scholarly journals On topological descriptors of ceria oxide and their applications

2021 ◽  
Vol 44 (1) ◽  
pp. 103-116
Author(s):  
Muhammad Kamran Siddiqui ◽  
Yu-Ming Chu ◽  
Muhammad Nasir ◽  
Muhammad Faisal Nadeem ◽  
Muhammad Farhan Hanif
Keyword(s):  
Molecular Structure ◽  
Physicochemical Properties ◽  
Topological Descriptors ◽  
Quantitative Structure ◽  
Topological Descriptor ◽  
Vertex Set ◽  
Ceria Oxide

Abstract A topological descriptor is a mathematical illustration of a molecular construction that relates particular physicochemical properties of primary molecular structure as well its mathematical depiction. Topological co-indices are usually applied for quantitative structure actions relationships (QSAR) and quantitative structures property relationships (QSPR). Topological co-indices are topological descriptors which are considered the noncontiguous vertex set. We study the accompanying some renowned topological co-indices: first and second Zagreb co-indices, first and second multiplicative Zagreb co-indices and the F-coindex, and some other degree-based indices of the co-indices of ceria oxide.

Computing and Analysis of Topological Co-Indices for Metal-Organic Compound

2021 ◽  
Vol 18 ◽  
Author(s):  
Dongming Zhao ◽  
Mehwish Hussain Muhammad ◽  
Muhammad Kamran Siddiqui ◽  
Muhammad Nasir ◽  
Muhammad Faisal Nadeem ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Organic Compound ◽  
Physicochemical Properties ◽  
Quantitative Structure ◽  
Atomic Structures ◽  
Topological Descriptor ◽  
Vertex Set ◽  
Metal Organic

: A topological descriptor is a mathematical illustration of a molecular construction that relates particular physicochemical properties of primary molecular structure as well its mathematical depiction. Topological co-indices are usually applied for quantitative structure actions relationships (QSAR) and quantitative structures property relationships (QSPR). Topological co-indices are topological descriptor which considered the noncontiguous vertex set. At this point, we study the accompanying some renowned topological co-indices: the 1st and 2nd Zagreb co-indices, the 1st and 2nd multiplicative Zagreb co-indices and the F-coindex. By applying structure basics examinations and deductions, we discuss the earlier stated co-indices of few synthetic atomic structures that frequently comes in clinical, synthetic, and material designing.

scholarly journals On detour index of cycloparaphenylene and polyphenylene molecular structures

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Prabhu ◽  
Y. Sherlin Nisha ◽  
M. Arulperumjothi ◽  
D. Sagaya Rani Jeba ◽  
V. Manimozhi
Keyword(s):  
Atomic System ◽  
Molecular Structures ◽  
Topological Descriptors ◽  
Covalent Bonds ◽  
Atomic Structures ◽  
Topological Descriptor ◽  
Structure Activity ◽  
Mathematical Correlation ◽  
Benzene Rings ◽  
Unique Method

AbstractCycloparaphenylene is a particle that comprises a few benzene rings associated with covalent bonds in the para positions to frame a ring-like structure. Similarly, poly (para-phenylenes) are macromolecules that include benzenoid compounds straightforwardly joined to each other by C–C bonds. Because of their remarkable architectural highlights, these structures have fascinated attention from numerous vantage focuses. Descriptors are among the most fundamental segments of prescient quantitative structure-activity and property relationship (QSAR/QSPR) demonstrating examination. They encode chemical data of particles as quantitative numbers, which are utilized to create a mathematical correlation. The nature of a predictive model relies upon great demonstrating insights, yet additionally on the extraction of compound highlights. To a great extent, Molecular topology has exhibited its adequacy in portraying sub-atomic structures and anticipating their properties. It follows a two-dimensional methodology, just thinking about the interior plan, including molecules. Explicit subsets speak the design of every atom of topological descriptors. When all around picked, these descriptors give a unique method of describing an atomic system that can represent the most significant highlights of the molecular structure. Detour index is one such topological descriptor with much application in chemistry, especially in QSAR/QSPR studies. This article presents an exact analytical expression for the detour index of cycloparaphenylene and poly (para-phenylene).

