Natural Potential Inhibitors for Covid 19 – An Insilico Approach

2021 ◽  
pp. 4913-4919
Author(s):  
A. Anto Arockia Raj ◽  
Vinnarasi J.
Keyword(s):  
Molecular Docking ◽  
Hepatitis C ◽  
Antiviral Effect ◽  
Antiviral Drugs ◽  
Food Additive ◽  
Potential Drug ◽  
Highly Pathogenic ◽  
The World ◽  
Human Coronaviruses ◽  
Potential Inhibitors

In 2019 severe acute respiratory syndrome (SARS) - associated with coronavirus is a new highly pathogenic human coronaviruses that emerged in china and has quickly spread all over the world. The mortality rate is about 26% globally. This has resulted in an urgent need to identify antiviral drugs that are active against SARS-Covid -19. Several compounds extracted from natural product and herbs exhibit antiviral activity. In the present study, eight compounds from natural products and five antiviral drugs have selected and docked against SARS-CoV-2. Curcuminoid are chief constituent of turmeric, has been used as a food additive and herbal increment due to its potential medicinal behavior. Curcumin has shown better antiviral effect against dengue, hepatitis C, zika and chikungunya viruses earlier. The molecular docking for exploring the binding abilities between naturally obtained known compounds comparable with Oseltamivir, Remdesivir, hydroxychloroquine, Zanamivir and Ribavirin against SARS-CoV-2, whose results may be used to design potential drug to meet out the need of the hour. The results showed that bismethoxycurcumin, demethoxycurcumin and gedunin have comparable high binding pose energies against SARS-CoV-2. We anticipate that these molecules may lead to the design or discovery of new effective actions for SARS-CoV-2.

Investigating the Inhibition Effect of Portulaca oleracea against SARS-CoV-2 through Molecular Docking Simulation

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
El-Hoshoudy AN ◽  
◽  
Zaki EG ◽  
Elsaeed SM ◽  
◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Simulation ◽  
Data Bank ◽  
Antiviral Effect ◽  
Portulaca Oleracea ◽  
Clinical Implementation ◽  
Viral Protease ◽  
Molecular Docking Simulation ◽  
Inhibition Effect ◽  
Potential Inhibitors

Recently a new virus strain designated as SARS coronavirus result in a fatal pandemic known as COVID-19. Bioinformatics and drug screening are directed for the assessment of potential inhibitors before their clinical implementation for the treatment of this fatal pneumonia. One of the expected natural potent inhibitors is Portulaca oleracea which has been assigned as an effective drug to different human ailments throughout the whole world. P. oleracea is widely spread in most areas of Egypt. In the current study, hydrophilic polysaccharides were purified from Portulaca oleracea extracts. Molecular docking simulation is implemented to investigate the antiviral effect of the purified polysaccharides to inhibit COVID-19. The viral protease was downloaded from a Protein Data Bank (PDB# 6y84) then docked with the potent inhibitors. The docking results indicate that the purified polysaccharides can bind tightly to the SARS-CoV-2 viral protease, which indicates that P. oleracea is a potential inhibitor for COVID-19.

scholarly journals Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease

2021 ◽  
Vol 4 (4) ◽  
pp. 487-503
Author(s):  
Tunga Kuhana A ◽  
◽  
Jason T. Kilembe ◽  
Aristote Matondo ◽  
Khamis M. Yussuf ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Medicinal Plants ◽  
Computational Analysis ◽  
Potential Drug ◽  
Lipinski’S Rule ◽  
Main Protease ◽  
Lipinski’S Rule Of Five ◽  
Potential Inhibitors ◽  
Therapeutic Profile

Year 2020 has been highly affected by the COVID-19 outbreak. The urgent need for a potent and effective drug for the treatment of this malignancy put pressure on researchers and scientists worldwide to develop a potential drug or a vaccine to resist SARS-CoV-2 virus. We report in this paper the assessment of the efficiency of thirty alkaloid compounds derived from African medicinal plants against the SARS-CoV-2 main protease through molecular docking and bioinformatics approaches. The results revealed four potential inhibitors (ligands 18, 21, 23 and 24) with 12.26 kcal/mol being the highest binding energy. Additionally, in silico drug-likeness and ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties for the four ligands showed a good predicted therapeutic profile of druggability, and fully obey the Lipinski's rule of five as well.

scholarly journals Anti-HCV antiviral therapies as an alternative for the treatment of Covid-19

