scholarly journals ON CERTAIN TOPOLOGICAL INDICES OF BENZENOID COMPOUNDS

2017 ◽  
Vol 13 (8) ◽  
pp. 6406-6412 ◽  
Author(s):  
S. Prabhu ◽  
M. Arulperumjothi
Keyword(s):  
Drug Design ◽  
Molecular Graph ◽  
Topological Indices ◽  
Rational Drug Design ◽  
Quantitative Structure ◽  
Structure Property ◽  
Molecular Graphics ◽  
Structural Graph ◽  
Rational Drug ◽  
Quantitative Structure Property Relationships

Drug discovery is mainly the result of chance discovery and massive screening of large corporate libraries of synthesized or naturally-occurring compounds. Computer aided drug design is an approach to rational drug design made possible by the recent advances in computational chemistry in various fields of chemistry, such as molecular graphics, molecular mechanics, quantum chemistry, molecular dynamics, library searching, prediction of physical, chemical, and biological properties.  The structure of a chemical compound can be represented by a graph whose vertex and edge specify the atom and bonds respectively. Topological indices are designed basically by transforming a molecular graph into a number. A topological index is a numeric quantity of a molecule that is mathematically derived from the structural graph of a molecule. In this paper we compute certain topological indices of pyrene molecular graph. The topological indices are used in quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) studies. 

scholarly journals Topological indices of rhombus type silicate and oxide networks

2017 ◽  
Vol 95 (2) ◽  
pp. 134-143 ◽  
Author(s):  
M. Javaid ◽  
Masood Ur Rehman ◽  
Jinde Cao
Keyword(s):  
Molecular Graph ◽  
Chemical Compounds ◽  
Quantitative Structure Activity Relationship ◽  
Topological Indices ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Activity ◽  
Structure Property Relationship ◽  
Cartesian Coordinate ◽  
Atom Bond

For a molecular graph, a numeric quantity that characterizes the whole structure of a graph is called a topological index. In the studies of quantitative structure – activity relationship (QSAR) and quantitative structure – property relationship (QSPR), topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we compute general Randić, first general Zagreb, generalized Zagreb, multiplicative Zagreb, atom-bond connectivity (ABC), and geometric arithmetic (GA) indices for the rhombus silicate and rhombus oxide networks. In addition, we also compute the latest developed topological indices such as the fourth version of ABC (ABC4), the fifth version of GA (GA5), augmented Zagreb, and Sanskruti indices for the foresaid networks. At the end, a comparison between all the indices is included, and the result is shown with the help of a Cartesian coordinate system.

scholarly journals Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid

Complexity ◽  
2021 ◽  
Vol 2021 ◽  
pp. 1-16
Author(s):  
Yi-Xia Li ◽  
Abdul Rauf ◽  
Muhammad Naeem ◽  
Muhammad Ahsan Binyamin ◽  
Adnan Aslam
Keyword(s):  
Graphical Representation ◽  
Structural Features ◽  
Topological Indices ◽  
Quantitative Structure ◽  
Structure Property ◽  
Hexagonal Chain ◽  
Structure Property Relationships ◽  
Quantitative Measurements ◽  
Qsar Modelling ◽  
Quantitative Structure Property Relationships

Topological indices are quantitative measurements that describe a molecule’s topology and are quantified from the molecule’s graphical representation. The significance of topological indices is linked to their use in QSPR/QSAR modelling as descriptors. Mathematical associations between a particular molecular or biological activity and one or several biochemical and/or molecular structural features are QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships). In this paper, we give explicit expressions of two recently defined novel ev-degree- and ve-degree-based topological indices of two classes of benzenoid, namely, linear hexagonal chain and hammer-like benzenoid.

