Azaphenantherene derivatives as inhibitor of SARS CoV-2 Mpro: Synthesis, physicochemical, quantum chemical and molecular docking analysis

Venkateshan, M.; Suresh, J.; Muthu, M.; Kumar, Raju Ranjith

doi:10.1016/j.cdc.2020.100470

Cited by 3 publications

(1 citation statement)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…( https://www.acdlabs.com/resources/free-chemistry-software-apps/chemsketch-freeware/#chemsketch_modal ) (Ferreira et al 2015 ). Various phytoligands and synthetic drugs were docked with the target protein, Papain-like protease of SARS CoV-2 using Autodock Vina in blind docking mode (Venkateshana et al 2020 ).…”

Section: Methodsmentioning

confidence: 99%

In-silico docking studies of selected phytochemicals against papain like protease of SARS-Cov-2

Saranya¹,

Karunya²,

Varshini³

et al. 2022

Vegetos

View full text Add to dashboard Cite

The SARS-Cov-2 virus, which is evolving continuously and causing adverse effects throughout the world, needs an effective drug molecule for its treatment. There are several receptors of SARS Cov-2 which are targeted for its inhibition by many lead molecules both in-vitro and in-vivo. Papain like Protease (PLpro) is one of the two SARS-Cov-2 proteases that can be used as a drug target for SARS Cov-2. It is a coronavirus enzyme that plays a role in the cleavage and maturation of viral polyproteins, assembly of the replicase-transcriptase complex and disruption of host responses. PLpro has also been linked to the cleavage of proteinaceous post translational modifications on host proteins as a means of evading antiviral immune responses. Structure-based drug discovery can be one of the effective methods to screen for various molecules against the target receptors. In this study, PLpro of SARS CoV-2 was chosen as the target for docking. Forty phytochemicals from various plant sources and four synthetic drugs have been screened for their inhibitory potential against PLpro using AutoDock Vina . Phytochemicals such as Tinosponone, Rhoifolin, Rosmanol, Berberin, Nimbin and two other existing drugs Elbasvir and Declatasvir showed higher inhibitory potential in terms of higher binding affinities. ADME and toxicity analysis were also performed to predict the pharmacokinetics and drug likeliness properties. It was concluded from the study that Tinosponone possesss potential inhibitor property of papain-like proteases (PLpro) of SARS CoV-2. Tinosponone from the plant Tinospora cordifolia had a binding affinity of − 9.3 kcal/mol and obeyed the Lipinski rules, making it an effective lead molecule for treating SARS CoV-2. Molecular Dynamics simulation of Tinosponone with PLpro has proved the stability and validity of the binding with RMSD value in range of 0.2 nm when it was run for 50 ns using GROMACS. Therefore, Tinosponone could be considered as a potential inhibitor of PLpro of SARS CoV-2.

show abstract

Section: Methodsmentioning

confidence: 99%

In-silico docking studies of selected phytochemicals against papain like protease of SARS-Cov-2

Saranya¹,

Karunya²,

Varshini³

et al. 2022

Vegetos

View full text Add to dashboard Cite

show abstract

In silico Studies of Novel Synthetic Compounds as Potential Drugs to Inhibit Coronavirus (SARS-CoV-2): A Systematic Review

Porto¹,

Porto²

2021

Biointerface Res Appl Chem

View full text Add to dashboard Cite

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), detected first in China, spread out fast to other parts of the world, and was soon recognized as a pandemic in March 2020. According to WHO, 179.686.071 confirmed cases and 3.899.172 deaths due to new coronavirus were reported worldwide on 26th June 2021. Despite countless efforts in searching for repositioned drugs to treat this disease, the results are still modest. Thus, the search for new molecular entities in the treatment of COVID-19 is an essential field in medicinal chemistry. Since the pandemic's beginning, several studies have reported the synthesis of novel organic compounds and their in silico interactions with the new coronavirus. Such computational studies are currently being applied to unveil the complexities of drug-target molecule interaction and also helping in developing new pharmacological treatments. This systematic review aims to provide an overview of studies describing the utilization of novel compounds as prospective drugs in the treatment of COVID-19.

show abstract

Molecular Docking – Useful Tool in Drug Discovery

Bagal¹,

Borkar²,

Ghige³

et al. 2022

AJRC

View full text Add to dashboard Cite

Molecular docking has been widely employed as a fast and inexpensive technique in past decades, both in academic and industrial setting. Although this discipline has now had enough time to consolidate, many aspects remain challenging and there is still not a straightforward and accurate route to readily pinpoint true ligands among a set of molecules, nor to identify with precision the correct ligand conformation within the binding pocket of a given target molecule. Nevertheless, new approaches continue to be developed and the volume of published works grows at a rapid pace. That’s why this review is focused on docking. This review presents the overview of the method and attempt to highlight recent developments regarding four main aspects of molecular docking approaches: (i) the available benchmarking sets, highlighting their advantages and caveats, (ii) the advances in consensus methods, (iii) recent algorithms and applications using fragment-based approaches, and (iv) the use of machine learning algorithms in molecular docking. These recent developments incrementally contribute to an increase in accuracy and are expected, given time, and together with advances in computing power and hardware capability, to eventually accomplish the full potential of this area.

show abstract

Azaphenantherene derivatives as inhibitor of SARS CoV-2 Mpro: Synthesis, physicochemical, quantum chemical and molecular docking analysis

Cited by 3 publications

References 52 publications

In-silico docking studies of selected phytochemicals against papain like protease of SARS-Cov-2

In-silico docking studies of selected phytochemicals against papain like protease of SARS-Cov-2

In silico Studies of Novel Synthetic Compounds as Potential Drugs to Inhibit Coronavirus (SARS-CoV-2): A Systematic Review

Molecular Docking – Useful Tool in Drug Discovery

Contact Info

Product

Resources

About