having a significant global impact. With millions infected and thousands dead, only a few Asian countries have managed to control the disease, but a second wave of infections is expected. Predicting inhibitors and targets for COVID-19 is urgent, with computer-aided drug design playing a crucial role in this process.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

Rajib Islam et al.

Summary: The study identified potential inhibitors against SARS-CoV-2 main protease from 40 antiviral phytochemicals via molecular docking and molecular dynamics simulations. A QSAR model was established to predict favorable binding energy, and the selected candidates were found to be safer inhibitors through ADMET analysis. The computational and statistical analysis supported the potential of these phytochemicals as antiviral agents against SARS-CoV-2.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Letter Biochemistry & Molecular Biology

Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19

Nisha Muralidharan et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

Ammar D. Elmezayen et al.

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Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach

Sukanth Kumar Enmozhi et al.

Summary: The SARS-CoV-2 virus has caused a global pandemic with over 1.2 million confirmed cases and nearly 65,000 deaths, leading to a search for effective treatments. Clinical trials are being conducted on antiviral drugs, but the lack of approved treatments highlights the need for novel compounds. Andrographolide from Andrographis paniculata shows promise as an inhibitor for SARS-CoV-2 main protease, with in silico studies suggesting good solubility, pharmacodynamics properties, and target accuracy.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Novel guanosine derivatives against MERS CoV polymerase: An in silico perspective

Abdo A. Elfiky et al.

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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations

Md Fulbabu Sk et al.

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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Comparative molecular investigation of the potential inhibitors against SARS-CoV-2 main protease: a molecular docking study

Md Arif Khan et al.

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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations

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Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2viaRNA-dependent RNA polymerase (RdRp) inhibition: anin-silicoanalysis

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