On eccentricity-based topological descriptors of water-soluble dendrimers

2018 ◽  
Vol 74 (1-2) ◽  
pp. 25-33 ◽  
Author(s):  
Zahid Iqbal ◽  
Muhammad Ishaq ◽  
Adnan Aslam ◽  
Wei Gao
Keyword(s):  
Molecular Structure ◽  
Chemical Properties ◽  
Topological Indices ◽  
Water Soluble ◽  
Connectivity Index ◽  
Topological Descriptors ◽  
Physical And Chemical Properties ◽  
Eccentric Connectivity Index ◽  
Physical And Chemical ◽  
And Chemical Properties

AbstractPrevious studies show that certain physical and chemical properties of chemical compounds are closely related with their molecular structure. As a theoretical basis, it provides a new way of thinking by analyzing the molecular structure of the compounds to understand their physical and chemical properties. The molecular topological indices are numerical invariants of a molecular graph and are useful to predict their bioactivity. Among these topological indices, the eccentric-connectivity index has a prominent place, because of its high degree of predictability of pharmaceutical properties. In this article, we compute the closed formulae of eccentric-connectivity–based indices and its corresponding polynomial for water-soluble perylenediimides-cored polyglycerol dendrimers. Furthermore, the edge version of eccentric-connectivity index for a new class of dendrimers is determined. The conclusions we obtained in this article illustrate the promising application prospects in the field of bioinformatics and nanomaterial engineering.

scholarly journals Modeling the Antileukemia Activity of Ellipticine-Related Compounds: QSAR and Molecular Docking Study

Molecules ◽  
2019 ◽  
Vol 25 (1) ◽  
pp. 24 ◽  
Author(s):  
Edgar Márquez ◽  
José R. Mora ◽  
Virginia Flores-Morales ◽  
Daniel Insuasty ◽  
Luis Calle
Keyword(s):  
Molecular Structure ◽  
Binding Free Energy ◽  
Docking Study ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Structure ◽  
Molecular Docking Study ◽  
Modeling Simulation ◽  
Structure Activity ◽  
Related Compounds ◽  
Cancer Activity

The antileukemia cancer activity of organic compounds analogous to ellipticine representes a critical endpoint in the understanding of this dramatic disease. A molecular modeling simulation on a dataset of 23 compounds, all of which comply with Lipinski’s rules and have a structure analogous to ellipticine, was performed using the quantitative structure activity relationship (QSAR) technique, followed by a detailed docking study on three different proteins significantly involved in this disease (PDB IDs: SYK, PI3K and BTK). As a result, a model with only four descriptors (HOMO, softness, AC1RABAMBID, and TS1KFABMID) was found to be robust enough for prediction of the antileukemia activity of the compounds studied in this work, with an R2 of 0.899 and Q2 of 0.730. A favorable interaction between the compounds and their target proteins was found in all cases; in particular, compounds 9 and 22 showed high activity and binding free energy values of around −10 kcal/mol. Theses compounds were evaluated in detail based on their molecular structure, and some modifications are suggested herein to enhance their biological activity. In particular, compounds 22_1, 22_2, 9_1, and 9_2 are indicated as possible new, potent ellipticine derivatives to be synthesized and biologically tested.

Comparison of chemical and thermal regeneration of aromatic compounds on exhausted activated carbon

1997 ◽  
Vol 35 (7) ◽  
pp. 279-285 ◽  
Author(s):  
P. C. Chiang ◽  
E. E. Chang ◽  
J. S. Wu
Keyword(s):  
Molecular Structure ◽  
Activated Carbon ◽  
Physicochemical Properties ◽  
Adsorption Capacity ◽  
Aromatic Compounds ◽  
Thermal Regeneration ◽  
Desorption Efficiency ◽  
Chemical Regeneration

In this investigation, nine typical compounds, i.e., phenol, 2-aminophenol, aniline, 2-chlorophenol, chlorobenzene, β-naphthol, naphthalene, α-naphthylamine and α-chloronaphthalene were introduced to evaluate the effects of the molecular structure and physicochemical properties of these selected adsorbates on the adsorption capacity and desorption efficiency of the activated carbon. Both the thermal and chemical regeneration methods were employed to compare the regeneration efficiencies among these adsorbates and adsorbent.

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