On Certain Topological Indices of Three-Layered Single-Walled Titania Nanosheets

2020 ◽  
Vol 23 ◽  
Author(s):  
Micheal Arockiaraj ◽  
Jia-Bao Liu ◽  
M. Arulperumjothi ◽  
S. Prabhu
Keyword(s):  
Materials Science ◽  
Molecular Graph ◽  
Quantitative Structure Activity Relationship ◽  
Topological Indices ◽  
Quantitative Structure ◽  
Structure Property ◽  
Mathematical Properties ◽  
Chemical Graph Theory ◽  
Research Article ◽  
Cut Method

Aim and Objective: Nanostructures are objects whose sizes are between microscopic and molecular. The most significant of these new elements are carbon nanotubes. These elements have extraordinary microelectronic properties and many other exclusive physiognomies. Recently, researchers have given the attention to the mathematical properties of these materials. The aim and objective of this research article is to investigate the most important molecular descriptors namely Wiener, edge-Wiener, vertex-edge-Wiener, vertex-Szeged, edge-Szeged, edge-vertex-Szeged, total-Szeged, PI, Schultz, Gutman, Mostar, edge-Mostar, and total-Mostar indices of three-layered single-walled titania nanosheets. By computing these topological indices, materials science researchers can have a better understanding of structural and physical properties of titania nanosheets, and thereby more easily synthesizing new variants of titania nanosheets with more amenable physicochemical properties. Methods: The cut method turned out to be extremely handy when dealing with distance-based graph invariants which are in turn among the central concepts of chemical graph theory. In this method, we use the Djokovic ́-Winkler relation to find the suitable edge cuts to leave the graph into exactly two components. Based on the graph theoretical measures of the components, we obtain the desired topological indices by mathematical computations. Results: In this paper, distance-based indices for three-layered single-walled titania nanosheets were investigated and given the exact expressions for various dimensions of three-layered single-walled titania nanosheets. These indices may be useful in synthesizing new variants of titania nanosheets and the computed topological indices play an important role in studies of Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR). Conclusion: In this paper, we have obtained the closed expressions of several distance-based topological indices of three-layered single-walled titania nanosheet TNS_3 [m,n] molecular graph for the cases m≥ n and m < n. The graphical validations for the computed indices are done and we observe that the Wiener types, Schultz and Gutman indices perform in a similar way whereas PI and Mostar type indices perform in the same way.

scholarly journals Computer Aided Drug Designing

2017 ◽  
Vol 6 (1) ◽  
pp. 1433
Author(s):  
Vijay Kumar Sehgal ◽  
Supratik Das ◽  
Anand Vardhan
Keyword(s):  
Drug Design ◽  
Medical Science ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Based Drug Design ◽  
Safety Issues ◽  
Computer Aided ◽  
Drug Designing ◽  
Quantitative Structure Property Relationships

Designing of drugs and their development are a time and resource consuming process. There is an increasing effort to introduce the role of computational approach to chemical and biological space in order to organise the design and development of drugs and their optimisation. The role of Computer Aided Drug Designing (CADD) are nowadays expressed in Nanotechnology, Molecular biology, Biochemistry etc. It is a diverse discipline where various forms of applied and basic researches are interlinked with each other. Computer aided or in Silico drug designing is required to detect hits and leads. Optimise/ alter the absorption, distribution, metabolism, excretion and toxicity profile and prevent safety issues. Some commonly used computational approaches include ligand-based drug design, structure-based drug design, and quantitative structure-activity and quantitative structure-property relationships. In today's world, due to an avid interest of regulatory agencies and, even pharmaceutical companies in advancing drug discovery and development process by computational means, it is expected that its power will grow as technology continues to evolve. The main purpose of this review article is to give a brief glimpse about the role Computer Aided Drug Design has played in modern medical science and the scope it carries in the near future, in the service of designing newer drugs along with lesser expenditure of time and money.

scholarly journals Irregularity Indices of Dendrimer Structures Used as Molecular Disrupter in QSAR Study

2019 ◽  
Vol 2019 ◽  
pp. 1-21
Author(s):  
Zhihua Chen ◽  
Abaid ur Rehman Virk ◽  
Mustafa Habib ◽  
Tariq Javed Zia ◽  
Imran Ahmed ◽  
...  
Keyword(s):  
Logical Reasoning ◽  
Topological Indices ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qsar Study ◽  
Structure Property Relationships ◽  
Boiling Points ◽  
Hydrophobic Substances ◽  
Quantitative Structure Property Relationships ◽  
Polymeric Structures

Dendrimers are rising polymeric structures known for their flexibility in medication conveyance and high usefulness, whose properties are same biomolecules. These nanostructured macromolecules have shown potential capacities in capturing as well as conjugating the high subatomic weight hydrophilic/hydrophobic substances by host-visitor collaborations and covalent holding (prodrug approach) individually. In quantitative structure-property relationships (QSPR), topological indices are utilized to gather properties of dendrimers. Topological indices catch symmetry of dendrimer structures and give it a logical reasoning to predict properties, for instance, viscosity, boiling points, the radius of gyrations, etc. In this report, we intend to examine dendrimers through irregularity indices that are valuable in QSPR studies. We studied sixteen irregularity indices if diverse dendrimer structures.