2020 ◽  
Vol 9 (10) ◽  
pp. e9489109406
Author(s):  
Giuliene Rocha de Medeiros ◽  
Isabela Cristina Cordeiro Farias ◽  
João Victor Cordeiro Farias ◽  
Penelopy Rodrigues de Macedo
Keyword(s):  
Clinical Trials ◽  
Hepatitis C ◽  
Clinical Results ◽  
Antiviral Therapies ◽  
The World ◽  
Qualitative Nature ◽  
Catalytic Mechanisms ◽  
Type Studies ◽  
The Moment ◽  
Potential Inhibitors

The current pandemic caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread alarmingly around the world at a significantly faster speed than previous coronaviral outbreaks. Due to the lack of a vaccine at the moment, an early antiviral intervention can prevent the spread of the disease worldwide and improve the clinical results of infected patients. The SARS-CoV-2 virus and the Hepatitis C virus (HCV) have a similar structure, replication, and catalytic mechanisms, therefore, several studies have considered the potential for antiviral activity of anti-HCV drugs such as remdesivir, simeprevir, sofosbuvir, and daclatasvir against SARS-CoV-2. Therefore, the present study aims to evaluate and discuss the antivirals already available against HCV, which have also been shown to be potential inhibitors of SARS-CoV-2 replication. The study was based on a literature review, of a qualitative nature and an exploratory type. Studies with anti-HCV drugs are promising and are already considered to start clinical trials in patients infected with the new coronavirus, having been observed as inhibitors of SARS-CoV-2 viral replication. Thus, the present study brings a pharmaco-clinical review on antivirals remdesivir, simeprevir, sofosbuvir, and daclatasvir, considering the main studies carried out to date in the treatment for Covid-19.

Repositioning of RdRp Inhibitors against HCV NS5B Polymerase Utilizing Structure-Based Molecular Docking

2021 ◽  
Vol 24 ◽  
Author(s):  
Heena Tarannum ◽  
Sisir Nandi
Keyword(s):  
Molecular Docking ◽  
Hepatitis C ◽  
Yellow Fever ◽  
Yellow Fever Virus ◽  
Docking Simulation ◽  
World Health ◽  
Reference Drug ◽  
The World ◽  
Hcv Ns5b ◽  
Ns5b Polymerase

Objective: Hepatitis C Virus (HCV) is very dreadful as it can attack an estimated 71 million people around the world. The World Health Organization (WHO) reported that every year about 399000 people die due to HCV caused by chronic cirrhosis and liver cancer globally. There are many drugs available for the treatment of HCV. But drug resistance and toxicity are major issues. The quest for potential drugs utilizing repositioning would be a very useful and economical method to combat the HCV. Methods: One of the most HCV targets is RNA dependent RNA polymerase (RdRp). The RdRp is common in HCV, Dengue virus (DENV), Zika virus (ZIKV), and Yellow fever virus (YFV) belonging to the same family of Flaviviridae. An attempt has been made in the present study to repositioning different DENV, ZIKV, and YFV RdRp inhibitors against HCV NS5B polymerase utilizing structure-based molecular docking which explores the affinity and mode of binding of these RdRp inhibitors. Results: Several 87 compounds having dengue, yellow fever and zika RdRp inhibitory activities have been taken into consideration for the screening of potential RdRp leads utilizing docking simulation which focuses the affinity and mode of binding of sofosbuvir diphosphate which is a standard HCV, RdRp inhibitor. Conclusion: It was found that the compounds 6 (N-sulfonylanthranilic acid derivative), 17 (R1479), 20 (DMB220), 23 (FD-83-KI26), 40 (CCG-7648), 50 (T-1106), 65 (mycophenolic acid), and 69 (DMB213) can produce docking score with the range of -7.602 to -8.971 Kcal/Mol having almost same mode of interaction as compared to the reference drug molecule. The drugs mentioned above can produce satisfactory affinity to bind the hepatitis C viral RdRp and thus may be used to treat the disease. Therefore, these predicted compounds may be potential leads for further testing of anti HCV activity and can be repurposed to combat HCV. The high throughput shotgun of drug repurposing utilizing structure-based docking simulation freeware would be a cost-effective way to screen the potential anti-HCV leads.

