Drug Discovery Against Covid-19 From Indian Medicinal Plants – Computational Approach

Sangeet, Satyam; Khan, Arshad

doi:10.33564/ijeast.2020.v05i06.047

Cited by 4 publications

(2 citation statements)

References 14 publications

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“…In addition to experimental methods, computational methods have drawn a great deal of interest. To comprehend the evolutionary development of SARS-CoV-2, ,,− determine the potency of natural phytochemicals as potent drugs against the virulence proteins of SARS-CoV-2, − and track the viral progression in the general population via mathematical modeling, − a variety of computational techniques have been developed. In our earlier research, we created a machine learning feedforward model that could forecast the possible mutational locations in the delta variant.…”

Section: New Cutting-edge Experimental and Computational Techniques O...mentioning

confidence: 99%

Evolution of Sequence and Structure of SARS-CoV-2 Spike Protein: A Dynamic Perspective

2023

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Novel coronavirus (SARS-CoV-2) enters its host cell through a surface spike protein. The viral spike protein has undergone several modifications/mutations at the genomic level, through which it modulated its structure−function and passed through several variants of concern. Recent advances in high-resolution structure determination and multiscale imaging techniques, cost-effective next-generation sequencing, and development of new computational methods (including information theory, statistical methods, machine learning, and many other artificial intelligence-based techniques) have hugely contributed to the characterization of sequence, structure, function of spike proteins, and its different variants to understand viral pathogenesis, evolutions, and transmission. Laying on the foundation of the sequence−structure−function paradigm, this review summarizes not only the important findings on structure/function but also the structural dynamics of different spike components, highlighting the effects of mutations on them. As dynamic fluctuations of three-dimensional spike structure often provide important clues for functional modulation, quantifying time-dependent fluctuations of mutational events over spike structure and its genetic/amino acidic sequence helps identify alarming functional transitions having implications for enhanced fusogenicity and pathogenicity of the virus. Although these dynamic events are more difficult to capture than quantifying a static, average property, this review encompasses those challenging aspects of characterizing the evolutionary dynamics of spike sequence and structure and their implications for functions.

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Section: New Cutting-edge Experimental and Computational Techniques O...mentioning

confidence: 99%

Evolution of Sequence and Structure of SARS-CoV-2 Spike Protein: A Dynamic Perspective

2023

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“…All the commercial drugs after repurposing have been found to be effective against SARS-COV-2, but these drugs too have potential to cause several side effects especially to the patient already suffering from life threatening diseases. Phytochemicals of several medicinal plants have been reported to impart healing again various diseases including SARS-COV-2 [24]. Specifically, literature reviews have found numerous phytochemicals such as the extract of Ocimum sanctum being effective against the main protease protein, isoflavone extract (plant: Psorothamnus arborescens) against 3-chymotrypsin-like protease [25] and, Alpinia galanga, and Caesalpinia sappan extracts against both protease and RBD of S-protein [26].…”

Section: Introductionmentioning

confidence: 99%

The Quest for Novel Drugs against COVID-19: In Silico Study

Prajapati,

Zeenat,

Sangeet

et al. 2023

Preprint

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The SARS-CoV-2 pandemic, since its beginning caused havoc around the world. The virus is responsible for employing components to critically infect the host cell and undergo rapid mutations inside its host. The N-Terminal Domain (NTD)- assisted opening of the Receptor Binding Domain (RBD) of the virus makes it more infective by increasing the binding affinity of the viral spike protein with the host receptor; Angiotensin Converting Enzyme 2 (ACE2). Spike protein and ACE2 have become the significant spaces of study and pulled in more extensive examination given their function as potential obnoxious elements for the spread of the infection. The highly conserved nature of RBD in SARS-CoV-2 makes it a potential target site for antiviral drugs to inhibit its interaction with the ACE2. The current study focuses on the in-silico examinations of phytochemicals from medicinal plants in order to screen out a potent drug candidate against the RBD domain. Molecular Docking studies exhibited the potential of top phytochemicals that actively and closely interacted with the key residues of the RBD. Further investigation using Root Mean Square Fluctuation (RMSF) and Pharmacological & Pharma toxicological studies revealed the phytochemicals that can be used as potential inhibitors of SARS-CoV-2. This study suggested the potential of screened phytochemicals to act as a potent antiviral candidate against SARS-CoV-2. The bioavailability and the Synthetic Score suggested the potency and the ease of synthesis of these phytochemicals The present study has supported the assumption that the phytochemicals have potentials and that they can be used for the treatment of SARS-CoV-2.

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Critically analyzing the resilience of alternative and complementary medicines as possible COVID-19 intervention: A cross-sectional study based on CTRI database

Sharma

Nair

Majeed

et al. 2023

Journal of Herbal Medicine

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Drug Discovery Against Covid-19 From Indian Medicinal Plants – Computational Approach

Cited by 4 publications

References 14 publications

Evolution of Sequence and Structure of SARS-CoV-2 Spike Protein: A Dynamic Perspective

Evolution of Sequence and Structure of SARS-CoV-2 Spike Protein: A Dynamic Perspective

The Quest for Novel Drugs against COVID-19: In Silico Study

Critically analyzing the resilience of alternative and complementary medicines as possible COVID-19 intervention: A cross-sectional study based on CTRI database

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