<i>In-silico</i>investigation of phytochemicals from<i>Asparagus racemosus</i>as plausible antiviral agent in COVID-19

Chikhale, Rupesh; Sinha, Saurabh; Patil, Rajesh B.; Prasad, Shilpa; Shakya, Anshul; Gurav, Nilambari; Prasad, Rupali S.; Dhaswadikar, Suhas R.; Wanjari, Manish; Gurav, Shailendra

doi:10.1080/07391102.2020.1784289

Cited by 69 publications

(62 citation statements)

References 51 publications

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“…Similarly, Tyr495 and Tyr505 of the ACE2 binding region were involved with hydrogen bonding with the phytochemicals in the case of spike protein. These residues were also reported to be critical in binding to the ACE2 receptor (Chikhale et al, 2020). It can also be mentioned here that the therapeutic benefit of the phytochemicals is not limited to targeting spike and the main protease of SARS-CoV-2.…”

Section: Discussionmentioning

confidence: 71%

The natural way forward: Molecular dynamics simulation analysis of phytochemicals from Indian medicinal plants as potential inhibitors of SARS‐CoV‐2 targets

Parida¹,

Paul²,

Chakravorty³

2020

Phytotherapy Research

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The pandemic COVID‐19 has become a global panic‐forcing life towards a compromised “new normal.” Antiviral therapy against SARS‐CoV‐2 is still lacking. Thus, development of natural inhibitors as a prophylactic measure is an attractive strategy. In this context, this work explored phytochemicals as potential inhibitors for SARS‐CoV‐2 by performing all atom molecular dynamics simulations using high performance computing for 8 rationally screened phytochemicals from Withania somnifera and Azadirachta indica and two repurposed drugs docked with the spike glycoprotein and the main protease of SARS‐CoV‐2. These phytochemicals were rationally screened from 55 Indian medicinal plants in our previous work. MM/PBSA, principal component analysis (PCA), dynamic cross correlation matrix (DCCM) plots and biological pathway enrichment analysis were performed to reveal the therapeutic efficacy of these phytochemicals. The results revealed that Withanolide R (−141.96 KJ/mol) and 2,3‐Dihydrowithaferin A (−87.60 KJ/mol) were with the lowest relative free energy of binding for main protease and the spike proteins respectively. It was also observed that the phytochemicals exhibit a remarkable multipotency with the ability to modulate various human biological pathways especially pathways in cancer. Conclusively we suggest that these compounds need further detailed in vivo experimental evaluation and clinical validation to implement them as potent therapeutic agents for combating SARS‐CoV‐2.

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Section: Discussionmentioning

confidence: 71%

The natural way forward: Molecular dynamics simulation analysis of phytochemicals from Indian medicinal plants as potential inhibitors of SARS‐CoV‐2 targets

Parida¹,

Paul²,

Chakravorty³

2020

Phytotherapy Research

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“…A pragmatic Ayurvedic treatment protocol for management of COVID-19 has also been proposed in a research publication [ 16 ]. Moreover, in silico studies have indicated that many herbs used in Ayurveda could have the abiliity to prevent cell entry of the SARS-CoV-2 virus [ 17 , 18 ]. While there is no conclusive evidence yet of the efficacy of specific Ayurvedic herbs, formulations or treatment protocols for COVID-19, it appears quite reasonable and plausible that Ayurveda can provide supportive care for patients diagnosed with COVID-19.…”

Section: Discussionmentioning

confidence: 99%

Outcomes of Ayurvedic care in a COVID-19 patient with hypoxia – A case report

Joshi¹,

Manohar²

2022

Journal of Ayurveda and Integrative Medicine

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This paper reports for the first time, the outcomes of Ayurvedic intervention in a COVID-19 patient with severe hypoxia requiring supportive oxygen therapy. Patient developed fever, severe cough, loss of smell, loss of taste, nasal block, anorexia, headache, body ache, chills, and fatigue and was hospitalised when she developed severe breathing difficulty. Later, she tested positive for COVID-19 by RT PCR. The patient sought Ayurvedic treatment voluntarily when her SPO2 remained at 80% even after being given oxygen support. The patient was administered Ayurvedic medicines while undergoing oxygen therapy at the hospital. The patient refused to take Fabiflu recommended by the treating physician and discontinued other allopathic drugs except for Vitamin C. The patient showed clinical improvement within a day of administration of Ayurvedic medicines and was able to talk, eat, and sit on the bed without breathing difficulty and her SPO2 became stable between 95 and 98%. In the next two days, she was asymptomatic without oxygen support and was discharged from the hospital in the following week. Since obesity and high plasma CRP indicated high risk for progression to severe disease, the favourable outcomes with Ayurvedic treatment in this patient is significant and warrants further studies. Ayurveda care may be considered as first-line cost-effective alternative for COVID-19 patients presenting with symptomatic hypoxia in an integrative setup.

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“…The screening of antiviral drugs has a certain reference significance. 20 , 21 The pathogenesis and complement activation pathways of novel coronavirus pneumonia are shown in Figure 2 .…”

Section: Potential Protein Targets In a Pandemicmentioning

confidence: 99%

Techniques and Strategies for Potential Protein Target Discovery and Active Pharmaceutical Molecule Screening in a Pandemic

Wang

et al. 2020

J. Proteome Res.

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Viruses remain a major challenge in the fierce fight against diseases. There have been many pandemics caused by various viruses throughout the world over the years. Recently, the global outbreak of COVID-19 has had a catastrophic impact on human health and the world economy. Antiviral drug treatment has become another essential means to overcome pandemics in addition to vaccine development. How to quickly find effective drugs that can control the development of a pandemic is a hot issue that still needs to be resolved in medical research today. To accelerate the development of drugs, it is necessary to target the key target proteins in the development of the pandemic, screen active molecules, and develop reliable methods for the identification and characterization of target proteins based on the active ingredients of drugs. This article discusses key target proteins and their biological mechanisms in the progression of COVID-19 and other major epidemics. We propose a model based on these foundations, which includes identifying potential core targets, screening potential active molecules of core targets, and verifying active molecules. This article summarizes the related innovative technologies and methods. We hope to provide a reference for the screening of drugs related to pandemics and the development of new drugs.

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In-silicoinvestigation of phytochemicals fromAsparagus racemosusas plausible antiviral agent in COVID-19

Cited by 69 publications

References 51 publications

The natural way forward: Molecular dynamics simulation analysis of phytochemicals from Indian medicinal plants as potential inhibitors of SARS‐CoV‐2 targets

The natural way forward: Molecular dynamics simulation analysis of phytochemicals from Indian medicinal plants as potential inhibitors of SARS‐CoV‐2 targets

Outcomes of Ayurvedic care in a COVID-19 patient with hypoxia – A case report

Techniques and Strategies for Potential Protein Target Discovery and Active Pharmaceutical Molecule Screening in a Pandemic

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