Molecular structural modeling and physical characteristics of anti-breast cancer drugs via some novel topological descriptors and regression models

Meharban, Summeira; Ullah, Asad; Zaman, Shahid; Hamraz, Anila; Razaq, Abdul

doi:10.1016/j.crstbi.2024.100134

Cited by 17 publications

(2 citation statements)

References 57 publications

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“…Hence, various molecular structure descriptors are analyzed using a standard procedure based on the properties that must be included in a molecular structure descriptor. These descriptors can predict a variety of physico-chemical properties [47][48][49][50][51][52][53] and are also employed in QSPR and QSAR studies [54,55]. For detailed information and findings on the molecular descriptors of zinc-based MOFs, one can consult refs.…”

Section: Introductionmentioning

confidence: 99%

Connection based novel AL topological descriptors and structural property of the zinc oxide metal organic frameworks

Ullah,

Jamal,

Zaman

et al. 2024

Phys. Scr.

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Metal organic frameworks (MOFs) play a vital role in a variety of processes such as heterogeneous catalysis, heterogeneous gas purification and division, biocompatibility, toxicity, and biomedical applications. The Zinc-based MOFs, particularly, have gained prominence in the biomedical industry for applications such as drug delivery, biosensing, and cancer imaging, which has attracted the interest of researchers from around the world. Given the significant influence of molecular structure on the properties of MOFs, it is imperative to model and characterize this structure comprehensively to deepen our understanding and explore avenues for property enhancement. Topological indices are numerical parameters derived from the graph representation of molecules that quantify specific structural features. These indices provide insights into the connectivity and arrangement of atoms or nodes within the structure, offering information about its chemical, physical, or biological properties. In this study, the Zinc Oxide network structures are topologically modeled via connection numbers, and some novel topological descriptors viz. 〖AL〗_1, 〖AL〗_2, 〖AL〗_3, 〖AL〗_4, 〖AL〗_5, 〖AL〗_6, 〖AL〗_7 and〖 AL〗_8 are computed by deriving mathematical closed form expressions for them. Based on the numerical results, a comparative analysis of the computed topological descriptors is also performed. The prediction potential and chemical applicability of these indices are investigated using the benchmark dataset of Octane Isomers and corresponding experimental values, correlating experimental and computed values through regression models.

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Section: Introductionmentioning

confidence: 99%

Connection based novel AL topological descriptors and structural property of the zinc oxide metal organic frameworks

Ullah,

Jamal,

Zaman

et al. 2024

Phys. Scr.

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“…These descriptors are distance, degree and eccentricity based, which help in understanding different networks such as biological, social networks and circuits in physics, and improve electrical circuits, identify critical components, study electrical flow and voltage distribution [7][8][9][10]. In chemistry, topological indices are useful in analysis of chemical reactions and enabling to predict molecular properties [11][12][13][14][15][16][17][18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Resistance distance and sharp bounds of two-mode electrical networks

Ullah,

Salman,

Zaman

2024

Phys. Scr.

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Electrical networks are ubiquitous in our daily lives, ranging from small integrated circuits to large-scale power systems. These networks can be easily represented as graphs, where edges represent connections and vertices represent electric nodes. The concept of resistance distance originates from electrical networks, with this term used because of its physical interpretation, where every edge in a graph G is assumed to have a unit resistor. The applications of resistance distance extend to various fields such as electrical engineering, physics, and computer science. It is particularly useful in investigating the flow of electrical current in a network and determining the shortest path between two vertices. In this work, we have investigated seven different resistance distance-based indices of bipartite networks and derived general formulae for them; the sharp bounds with respect to these resistance distance indices are also identified. Additionally, we introduced a novel resistance distance topological index, the Multiplicative Eccentric Resistance Harary Index, and derived general formula for it. The sharp bounds with respect to this newly introduced index are also identified for bipartite networks.

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Degree-based topological insights and graph entropies of Kagome lattice covalent organic frameworks

Arockiaraj,

Jency,

Shalini

et al. 2024

Chem. Pap.

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Molecular structural modeling and physical characteristics of anti-breast cancer drugs via some novel topological descriptors and regression models

Cited by 17 publications

References 57 publications

Connection based novel AL topological descriptors and structural property of the zinc oxide metal organic frameworks

Connection based novel AL topological descriptors and structural property of the zinc oxide metal organic frameworks

Resistance distance and sharp bounds of two-mode electrical networks

Degree-based topological insights and graph entropies of Kagome lattice covalent organic frameworks

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