Analytical discussion on Sugammadex molecules by means of graph invariants

• Published in: Journal of applied mathematics & computing Vol. 68; no. 6; pp. 4507 - 4536
• Main Authors: Ghorbani, Modjtaba, Hakimi-Nezhaad, Mardjan
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 2022; Springer Nature B.V
• Subjects: Applied mathematics; Chemists; Computational Mathematics and Numerical Analysis; Mathematical analysis; Mathematical and Computational Engineering; Mathematics; Mathematics and Statistics; Mathematics of Computing; Molecular structure; Original Research; Theory of Computation; Topology; Zagreb index; Variable Zagreb; 92E10; Randic index; Wiener polarity; Eccentric connectivity index; Atom bond connectivity index; Geometric-Arithmetic index; 05C09; Sugammadex; Topological indices
• ISSN: 1598-5865; 1865-2085
• DOI: 10.1007/s12190-021-01600-2

The activity of a molecule is related to its structure, and thus any mathematical or topological technique that can specify the underlying topological building of a molecule is important and useful. Recently, mathematical techniques have been used to characterize their structures, topologically, to find statistical correlations between their structures and drug activity. Among them, topological indices and their developments have absorbed significant consideration from both mathematical and medicinal chemists. Sugammadex is a relaxant binding agent that can be sought after the management of the aminosterioid non-depolarizing neuromuscular-blocking factors. The role of topological indices in drug development research is updated. A series of definitions in the fields of topological indices and drug discovery technologies are introduced. The aim of this paper is to investigate several well-known topological descriptors for Sugammadex.