Valency-Based Topological Descriptors and Structural Property of the Generalized Sierpiński Networks
TL;DR: In this article, the average degree of the generalized Sierpinski networks was determined by taking into account the other structural properties of the Siersinski networks, and the explicit expressions of some well-known valency-based topological indices were investigated.
Abstract: A molecular network can be characterized by several different ways, like a matrix, a polynomial, a drawing or a topological descriptor. A topological descriptor is a numeric quantity associated with a network or a graph that characterizes its whole structural properties. Analyzing and determining the topological indices and structural properties of a network or a graph have been a worthy studied topic in the field of chemistry, networks analysis, etc. In this paper, we consider several types of the generalized Sierpinski networks and investigate the explicit expressions of some well-known valency-based topological indices. Taking into account the other structural property of the generalized Sierpinski networks, the average degree is determined.
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TL;DR: The results indicated the efficiency of metaheuristic science for dealing with the non-linear analysis of the SSS and influential soil parameters and the proposed SSA-MLP can function as a reliable substitute for traditional approaches in prediction of theSSS.
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TL;DR: In this article, the molecular mechanism for the binding sites and driving forces of renin with chikusetsusaponin IV and momordin IIc by means of molecular docking and free energy calculation based on the crystal structure was analyzed.
Abstract: The paper dealt with the molecular mechanism for the binding sites and driving forces of renin with chikusetsusaponin IV and momordin IIc by means of molecular docking and free energy calculation based on the crystal structure. The result showed that renin and the saponins fit well. As shown by LigPlot + software analyzing the hydrogen bonding and hydrophobic effect between renin and the saponins, the amino acid residues such as Ser230, Tyr85, and Tyr201 form the hydrogen bonds, with S3sp, S3, and S2′ being the active pockets. In addition, there are relatively strong hydrophobic interactions of renin with saponins in S3sp, S3, S2, S1, S1′, and S2′, with Gly228, Val36, Ala229, Gln19, Met303, Gln135, Ser41, Ile137, Asp38, Arg82, and Tyr83 being the key amino acids. The dynamics reached equilibration after about 1000 ps simulation with average root-mean-square deviations of 0.222 nm and 0.217 nm. The molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) yielded −1.10812 kcal/mol and −39.0587 kcal/mol total binding energy for the two complexes, respectively, which were primarily contributed by electrostatic and van der Waals interaction energies, and the binding was strongly unfavored by polar solvation energy, a further confirmation that momordin IIc has stronger hydrogen bonding and hydrophobic effect in the inhibition of renin than the chikusetsusaponin IV.
32 citations
Cites background from "Valency-Based Topological Descripto..."
.../e calculation was defined in an attempt to obtain the contribution of each energy so as to have a better analysis of the interaction between renin and the saponins [33]....
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TL;DR: In this article, the modified second Zagreb connection index and modified third Zag Croatia connection index on the T-sum (molecular) graphs obtained by the operations of subdivision and product on two graphs.
Abstract: Abstract The quantitative structures activity relationships (QSAR) and quantitative structures property relationships (QSPR) between the chemical compounds are studied with the help of topological indices (TI’s) which are the fixed real numbers directly linked with the molecular graphs. Gutman and Trinajstic (1972) defined the first degree based TI to measure the total π-electrone energy of a molecular graph. Recently, Ali and Trinajstic (2018) restudied the connection based TI’s such as first Zagreb connection index, second Zagreb connection index and modified first Zagreb connection index to find entropy and accentric factor of the octane isomers. In this paper, we study the modified second Zagreb connection index and modified third Zagreb connection index on the T-sum (molecular) graphs obtained by the operations of subdivision and product on two graphs. At the end, as the applications of the obtained results for the modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes are also included. Mainly, a comparision among the Zagreb indices, Zagreb connection indices and modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes is performed with the help of numerical tables, 3D plots and line graphs using the statistical tools.
27 citations
Cites background or methods from "Valency-Based Topological Descripto..."
...…and Information Technology (Borovicanin et al., 2017; Das and Gutman, 2004; Liu et al., 2019a, 2019e, 2019f; Shirinivas et al., 2010; Todeschini and Consonni, 2002), Therefore, degree based TI’s are more studied and well applicabled (Du et al., 2019; Liu et al., 2019b, 2020; Tang et al., 2019)....
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...Deng et al. (2016), Akhter and Imran (2017), Shirdel et al. (2013), and Liu et al. (2019c, 2019d) computed the first Zagreb index (M1(G)), second Zagreb index (M2(G)), third Zagreb index (M3(G)), hyper-Zagreb index (HM(G)) and computed the exact formulas of first general Zagreb index (Mα(G), where…...
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...…that is the combination of three subjects Mathematics, Chemistry and Information Technology (Borovicanin et al., 2017; Das and Gutman, 2004; Liu et al., 2019a, 2019e, 2019f; Shirinivas et al., 2010; Todeschini and Consonni, 2002), Therefore, degree based TI’s are more studied and well…...
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TL;DR: In this article, the authors have computed topological indices based on ev-degree and ve-degree for the two dimensional lattice of three-layered single-walled Titanium Dioxide Nanotubes (SWTNT).
Abstract: The complex network models have been widely used to understand mathematical characteristics of Titanium Dioxide Nanotube. Titanium Dioxide Nanotube is a well-known semiconductor and has several industrial and scientific applications. A nanostructure belong to a significant and an extensively investigated compounds in chemical science. It has been derived through engineering mechanism at the molecular scale. The most significant of these new materials are single-walled Titanium Dioxide Nanotube (SWTNT). They have remarkable electronic properties and many other unique characteristics. To compute and study topological indices of nanostructures is a respected problem in nanotechnology. Quantitative structure-property and structure-activity relationships of the single-walled Titanium Dioxide Nanotube (SWTNT) compounds necessitate expressions for the molecular topological features of these compounds. Topological indices are vital devices for investigating chemical compounds to comprehend the fundamental topology of chemical structures. Ev-degree and ve-degree based topological indices are two novel degrees based indices as of late defined in graph theory. Ev-degree and ve-degree based topological indices have been defined as corresponding to their relating partners. In this paper, we have computed topological indices based on ev-degree and ve-degree for the two dimensional lattice of three-layered single-walled Titanium Dioxide Nanotube (SWTNT). Titanium nanotube is a well-known semiconductor and has several industrial and scientific applications. A nanostructure belong to a significant and an extensively investigated compounds in chemical science. It has been derived through engineering mechanism at the molecular scale. Quantitative structure-property and structure-activity relationships of the single-walled Titanium nanotubes (SWTNT) compounds necessitate expressions for the molecular topological features of these compounds. Ev-degree and ve-degree based topological indices have been defined as corresponding to their relating partners. In this paper, we have computed topological indices based on ev-degree and ve-degree for the two dimensional lattice of three-layered single-walled Titanium nanotubes (SWTNT).
26 citations
TL;DR: In this article, the topological properties of silicon carbide compounds have been studied and expressions for the molecular topological features of these compounds are given. Topological properties include properties of the topology, properties of properties, properties, and topology properties.
25 citations
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