scholarly journals On Degree Based Topological Indices of TiO2 Crystal via M-Polynomial

2022 ◽  
Vol 19 (2) ◽  
pp. 2022
Author(s):  
Tapan Kumar Baishya ◽  
Bijit Bora ◽  
Pawan Chetri ◽  
Upashana Gogoi
Keyword(s):  
Molecular Graph ◽  
Quantitative Structure Activity Relationship ◽  
Topological Indices ◽  
Three Dimensions ◽  
Topological Descriptors ◽  
Quantitative Structure ◽  
Structure Property ◽  
Physiochemical Properties ◽  
3 Dimensional ◽  
Structure Property Relationship

Topological indices (TI) (descriptors) of a molecular graph are very much useful to study various physiochemical properties. It is also used to develop the quantitative structure-activity relationship (QSAR), quantitative structure-property relationship (QSPR) of the corresponding chemical compound. Various techniques have been developed to calculate the TI of a graph. Recently a technique of calculating degree-based TI from M-polynomial has been introduced. We have evaluated various topological descriptors for 3-dimensional TiO2 crystals using M-polynomial. These descriptors are constructed such that it contains 3 variables (m, n and t) each corresponding to a particular direction. These 3 variables facilitate us to deeply understand the growth of TiO2 in 1 dimension (1D), 2 dimensions (2D), and 3 dimensions (3D) respectively. HIGHLIGHTS Calculated degree based Topological indices of a 3D crystal from M-polynomial A relation among various Topological indices is established geometrically Variations of Topological Indices along three dimensions (directions) are shown geometrically Harmonic index approximates the degree variation of oxygen atom

Ligand-based design of anticancer MMP2 inhibitors: a review

2021 ◽  
Author(s):  
Saptarshi Sanyal ◽  
Sk Abdul Amin ◽  
Nilanjan Adhikari ◽  
Tarun Jha
Keyword(s):  
Clinical Trials ◽  
Drug Design ◽  
Quantitative Structure Activity Relationship ◽  
Rational Drug Design ◽  
Quantitative Structure ◽  
Matrix Metalloproteinase Inhibitors ◽  
Structure Activity ◽  
Rational Drug ◽  
Metalloproteinase Inhibitors ◽  
Computer Aided

MMP2, a Zn2+-dependent metalloproteinase, is related to cancer and angiogenesis. Inhibition of this enzyme might result in a potential antimetastatic drug to leverage the anticancer drug armory. In silico or computer-aided ligand-based drug design is a method of rational drug design that takes multiple chemometrics (i.e., multi-quantitative structure–activity relationship methods) into account for virtually selecting or developing a series of probable selective MMP2 inhibitors. Though existing matrix metalloproteinase inhibitors have shown plausible pan-matrix metalloproteinases (MMP) activity, they have resulted in various adverse effects leading to their being rescinded in later phases of clinical trials. Therefore a review of the ligand-based designing methods of MMP2 inhibitors would result in an explicit route map toward successfully designing and synthesizing novel and selective MMP2 inhibitors.

scholarly journals On Topological Descriptors of Certain Metal-Organic Frameworks

2020 ◽  
Vol 2020 ◽  
pp. 1-12
Author(s):  
Peng Xu ◽  
Mehran Azeem ◽  
Muhammad Mubashir Izhar ◽  
Syed Mazhar Shah ◽  
Muhammad Ahsan Binyamin ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Topological Indices ◽  
Butylated Hydroxytoluene ◽  
Topological Descriptors ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qsar Modeling ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Metal Organic

Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. In this paper, we give explicit expressions of some degree-based topological indices of two classes of metal-organic frameworks (MOFs), namely, butylated hydroxytoluene- (BHT-) based metal-organic ( M = Co , Fe, Mn, Cr) (MBHT) frameworks and M 1 TPyP − M 2 (TPyP =  5,10,15,20 -tetrakis(4-pyridyl)porphyrin and M 1 , M 2  = Fe and Co) MOFs.

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