Molecular Docking study to Identify Potent Fungal Metabolites as Inhibitors against SARS-CoV-2 Main Protease Enzyme

Sarkar, Diptendu

doi:10.22376/ijpbs.2021.12.2.b78-85

Cited by 3 publications

(7 citation statements)

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“…The worldwide coronavirus illness outbreak has been caused by the SARS-CoV-2 (Salvatore et al, 2021;Sarkar et al, 2021). Several drugs with little clinical experience have been used in epidemiological practice and recommendations based on wet lab research towards SARS-CoV-2 or similar viruses; unfortunately, the benefit of any type of treatment has not been demonstrated (Jayalakshmi et al, 2020).…”

Section: Resultsmentioning

confidence: 99%

“…Herbal medicines are being employed both as conventional medicine and traditional medicine with said goal for preserving health and/or treating a rare disease (Akella et al, 2020). Despite solid data, the World Health Organization believes that approximately billion people in the world seem to be predominantly dependant on herbal remedies (Sarkar, 2021). In industrial nations, the usage of plant-based components, such as botanical or traditional pharmaceuticals offering alleged health advantages, have been on the rise.…”

Section: Phytochemicalsmentioning

confidence: 99%

“…Palliative therapy and illness alleviation seem to be the mainstays of modern therapy. There may be a critical necessity of innovative treatment modality towards COVID-19 owing to the unavailability of any effective and direct medications (Sarkar, 2021). With a five-day gestation period, COVID-19 disease causes acute respiratory distress symptoms such as nausea, chest infection, with breathing difficulty.…”

Section: Introductionmentioning

confidence: 99%

“…Since the outbreak of the COVID-19 catastrophe, de novo mutations of SARS-CoV-2 have originated and disseminated over the universe. Because extremely detrimental changes being swiftly purged, majority of alterations were found in migrating SARS-CoV-2 virions' sequences which appear likely to be harmless or modestly catastrophic (Sarkar, 2021). It is indeed unclear to what level of mutations changing the antigenic nature of SARS-CoV-2 should allow variations to bypass protection given by natural exposure to an antigen (Omotayo, 2021).…”

Section: Introductionmentioning

confidence: 99%

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In Silico Approach to Search Various Phytochemicals as Potential Therapeutics Against the Spike Protein from Alpha Variant Strain (B.1.1.7) of SARS-CoV-2

Diptendu¹

2022

IJZI

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Scientists have indeed been attempting to examine many active chemicals identified in plants that would have the effect of restricting the multiplication of SARS-CoV-2 since the onset of the COVID-19 widespread. The worldwide healthcare system has been trying to discover an efficient therapeutic solution because there are no therapeutically authorised medications. Testing of botanical pharmaceuticals could be a feasible method that fight COVID-19 during this crucial moment. The research focused upon the spike protein of SARSCoV2's novel alpha strain, which was initially found in the United Kingdom. The objectives of this paper was to use a molecular docking approach to analyse pharmacological chemicals discovered in plants in order to prohibit the major protease (7DDN) of the SARS-CoV2 alpha variant strain (B.1.1.7). The binding affinity computed with PyRx virtual screening tool, which employed AutoDock Vina as a docking processor, were evaluated. All total 33 phytochemicals were analysed in this research. Hesperidin and broussochalcone A, according to findings of this study, had the strongest interaction (-8.7 Kcal/mol) with 7DDN spike protein. Pectolinarin has the second highest binding affinity (-8.3 Kcal/mol). Rhoifolin had the third highest interaction (-8.2 Kcal/mol), followed by Epigallocatechin, Cannabidiol, and Morin, which all had a docking score of -7.9 Kcal/mol. This study, which aimed to predict the suppressive activities of compounds obtained from plants specifically address 7DDN proteins, discovered a number of things, including that the pharmaceutical is having a significant posture and binding affinity than hydroxychloroquine. Furthermore, in silico drug likeness and ADMET analyses of the phytochemicals demonstrated significant therapeutic advantages. As a conclusion, the present investigation would serve as a springboard for much more exploration to assess the phytocompounds' effectiveness.

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Section: Resultsmentioning

confidence: 99%

Section: Phytochemicalsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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In Silico Approach to Search Various Phytochemicals as Potential Therapeutics Against the Spike Protein from Alpha Variant Strain (B.1.1.7) of SARS-CoV-2

Diptendu¹

2022

IJZI

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“…Refinement procedures, on the other hand, might, inadvertently, reduce the quality of models. For researchers of 3D model refinement approaches, determining whether such a model has indeed been upgraded or made poorer continues to be a major difficulty (Rougeron et al, 2015;Sarkar, 2021). Galaxy Refine exploits computer simulations modelling to achieve recurrent structure modification and required architectural.…”

Section: Fig 2 Initial Modelled Human Tyrosinase Enzyme Protein With ...mentioning

confidence: 99%

Molecular docking and dynamic study with polyphenolic constituents as inhibitors of human tyrosinase enzyme for hyperpigmentation therapy and skin complexion management

Sarkar¹,

Mandal²

2023

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This research has revealed the molecular docking and dynamics study with few phytomolecules against the human tyrosinase enzyme protein in order to control hyperpigmentation and skin tone in the future. This study set out to find certain phytomolecules that have the capacity to attach to the protein model for the tyrosinase enzyme and block the enzyme's ability to function. We took into account all nine molecules in total, coupled with a protein model of the tyrosinase enzyme, for docking, with energy ranges between -5.3 and -7.4 Kcal/mol. The greatest lowest binding energy for quercetin was -7.4 Kcal/mol. With a model protein, this molecule displayed a variety of interactions, including Van der Waals, conventional hydrogen bonds, covalent bonds, and carbon hydrogen bonds. In this interaction, 3 hydrogen bonds were discovered. The other compounds, such as kaempferol and chlorogenic acid, also demonstrated correct binding with the model tyrosinase and had -7.2 Kcal/mol energy with 3 and 5 hydrogen bonds, respectively. Quercetin, Kaempferol, and Chlorogenic acid are therefore thought to be far more potent than Benztropine and may be used in further clinical research.

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An In Silico Vaccine Designing Approach against Fish Pathogens Flavobacterium columnare

Diptendu

2023

Intern. J. Zool. Invest.

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The development of peptide vaccines is a highly avant-garde approach to computer-aided vaccine design. Using various in silico approaches, an effort has been undertaken to identify potential peptides that could be used in developing a peptide vaccination. Research into vaccine design has advanced due to the creation of multiple sophisticated experiments that examine T-cell reactions to various vaccine candidates. This study identified potential peptides that bind specifically to Major Histocompatibility Complex (MHC) class I alleles in the outer membrane protein of fish pathogens. The results show that the majority of peptides bind effectively to the alpha1 and alpha 2 grooves of the MHC class I complex. There were substantial hydrogen bonding connections between MHC and even the peptide domains.

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Molecular Docking study to Identify Potent Fungal Metabolites as Inhibitors against SARS-CoV-2 Main Protease Enzyme

Cited by 3 publications

References 0 publications

In Silico Approach to Search Various Phytochemicals as Potential Therapeutics Against the Spike Protein from Alpha Variant Strain (B.1.1.7) of SARS-CoV-2

In Silico Approach to Search Various Phytochemicals as Potential Therapeutics Against the Spike Protein from Alpha Variant Strain (B.1.1.7) of SARS-CoV-2

Molecular docking and dynamic study with polyphenolic constituents as inhibitors of human tyrosinase enzyme for hyperpigmentation therapy and skin complexion management

An In Silico Vaccine Designing Approach against Fish Pathogens Flavobacterium columnare

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