Using Topological Indices to Predict Anti-Alzheimer and Anti-Parasitic GSK-3 Inhibitors by Multi-Target QSAR in Silico Screening

Abstract

Plasmodium falciparum, Leishmania, Trypanosomes, are the causers of diseases such as malaria, leishmaniasis and African trypanosomiasis that nowadays are the most serious parasitic health problems worldwide. The great number of deaths and the few drugs available against these parasites, make necessary the search for new drugs. Some of these antiparasitic drugs also are GSK-3 inhibitors. GSKI-3 are candidates to develop drugs for the treatment of Alzheimer’s disease. In this work topological descriptors for a large series of 3,370 active/non-active compounds were initially calculated with the ModesLab software. Linear Discriminant Analysis was used to fit the classification function and it predicts heterogeneous series of compounds like paullones, indirubins, meridians, etc. This study thus provided a general evaluation of these types of molecules.

On Topological Indices of Certain Families of Nanostar Dendrimers

“…For more details about how to use the topological indices in predicating the bioactivity of chemical compounds, we refer the readers to consult [1,2]. For further details of the utilization of the topological indices and better understanding of the topic of research, the readers are hereby referred to the [3][4][5] for references on polymers.…”

On topological indices of carbon nanocones and nanotori

“…[4][5][6] Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. In other words, by specifies the vertices, edges, and degree vertices graph of the molecular structure, it certain the properties of the chemistry of this structure using mathematical methods.…”

“…[4][5][6] Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. In this article, we compute the redefined first Zagreb index, redefined second Zagreb index, redefined third Zagreb index, augmented Zagreb index of graphs carbon nanocones CNC k [n], and nanotori [C 4 C 6 C 8 (p,q)].…”

“…The theory of chemical graphs is a branch of mathematical chemistry, in fact, graph theory is connectivity between chemistry and mathematics, and solves many of the difficult problems of mathematical chemistry using graph theory, for more details you can see References [1-3] The topologic index is known as a connection index, in fact, the topology index describes the chemical composition based on the molecular structure. [4][5][6] Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure.…”

Computing Banhatti Indices of Hexagonal, Honeycomb and Derived Networks

“…The first use of a topological index was made by the chemist Harold Wiener in 1947 [10]. In recent years many researchers have worked on computing topological indices [11][12][13][14][15][16][17][18][19]. Bharati, R. et al have calculated the Zagreb, Randić, and ABC index of silicate, honeycomb and hexagonal networks [20].…”