Discovery of Potent SARS-CoV-2 Inhibitors from Approved Antiviral Drugs via Docking Screening

2020 ◽  
Vol 23 ◽  
Author(s):  
Samir Chtita ◽  
Assia Belhassan ◽  
Adnane Aouidate ◽  
Salah Belaidi ◽  
Mohammed Bouachrine ◽  
...  
Keyword(s):  
Chronic Hepatitis ◽  
Molecular Docking ◽  
Virtual Screening ◽  
Hiv Protease ◽  
Potential Effectiveness ◽  
Main Protease ◽  
The World ◽  
Potential Inhibitors ◽  
Anti Hiv

Background: Corona Virus Disease 2019 (COVID-19) pandemic threatens patients, societies and healthcare systems around the world. There is an emergent need to search for possible medications. Objective: This article intends to use virtual screening and molecular docking methods to find potential inhibitors that can respond to COVID-19 from existing drugs. Methods: To tack part in the current research investigation to define a potential target drug that may protect the world from emerged pandemic corona disease, we have carried out a virtual screening study by of 129 approved drugs that their metabolic characteristics, dosages used, potential efficacy and side effects are clear as they have been approved for treating existing infections. Especially 12 drugs against chronic hepatitis B virus, 37 against chronic hepatitis C virus, 37 against human immunodeficiency virus, 14 anti-herpesvirus, 11 anti- influenza, and 18 others drugs currently on the market were considered for this study. Then these drugs were evaluated using virtual screening and molecular docking studies in the active site of the (SARS-CoV-2) main protease (6lu7). Once the efficacy of the drug is determined, it can be approved for of their in vitro and in vivo activity against the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), that could be interesting for rapid clinical treatment of patients. These drugs were ranked for potential effectiveness against SARS-CoV-2 and those with high molecular docking scores are proposed as novel candidates for repurposing. The N3 inhibitor co-crystallized with the protease (6lu7) and the anti-HIV protease inhibitor Lopinavir were used as standards for comparison. : These drugs were ranked for potential effectiveness against SARS-CoV-2 and those with high molecular docking scores are proposed as novel candidates for repurposing. The N3 inhibitor co-crystallized with the protease (6lu7) and the anti-HIV protease inhibitor Lopinavir were used as standards for comparison. Results: The results suggest the effectiveness of Beclabuvir, Nilotinib, Tirilazad, Trametinib and Glecaprevir as potent drugs against SARS-CoV-2 since they tightly bind to its main protease. Conclusion: These promising drugs could inhibit the replication of the virus; hence, we suggest the repurposing of these compounds for thetreatment of COVID-19. No toxicity measurements are required for these drugs since they were previously tested prior to their approval by the FDA. However, the assessment of these potential inhibitors as clinical drugs involves further in vivo tests for these drugs.

CORONAVIRUS AND ITS MAIN PROTEASE: AN INSIGHT FOR DRUGS DESIGN BY MOLECULAR DOCKING

2020 ◽  
Vol 6 (1) ◽  
pp. 73-83
Author(s):  
Simone Queiroga Brito Gonçalves ◽  
Eloi Alves Da Silva Filho ◽  
Osmair Vital De Oliveira ◽  
Arlan da Silva Gonçalves
Keyword(s):  
Molecular Docking ◽  
Structural Study ◽  
Work Motivation ◽  
Molecular Target ◽  
Antiviral Drugs ◽  
Viral Activity ◽  
Main Protease ◽  
Sulphydryl Groups ◽  
Potential Inhibitors ◽  
Interaction Between Drugs

Many virus need their sulphydryl groups to be reduced in order to be allowed to enter cells. SARS-CoV-2, which belongs to Coronaviridae family and is responsible for coronavirus disease 2019 or COVID-19, has cysteine-rich proteins in its capsid as the main CoV protease (MPRO), which must be intact and active maintaining the viral activity. Considering that MPRO is an important molecular target for development of antiviral drugs, this work motivation was the structural study of the possible ways of interaction between drugs and viral cysteines by molecular docking technique for design of new potential inhibitors of MPRO and its virulence.

Molecular docking, ADMET analysis, and bioactivity studies of phytochemicals from Phyllanthus niruri as potential inhibitors of hepatitis C virus NSB5 polymerase

2021 ◽  
pp. 100321
Author(s):  
Ibrahim Olaide Adedotun ◽  
Misbaudeen Abdul-Hammed ◽  
Baliqis Adeola Hamzat ◽  
Adewusi John Adepoju ◽  
Modinat Wuraola Akinboade ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Hepatitis C Virus ◽  
Hepatitis C ◽  
Phyllanthus Niruri ◽  
Potential Inhibitors

scholarly journals Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease

2020 ◽  
Author(s):  
Tunga Kuhana A. ◽  
Jason T. Kilembe ◽  
Aristote Matondo ◽  
Khamis M. Yussuf ◽  
Lauraine Nininahazwe ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Medicinal Plants ◽  
Computational Analysis ◽  
Binding Energies ◽  
Effective Drug ◽  
Potential Drug ◽  
Lipinski’S Rule ◽  
Main Protease ◽  
Lipinski’S Rule Of Five ◽  
Potential Inhibitors

