Degree-based topological indices and polynomials of hyaluronic acid-curcumin conjugates

Ali, Parvez; Kirmani, Syed Ajaz K.; Rugaie, Osamah Al; Azam, Faizul

doi:10.1016/j.jsps.2020.07.010

Cited by 44 publications

(34 citation statements)

References 61 publications

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“…Zheng et al [21] and Jahanbani et al [22] computed degree‐based TIs of Hyaluronic Acid‐Paclitaxel conjugates' molecular structure in cancer treatment. Ali et al calculated degree‐based TIs and polynomials of hyaluronic acid‐curcumin conjugates [23]. Wang computed TIs of hyaluronic acid [24].…”

Section: Introductionmentioning

confidence: 99%

Topological indices and QSPR modeling of some novel drugs used in the cancer treatment

Havare

2021

Int J of Quantum Chemistry

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Cancer is a deadly disease. There is no drug yet for the treatment of some types of cancer. New drug trials are being conducted to treat this disease. One of them is HDAC‐based multi‐target drugs. Topological indices (TIs) are the numerical descriptors of a molecular structure obtained by the molecular graph. TIs can be used in the structure–property relationship (QSPR) and structure–activity relationship studies to provide information about the physicochemical properties and biological properties of molecules. In this paper, vorinostat, tucidinostat, triciferol, and CUDC‐101 and CUDC‐907, which are seen as an important light in cancer treatment, are studied. M‐polynomials based on degree and NM‐polynomials based on the sum of degrees of neighboring vertices for chemical graphs of these drugs are calculated. By using these polynomials, many TIs that depend on the degree and the sum of neighboring degrees are obtained. Moreover, The QSPR models are designed using these TIs to estimate some physicochemical properties of these drugs. The QSPR studies are obtained using the curvilinear regression method.

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Section: Introductionmentioning

confidence: 99%

Topological indices and QSPR modeling of some novel drugs used in the cancer treatment

Havare

2021

Int J of Quantum Chemistry

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“…Numerous such descriptors have been considered in theoretical chemistry and have found some applications, especially in QSPR/QSAR/QSTR research. [9][10][11][12][13][14][15][16][17][18][19][20][21][22]…”

Section: Introductionmentioning

confidence: 99%

Different Versions of Atom-Bond Connectivity Indices of Some Molecular Structures: Applied for the Treatment and Prevention of COVID-19

Chaluvaraju

Shaikh

2021

Polycyclic Aromatic Compounds

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In theoretical chemical sciences, the different versions of the Atom-Bond Connectivity (ABC) indices are used in the statistical analysis of drug molecular structures which are helpful for chemical and medical scientists to find out the chemical and biological characteristics of drugs. In this article, we compute and analyze the different versions of the ABC indices of some significant molecular structures of drugs which are applied to test the medicinal and pharmaceutical characteristics, such as calculated 50% inhibitory concentration IC 50 values and Half maximal effective concentration values for the Treatment and Prevention of COVID-19.

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“…Owing to enormous pharmaceutical interests of HAcurcumin conjugates, very recently, Ali et al [60] investigated many degrees based topological indices and polynomial of HA-curcumin conjugates using the general inverse sum indeg index ISI (α,β) .…”

Section: Introductionmentioning

confidence: 99%

“…[14] β + n[54] α[15] β + n[60] α[16] β + 5n[49] α[14] β + 4n[56] α [15] β + 4n[70] α [17] β +(4n − 1)[64] α [16] β + 3n[80] α [18] β + 3n[90] α [19] β + n[99] α 20 β + 2n[110] α [21] β . + 6n[12] α [7] β + 4n[18] α [9] β + 5n[21] α [10] β + n[24] α [11] β + 6n[16] α [8] β + 6n[20] α [9] β + 2n[24] α [10] β + 2n[28] α [11] β +[32] α [12] β + 2n[36] α [13] β + 2n[40] α [14] β +[25] α [10] β + n[30] α [11] β +(6n + 2)[35] α [12] β + n[40] α [13] β + 4n[36] α [12] β +(9n − 2)[42] α [13] β +(10n − 2)[48] α [14] β + n[54] α [15] β + n[60] α [16] β + 5n[49] α [14] β + 4n[56] α [15] β + 4n[70] α [17] β +(4n − 1)[64] α [16] β + 3n[80] α [18] β + 3n[90] α [19] β + n[99] α [20] β + 2n[110] α [21] β .For α � − (1/2) and β � 0, equation(56) gives the ve-degree Randić index, i.e.,…”

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confidence: 99%

On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR

Kirmani

Ali

Azam

et al. 2021

Journal of Chemistry

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The design of the quantitative structure-property/activity relationships for drug-related compounds using theoretical methods relies on appropriate molecular structure representations. The molecular structure of a compound comprises all the information required to determine its chemical, biological, and physical properties. These properties can be assessed by employing a graph theoretical descriptor tool widely known as topological indices. Generalization of descriptors may reduce not only the number of molecular graph-based descriptors but also improve existing results and provide a better correlation to several molecular properties. Recently introduced ve-degree and ev-degree topological indices have been successfully employed for development of models for the prediction of various biological activities/properties. In this article, we propose the general ve-inverse sum indeg index ISI α , β ve G and general ve-Zagreb index M α ve G of graph G and compute ISI α , β ve G , M α ve G , and M α ev G (general ev-degree index) of hyaluronic acid-curcumin/paclitaxel conjugates, renowned for its potential anti-inflammatory, antioxidant, and anticancer properties, by using molecular structure analysis and edge partitioning technique. Several ve-degree- and ev-degree-based topological indices are obtained as a special case of ISI α , β ve G , M α ve G , and M α ev G . Furthermore, QSPR analysis of ISI α , β ve G , M α ve G , and M α ev G for particular values of α and β is performed, which reveals their predicting power. These results allow researchers to better understand the physicochemical properties and pharmacological characteristics of these conjugates.

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Degree-based topological indices and polynomials of hyaluronic acid-curcumin conjugates

Cited by 44 publications

References 61 publications

Topological indices and QSPR modeling of some novel drugs used in the cancer treatment

Topological indices and QSPR modeling of some novel drugs used in the cancer treatment

Different Versions of Atom-Bond Connectivity Indices of Some Molecular Structures: Applied for the Treatment and Prevention of COVID-19

On Ve-Degree and Ev-Degree Topological Properties of Hyaluronic Acid‐Anticancer Drug Conjugates with QSPR

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