M-polynomial and Correlated Topological Indices of Antiviral Drug Molnupiravir Used as a Therapy for COVID-19

Das, Shibsankar; Rai, Shikha; Mandal, Modhuleena

doi:10.1080/10406638.2022.2131854

Cited by 12 publications

(5 citation statements)

References 35 publications

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“…The correlation coefficients of computed polysaccharides and literature values in [50] and [51] are calculated. Various chemical compounds have been studied in the following experimental data [52], and also https://pubchem. ncbi.nlm.nih.gov (accessed on 26 March 2022).…”

Section: Statistical Validity Of Domination Topological Indicesmentioning

confidence: 99%

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Wazzan,

Ahmed

2023

Contemp. Math.

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Topological indices play a pivotal role in deciphering the structural and physicochemical properties of complex molecular structures, especially polysaccharides like amylose and blue starch-iodine compounds. However, accurately determining these indices for such compounds, considering their diverse isomeric forms, has been a persistent challenge. While various methodologies have been proposed in the literature, many fall short in versatility, often failing to provide comprehensive correlations with physicochemical properties. Addressing this gap, our study introduces a pioneering approach using ϕR-polynomial and ϕγ-polynomial methodologies. This novel method not only encompasses both chair and boat isomeric forms but also integrates density functional theory (DFT) calculations utilizing the DFT/TPSSTPSS/cc-pVTZ basis set within the Gaussian 09 software. To validate our approach, we conducted a quantitative structure-property relationship (QSPR) analysis and juxtaposed our findings with renowned compounds like nicotine and aspirin. The results unveiled robust correlations between the topological indices and the intrinsic properties of the compounds, underscoring the efficacy and reliability of our methodology. This research not only augments our comprehension of polysaccharides but also illuminates potential applications spanning pharmaceuticals, materials science, and agriculture. Furthermore, the compelling correlations observed herald the potential for the innovative design of new polysaccharides with tailored properties.

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Section: Statistical Validity Of Domination Topological Indicesmentioning

confidence: 99%

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Wazzan,

Ahmed

2023

Contemp. Math.

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“…In 2015, Deutsch and Klažar established the M-polynomial to compute various degree-based topological indices [10]. In [11][12][13][14][15][16][17][18], some well-known degree-based topological indices of a variety of chemical compounds and networks are obtained with the help of their M-polynomials. Furthermore, the M-polynomial-based derivation formulas to compute the Nirmala and GQ-QG indices and their computation for different chemical networks were reported in [2,19,20].…”

Section: Introductionmentioning

confidence: 99%

Neighborhood degree sum-based molecular indices and their comparative analysis of some silicon carbide networks

Das,

Kumar

2024

Phys. Scr.

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Topological indices of a molecular graph are numeric quantities that characterize its numerous physico-chemical properties, chemical reactivities and biological activities. The neighborhood M-polynomial is productive for discovering neighborhood degree sum-based topological indices. This article deals with computing the neighborhood M-polynomial of silicon carbide networks Si2C3-I[p, q], Si2C3-II[p, q] and Si2C3-III[p, q], and hence examining some standard neighborhood degree sumbased topological indices for the aforementioned networks. The obtained results are analyzed graphically. Moreover, a comparative study of the outcomes with some well-established degree-based topological indices of the silicon carbide networks is executed.

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“…To make their computations easier, Deutsch and Klavžar proposed the idea of M-polynomial [8] in 2015. In the literature, many researchers have recently studied the standard structural descriptors of various molecular graphs to investigate their physicochemical properties; such as for Polyhex nanotubes [21], Molnupiravir [22], V-Phenylenic nanotubes and nanotori [23], Benzenoid systems [24], Silicon-Carbons [25], Remdesivir [26], and different families of Hex-derived networks [27,4,28,29,30,31], etc. Definition 1 ([8]).…”

Section: Introductionmentioning

confidence: 99%

Comparative Analysis of M-polynomial Based Topological Indices Between Poly Hex-derived Networks and Its Subdivision

Rai,

Das

2024

Proyecciones (Antofagasta)

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Topological indices are a vital class of structural descriptors that are extensively adopted in the innovation of structure-property models, virtual synthesis, drug design, and the assessment of similarity and diversity. Hex-derived networks have numerous applications in the pharmaceutical industry, as well as in hardware and system administration. In this paper, we first lay out the graph of subdivided poly Hex-derived networks of third type of dimension n (SPHDN3[n]) and then estimate the values of the degree-based topological indices using their precise formulas, which are related to their structure size. Additionally, with the help of the M-polynomials of SPHDN3[n] networks, we also compute and analyse its topological indices. Furthermore, we carry out a comparative graphical analysis between each of the calculated degree-based topological indices of the poly Hex-derived network of third type (PHDN3[n]) and SPHDN3[n] networks for better understanding and prediction of their physicochemical properties.

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M-polynomial and Correlated Topological Indices of Antiviral Drug Molnupiravir Used as a Therapy for COVID-19

Cited by 12 publications

References 35 publications

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Neighborhood degree sum-based molecular indices and their comparative analysis of some silicon carbide networks

Comparative Analysis of M-polynomial Based Topological Indices Between Poly Hex-derived Networks and Its Subdivision

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