Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies

Baildya, Nabajyoti; Khan, Abdul Ashik; Ghosh, Narendra Nath; Tk, Dutta; Chattopadhyay, Asoke P.

doi:10.1016/j.molstruc.2020.129390

Cited by 101 publications

(73 citation statements)

References 21 publications

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“…Altogether, these results demonstrated that Neem exhibits multidimensional therapeutic applications and can also be a potential therapeutic option against COVID-19. Recently, a study demonstrated that A. indica showed significant inhibitory activity against papain like proteases PLpro of SARS-CoV-2 [178]. Among various compounds, desacetylgedunin (DCG) showed highest binding affinity against PLpro [178].…”

Section: Anti-viral Potential Of Azadirachta Indicamentioning

confidence: 99%

Phytotherapy for treatment of cytokine storm in COVID19

2021

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In 2020, a novel strain of coronavirus has led to a significant morbidity and mortality worldwide. As of the date of this writing, a total of 116 M cases has been diagnosed worldwide leading to 2.5 M deaths. The number of mortalities is directly correlated with the rise of innate immune cells (especially macrophages) in the lungs that secrete inflammatory cytokines (IL-1β and IL-6) leading to the development of "Cytokine Storm Syndrome" (CSS), multi-organ-failure and death. Given that currently the treatment of this condition is rare and release of effective vaccine might be months away, here, we review the plants and their pharmacologically active-compounds as potential phytopharmaceuticals for the virus induced inflammatory response. Experimental validation of the effectiveness of these natural compounds to prevent or reduce the cytokine storm might be beneficial as an adjunct treatment of SARS-CoV-2.

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Section: Anti-viral Potential Of Azadirachta Indicamentioning

confidence: 99%

Phytotherapy for treatment of cytokine storm in COVID19

2021

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“…Azadirachta indica (Neem), an indigenous Indian medicinal plant used in Traditional Indian Medicine, has been reported of remarkable antiviral potency against avian influenza virus, bursal disease virus, Newcastle disease virus, group B coxsackievirus, dengue virus type-2, duck plague virus, poliovirus type-1 and bovine herpes virus type-1 [ 97 ]. Neem has been extensively used to treat asthma, cough, fever and diarrhea in Ayurvedic system of medicine; these are the most prevalent symptoms in SARS-CoV-2 infection [ 98 ].…”

Section: Molecular Scaffolds From Mother Nature With Possible Anti-sars-cov-2 Potentialmentioning

confidence: 99%

Molecular scaffolds from mother nature as possible lead compounds in drug design and discovery against coronaviruses: A landscape analysis of published literature and molecular docking studies

Khursheed¹,

Jain²,

Rasool

et al. 2021

Microbial Pathogenesis

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The recent outbreak of viral infection and its transmission has highlighted the importance of its slowdown for the safeguard of public health, globally. The identification of novel drugs and efficient therapies against these infectious viruses is need of the hour. The eruption of COVID-19 is caused by a novel acute respiratory syndrome virus SARS-CoV-2 which has taken the whole world by storm as it has transformed into a global pandemic. This lethal syndrome is a global health threat to general public which has already affected millions of people. Despite the development of some potential vaccines and repurposed drugs by some Pharma companies, this health emergency needs more attention due to the less efficacy of these vaccines coupled with the emergence of novel and resistant strains of SARS-CoV-2. Due to enormous structural diversity and biological applications, natural products are considered as a wonderful source of drugs for such diseases. Natural product based drugs constitute a substantial proportion of the pharmaceutical market particularly in the therapeutic areas of infectious diseases and oncology. The naturally occurring bioactive antiviral phytochemicals including alkaloids, flavonoids and peptides have been subjected to virtual screening against COVID-19. Since there is no specific medicine available for the treatment of Covid-19, designing new drugs using in silico methods plays an all important role to find that magic bullet which can target this lethal virus. The in silico method is not only quick but economical also when compared to the other conventional methods which are hit and trial methods. Based on this in silico approach, various natural products have been recently identified which might have a potential to inhibit COVID-19 outbreak. These natural products have been shown by these docking studies to interact with the spike protein of the novel coronavirus. This spike protein has been shown to bind to a transmembrane protein called Angiotensin converting enzyme 2 (ACE2), this protein acts as a receptor for the viral spike protein. This comprehensive review article anticipates providing a summary of the authentic and peer reviewed published literature about the potential of natural metabolites that can be developed into possible lead compounds against this new threat of Covid-19. Main focus of the article will be to highlight natural sources of potential anti-coronavirus molecules, mechanism of action, docking studies and the target proteins as well as their toxicity profiles. This review article intends to provide a starting point for the research endeavors that are needed for the design and development of drugs based on pure natural products, their synthetic or semi-synthetic derivatives and standardized plant extracts. This review article will be highly helpful for scientists who are working or intend to work on antiviral drugs from natural sources.

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“…Using the traditional knowledge of viral pathogenesis, pharmacodynamics of drugs [23] , different synthetic compounds [24] and using of computational tools many drugs are currently in pipeline to be repurposed for combating the SARS-CoV-2 [22] . Again following the same techniques different plant extracts are used for the treatment of COVID-19 [ 25 , 26 ].…”

Section: Introductionmentioning

confidence: 99%

Inhibitory efficacy of RNA virus drugs against SARS-CoV-2 proteins: An extensive study

Mandal¹,

Chowdhury

Khan³

et al. 2021

Journal of Molecular Structure

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Herein we have made a comprehensive analysis of inhibitory efficacy of 16 RNA virus drugs against RdRp, Mpro and PLpro proteins of SARS-CoV-2. Analysis of docked conformation revealed that Baloxavir marboxil (BMX) corresponds to the highest binding energy. Analysis of residue confirmed that BMX strongly interact with these three proteins involving H-bonding, ionic as well as hydrophobic interactions. Molecular dynamics simulation and analysis of parameters like RMSD, RMSF, binding energy confirmed noticeable conformational alternation with these proteins with makeable effect on RdRp. The potentially inhibitory action of BMX against these three proteins suggests the inhibition of overall transcription process of SARS-CoV-2. These observation along with the recently observed inhibitory action of BMX on influenza with clinically proven no side effects emphasizes to uncover the role of BMX by in-vitro and in-vivo analysis.

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Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies

Cited by 101 publications

References 21 publications

Phytotherapy for treatment of cytokine storm in COVID19

Phytotherapy for treatment of cytokine storm in COVID19

Molecular scaffolds from mother nature as possible lead compounds in drug design and discovery against coronaviruses: A landscape analysis of published literature and molecular docking studies

Inhibitory efficacy of RNA virus drugs against SARS-CoV-2 proteins: An extensive study

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Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies

Cited by 101 publications

References 21 publications

Phytotherapy for treatment of cytokine storm in COVID­19

Phytotherapy for treatment of cytokine storm in COVID­19

Molecular scaffolds from mother nature as possible lead compounds in drug design and discovery against coronaviruses: A landscape analysis of published literature and molecular docking studies

Inhibitory efficacy of RNA virus drugs against SARS-CoV-2 proteins: An extensive study

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Phytotherapy for treatment of cytokine storm in COVID19

Phytotherapy for treatment of cytokine storm in COVID19