Abstract 2020 has been highly affected by the COVID-19 outbreak. The urgent needs for a potent and effective drug for treatment of this malignance put pressure on researchers and scientists worldwide to develop potential drug or a vaccine to resist SARS-CoV-2. We report in this paper the assessment of the efficiency of thirty alkaloid compounds derived from African medicinal plants against the SARS-CoV-2 main protease through molecular docking and bioinformatics approaches. The results reveal four potential inhibitors (ligands 18, 21, 23 and 24) with the highest binding energies up to 12.26 kcal/mol with good profile of ADMET, as well as fully obey the Lipinski’s rule of five.

scholarly journals Screening of Anticancer Drugs as Potential Candidates to Target COVID-19 Disease

2020 ◽  
Author(s):  
Gayatri Gurjar
Keyword(s):  
Molecular Docking ◽  
Data Analysis ◽  
Anticancer Drugs ◽  
Anticancer Agents ◽  
Current Work ◽  
Validation Methods ◽  
Biological Validation ◽  
The World ◽  
Potential Inhibitors

The current work was focused on predicting the potential of several anticancer drugs as potential inhibitors of COVID-19 disease. The work was accoplished using molecular docking performed using SwissDock tool. Information about COVID-19 proteins and anticancer drugs from databases like PDB, PubChem and Drugbank has been incorporated appropriately in the manuscript. Data analysis has revealed some highly promising anticancer drugs which can further be critically analyzed through both computational and biological validation methods.<div>This work was intended to support the urgent need of finding drugs/remedies against COVID-19. The results can be a foundation for other researchers around the world to further validate/test these anticancer agents against the pathogen. </div>

scholarly journals Discovery of Potential Inhibitors of SARS-CoV-2 (COVID-19) Main Protease (Mpro) from Nigella Sativa (Black Seed) by Molecular Docking Study (Preprint)

2020 ◽  
Author(s):  
Sharuk Khan ◽  
Falak Siddiqui ◽  
Shirish Jain ◽  
Gajanan Sonwane ◽  
Vijay Borkar
Keyword(s):  
Molecular Docking ◽  
Nigella Sativa ◽  
Biological Activities ◽  
Chemical Constituents ◽  
World Health ◽  
Quality Data ◽  
Binding Affinities ◽  
Human Coronavirus ◽  
The World ◽  
Potential Inhibitors

BACKGROUND Coronavirus disease is an infectious disease caused by a coronavirus. A new human coronavirus (HCoV), which has been labeled SARS-CoV-2, began spreading in December 2019 in Wuhan City, China triggering pneumonia termed as COVID-19. As of now till 3 April 2020; there were 972,640 confirmed cases, 50,325 confirmed deaths and 207 countries, areas or territories with cases around the world. The World Health Organization (WHO) declared this disease a pandemic. At present, there are no specific vaccines or treatments for COVID-19. However, there are many ongoing clinical trials evaluating potential treatments. From the literature of N. sativa, we came to know about its diverse biological activities. It has been observed that it contains a variety of chemical compounds that enables us to perform virtual screening against COVID-19 Mpro with the aid of molecular docking. So here in this present work, we have made an attempt to identify natural potential inhibitors of SARS-COVID-19 Mpro. OBJECTIVE A new human coronavirus (HCoV), triggering pneumonia termed as COVID-19. There is an alarming situation now as this new virus is spreading around the world. At present, there are no specific treatments for COVID-19. Nigella sativa is known as Prophetic Medicine as its use has been mentioned in Prophetic Hadit, as a natural remedy for all the diseases except death. The aim of this research is to provide a potential inhibitor of COVID-19 Mpro. METHODS The molecular docking tool was used to optimize the binding affinities of chemical constituents of N. sativa with SARS-COVID-19 Mpro. RESULTS Many constituents from N. Sativa have shown better binding affinity than reported drugs with SARS-COVID-19 Mpro i.e. alpha-hederin, Stigmasterol glucoside, Nigellidine-4-O-sulfite, Nigellidine, Sterol-3-β-D-glucoside, Dithymoquinone, beta-sitosterol have binding affinities (kcal/mol) -9, -8.1, -8, -7.7, -7.7, -7.4, -7.4, -6.9 and no. of hydrogen bonds formed are 06, 04, 03, 03, 03, 00 and 01 respectively. CONCLUSIONS There is rationale and pre-clinical evidence of effectiveness of N. Sativa that it may be helpful for the treatment of SARS-COVID-19 and can serve as potential natural candidate. However, more studies should be conducted to collect high quality data and scientific evidences of N. Sativa to use it against COVID-19 clinically.

Sign in / Sign up

Export Citation Format

Share Document