Topological Indices of Some Chemical Structures Applied for the Treatment of COVID-19 Patients

Mondal, Sourav; De, Nilanjan; Pal, Anita

doi:10.1080/10406638.2020.1770306

Cited by 87 publications

(44 citation statements)

References 45 publications

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“…Topological indices are able to predict different activities and physicochemical characteristics such as boiling point, entropy, enthalpy, etc. Similarly, based on the topological properties of some chemical structures with antiviral activity, (for example remdesivir, chloroquine, hydroxychloroquine, and theaflavine), the antiviral activity of the new compounds can be predicted ( Mondal et al, 2020 ).…”

Section: Drug Search Strategies In Phytomedicinementioning

confidence: 99%

In Search of Herbal Anti-SARS-Cov2 Compounds

2020

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On March 11, 2020, the World Health Organization (WHO) announced that the spread of the new coronavirus had reached the stage of a pandemic. To date (23.10.2020), there are more than 40 million confirmed cases of the disease in the world, at the same time there is still no effective treatment for the disease. For management and treatment of SARS-Cov2, the development of an antiviral drug is needed. Since the representatives of all human cultures have used medicinal plants to treat viral diseases throughout their history, plants can be considered as sources of new antiviral drug compounds against emerging viruses. The huge metabolic potential of plants allows us to expect discovery of plant compounds for the prevention and treatment of coronavirus infection. This idea is supported by number of papers on the anti-SARS-Cov2 activity of plant extracts and specific compounds in the experiments in silico , in vitro , and in vivo . Here, we summarize information on methods and approaches aimed to search for anti-SARS-Cov2 compounds including cheminformatics, bioinformatics, genetic engineering of viral targets, interacting with drugs, biochemical approaches etc. Our mini-review may be useful for better planning future experiments (including rapid methods for screening compounds for antiviral activity, the initial assessment of the antiviral potential of various plant species in relation to certain pathogens, etc.) and giving a hand to those who are making first steps in this field.

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Section: Drug Search Strategies In Phytomedicinementioning

confidence: 99%

In Search of Herbal Anti-SARS-Cov2 Compounds

2020

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“…Subsequently, it is ended up being proficient to clarify the medicinal properties and it can ensure the role of the drugs in treating the disease. Hence, the strategies on topological index calculation can assist with getting the accessible biological and medical data on new drugs without much help of in vitro and in vivo studies [4,5]. The theory of topological index came from the work done by Wiener while he was functioning on the paraffin boiling points using path numbers and polarity indices (see Klavžar and Nadjafi-Arani [6] for details).…”

Section: Introductionmentioning

confidence: 99%

“…It was proved that bevacizumab is an enemy of VEGF prescription and may offer an extraordinary way to deal with treat with COVID-19 [19]. The molecular compounds of these drugs are given in the In the recent paper [5] several degree based topological indices of chloroquine, hydroxychloroquine, remdesivir and theaflavin compounds were computed. In this study, we obtain the distance based and bond additive topological indices such as Wiener, edge-Wiener, Wiener polarity, Szeged, edge-Szeged, PI, Mostar and edge-Mostar for the above described 10 drug compounds.…”

Section: Introductionmentioning

confidence: 99%

Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19

Liu

Arockiaraj²,

Arulperumjothi

et al. 2021

Int J of Quantum Chemistry

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The entire world is struggling to control the spread of coronavirus (COVID-19) as there are no proper drugs for treating the disease. Under clinical trials, some of the repurposed antiviral drugs have been applied to COVID-19 patients and reported the efficacy of the drugs with the diverse inferences. Molecular topology has been developed in recent years as an influential approach for drug design and discovery in which molecules that are structurally related show similar pharmacological properties. It permits a purely mathematical description of the molecular structure so that in the development of identification of new drugs can be found through adequate topological indices. In this paper, we study the structural properties of the several antiviral drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, remdesivir, theaflavin, nafamostat, camostat, umifenovir and bevacizumab by considering the distance and bond measures of chemical compounds. Our quantitative values of the topological indices are extremely useful in the recent development of designing new drugs for COVID-19.

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“…Neighborhood degree sum-based indices of molecular graphs are obtained in [ 47 , 63 ] using NM-polynomial. The M-polynomial and NM-polynomial of some anti-COVID-19 chemicals are evaluated in [ 49 ].…”

Section: Introductionmentioning

confidence: 99%

Neighborhood degree sum-based molecular descriptors of fractal and Cayley tree dendrimers

Mondal

De²,

Pal

2021

Eur. Phys. J. Plus

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Topological index is a connection between the chemical structure and the real number that remains invariant under graph isomorphism. In structure–property and structure–activity modeling, topological indices are considered as essential molecular descriptors to predict different physicochemical properties of molecule. Dendrimers are considered to be the most significant, commercially accessible basic components in nanotechnology. In this report, some neighborhood degree sum-based molecular descriptors are obtained for the fractal tree and the Cayley tree dendrimers. Neighborhood M-polynomial yields a family of topological indices for a molecular graph in less time compared to the usual computation from their definitions. Some indices are obtained using neighborhood M-polynomial approach. In addition, some multiplicative neighborhood degree sum-based molecular descriptors are evaluated for fractal and Cayley tree dendrimers. The graphical representations of the outcomes are presented. A comparative study of the findings with some well-known degree-based indices is performed. Usefulness of the descriptors in modeling different properties and activities is discussed.

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Topological Indices of Some Chemical Structures Applied for the Treatment of COVID-19 Patients

Cited by 87 publications

References 45 publications

In Search of Herbal Anti-SARS-Cov2 Compounds

In Search of Herbal Anti-SARS-Cov2 Compounds

Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19

Neighborhood degree sum-based molecular descriptors of fractal and Cayley tree dendrimers

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