Computational aspects of two important biochemical networks with respect to some novel molecular descriptors

Ullah, Asad; Bano, Zohra; Zaman, Shahid

doi:10.1080/07391102.2023.2195944

Cited by 31 publications

(15 citation statements)

References 29 publications

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“…12. By using Equation (12) and the above given edge partitions Eₘ,ₙ, we get 3 and 4 and Equations ( 1)-( 12), we have 1. By using Equation (1) and the above given edge partitions Eₘ,ₙ, we get…”

Section: Computation Of Topological Indicesmentioning

confidence: 99%

“…Chemical graph theory has numerous applications in various fields such as experimental sciences, medical research, medication design, and medicine. The geometry of chemical structures can be characterized by a molecular graph [6][7][8][9][10][11][12][13]. Scientific researches in the past have found a considerable correlation between the molecular structure of pharmaceuticals and their characteristics [14][15][16][17][18].…”

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confidence: 99%

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Predictive potential of K‐Banhatti and Zagreb type molecular descriptors in structure–property relationship analysis of some novel drug molecules

Ullah,

Jabeen,

Zaman

et al. 2024

J Chinese Chemical Soc

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Topological indices (TIs) can be used to forecast molecules' biological activity, physicochemical features, and toxicity. The use of topological indices and regression analysis can help us better understand drug behavior and contribute to the development of tailored drugs. This study investigates the predictive potential and efficacy of K‐Banhatti and Zagreb type degree‐based topological indices in quantitative structure–property relationship (QSPR) analysis of a comprehensive set of medications used for diabetes type‐I and type‐II disease. The K‐Banhatti and Zagreb type degree‐based topological indices are computed for 14 anti‐diabetes drug molecules using edge/vertex partitioning techniques. By leveraging these topological indices, QSPR regression models are developed to predict the physicochemical properties of the understudy drugs. The results show that the values of these topological indices are highly correlated with certain physicochemical properties of the anti‐diabetes drugs. Furthermore, the comparative analysis revealed that, for all the considered properties except enthalpy of vaporization, Zagreb type indices outperform K‐Banhatti indices with high predictive ability. Hence, it can be concluded that the Zagreb type indices are the best alternatives to theoretically predict the properties of anti‐diabetes drugs. This theoretical analysis can help chemists in their right choice of the topological indices to theoretically predict the properties of anti‐diabetes drugs without going into laborious experimentation.

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Section: Computation Of Topological Indicesmentioning

confidence: 99%

mentioning

confidence: 99%

Predictive potential of K‐Banhatti and Zagreb type molecular descriptors in structure–property relationship analysis of some novel drug molecules

Ullah,

Jabeen,

Zaman

et al. 2024

J Chinese Chemical Soc

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show abstract

“…Chemical graph theory is a branch of mathematics that employs graph theory to model and characterize the molecular structure mathematically, aiming to enhance understanding of their physical properties [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23]. It has a major influence on the advancement of chemical sciences.…”

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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“…Graph theory is a fundamental branch of mathematics that studies the properties and relationships of graphs, which consist of vertices (nodes) connected by edges [1,2]. Graph theory, pioneered by Leonhard Euler in the 18th century, has emerged as a vital area of study in mathematics and computer science [3][4][5][6]. It provides a framework for understanding and solving problems related to networks, relationships, and structures.…”

Section: Introductionmentioning

confidence: 99%

The number of spanning trees in a k5 chain graph

Kosar,

Zaman,

Ali

et al. 2023

Phys. Scr.

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Spanning trees (ST) have numerous applications in various ﬁelds, including computer science, graph theory, network design, and optimization. ST uses in designing eﬃcient network topologies. In computer networks, a ST ensures that all nodes are connected while avoiding loops and redundant connections. This helps in minimizing network congestion and ensuring reliable communication. In routing protocols the ST’s play a crucial role such as the Spanning Tree Protocol (STP) and Rapid Spanning Tree Protocol (RSTP). These protocols are used to prevent network loops and establish a loop-free topology for eﬃcient packet forwarding.

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Computational aspects of two important biochemical networks with respect to some novel molecular descriptors

Cited by 31 publications

References 29 publications

Predictive potential of K‐Banhatti and Zagreb type molecular descriptors in structure–property relationship analysis of some novel drug molecules

Predictive potential of K‐Banhatti and Zagreb type molecular descriptors in structure–property relationship analysis of some novel drug molecules

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

The number of spanning trees in a k5 chain graph

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