Muhammad Kamran Siddiqui

Forgotten topological index of chemical structure in drugs

A massive of early drug tests implies that there exist strong inner relationships between the bio-medical and pharmacology characteristics of drugs and their molecular structures. The forgotten topological index was defined to be used in the analysis of drug molecular structures, which is quite helpful for pharmaceutical and medical scientists to grasp the biological and chemical characteristics of new drugs. Such tricks are popularly employed in developing countries where enough money is lacked to afford the relevant chemical reagents and equipment. In our article, by means of drug molecular structure analysis and edge dividing technology, we present the forgotten topological index of several widely used chemical structures which often appear in drug molecular graphs.

On Zagreb indices, Zagreb polynomials of some nanostar dendrimers

Dendrimers are highly branched organic macromolecules with successive layers or generations of branch units surrounding a central core (Ashrafi and Mirzargar, 2008 3; Chen et?al., 2014 7; Klajnert and Bryszewska, 2001 26; Yamamoto et?al., 2002 36). These are key molecules in nanotechnology and can be put to good use. Topological indices are numbers associated with molecular graphs for the purpose of allowing quantitative structure-activity/property/toxicity relationships. These topological indices correlate certain physico-chemical properties like boiling point, stability, strain energy etc of chemical compounds. In this paper, we determine hyper-Zagreb index, first multiple Zagreb index, second multiple Zagreb index and Zagreb polynomials for some nanostar dendrimers.

Total edge irregularity strength of generalized prism

Abstract The generalized prism P n m can be defined as the Cartesian product C n □ P m of a cycle on n vertices with a path on m vertices. An edge irregular total k -labeling of a graph G is such a labeling of the vertices and edges with labels 1 , 2 , … , k that the weights of any two different edges are distinct, where the weight of an edge is the sum of the label of the edge itself and the labels of its two end vertices. The minimum k for which the graph G has an edge irregular total k -labeling is called the total edge irregularity strength, tes ( G ) . In this paper we determine the exact value of the total edge irregularity strength of the generalized prism P n m .

Molecular Descriptors of Nanotube, Oxide, Silicate, and Triangulene Networks

A topological index is a real number associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity, or biological activity. The concept of hyper Zagreb index, first multiple Zagreb index, second multiple Zagreb index, and Zagreb polynomials was established in chemical graph theory based on vertex degrees. It is reported that these indices are useful in the study of anti-inflammatory activities of certain chemical networks. In this paper, we study carbon nanotube networks which are motivated by molecular structure of regular hexagonal lattice and also studied interconnection networks which are motivated by molecular structure of a chemical compound . We determine hyper Zagreb index, first multiple Zagreb index, second multiple Zagreb index, and Zagreb polynomials for some important class of carbon nanotube networks, dominating oxide network, dominating silicate network, and regular triangulene oxide network.

Topological Characterization of Carbon Graphite and Crystal Cubic Carbon Structures

Graph theory is used for modeling, designing, analysis and understanding chemical structures or chemical networks and their properties. The molecular graph is a graph consisting of atoms called vertices and the chemical bond between atoms called edges. In this article, we study the chemical graphs of carbon graphite and crystal structure of cubic carbon. Moreover, we compute and give closed formulas of degree based additive topological indices, namely hyper-Zagreb index, first multiple and second multiple Zagreb indices, and first and second Zagreb polynomials.

Kinetic modeling of pyrolysis of three Iranian waste oils in a micro-fluidized bed

ABSTRACT Different approaches have been used to convert the waste materials into a clean syngas or other chemicals such as methanol. Among them, pyrolysis is a good candidate to produce the synthesis gas and volatile matters for industrial and refinery applications. In this work, we studied the kinetic and chemical behavior of three Iranian waste oils through a kinetic model and an experimental study. The experiments carried out in a micro-FB reactor, which is a good option for low emissions. Results showed that the reaction temperature and reaction rate are two of the most important factors for maximum conversion level of fuel. Results also showed an optimum value for reaction rate. The modeling results validated against the experimental measurements and found to be in good agreements.

On Topological Properties of Symmetric Chemical Structures

The utilizations of graph theory in chemistry and in the study of molecule structures are more than someone’s expectations, and, lately, it has increased exponentially. In molecular graphs, atoms are denoted by vertices and bonds by edges. In this paper, we focus on the molecular graph of (2D) silicon-carbon S i 2 C 3 -I and S i 2 C 3 - I I . Moreover, we have computed topological indices, namely general Randic Zagreb types indices, geometric arithmetic index, atom–bond connectivity index, fourth atom–bond connectivity and fifth geometric arithmetic index of S i 2 C 3 -I and S i 2 C 3 - I I .

Topological Characterization of the Symmetrical Structure of Bismuth Tri-Iodide

The bismuth tri-iodide ( B i I 3 ) is an inorganic compound. It is the result of the response of bismuth and iodine, which has inspired enthusiasm for subjective inorganic investigation. The topological indices are the numerical invariants of the molecular graph that portray its topology and are normally graph invariants. In 1975, Randic presented, in a bond-added substance, a topological index as a descriptor for portraying subatomic branching. In this paper, we investigate the precious stone structure of bismuth tri-iodide chain and sheet. Moreover, exact formulas of degree-based added-substance topological indices principally the first, second, and hyper Zagreb indices, the general Randic index, the geometric-arithmetic index, the fourth atom-bond connectivity index, and the fifth geometric arithmetic index of the subatomic graph of bismuth tri-iodide for both chain and sheet structures are determined.

Topological Properties of Crystallographic Structure of Molecules

Chemical graph theory plays an important role in modeling and designing any chemical structure. The molecular topological descriptors are the numerical invariants of a molecular graph and are very useful for predicting their bioactivity. In this paper, we study the chemical graph of the crystal structure of titanium difluoride TiF2 and the crystallographic structure of cuprite Cu2O. Furthermore, we compute degree-based topological indices, mainly ABC, GA, ABC4, GA5 and general Randic indices. Furthermore, we also give exact results of these indices for the crystal structure of titanium difluoride TiF2 and the crystallographic structure of cuprite Cu2O.

Total Edge Irregularity Strength of Toroidal Fullerene

A toroidal fullerene (toroidal polyhex) is a cubic bipartite graph embedded on the torus such that each face is a hexagon. An edge irregular total k-labeling of a graph G is such a labeling of the vertices and edges with labels 1, 2, … , k that the weights of any two different edges are distinct, where the weight of an edge is the sum of the label of the edge itself and the labels of its two endvertices. The minimum k for which the graph G has an edge irregular total k-labeling is called the total edge irregularity strength, tes(G). In this paper we determine the exact value of the total edge irregularity strength of toroidal polyhexes.