The purpose of this analysis is to establish a quantitative structure–property relationship (QSPR) between eV and ve-degree based topological descriptors measured physicochemical parameters phytochemicals screened against SARS-CoV-2 3CLpro. A computer-based algorithm developed compute the indices for considered graphs. Our study revealed that eV-degree Zagreb index Mev first beta M1βve are two important can be useful in prediction molecular weight polar surface area phytochemicals....

Abstract The resistance distance between any two vertices of a connected graph is defined as the net effective them. An electrical network can be constructed from by replacing each edge with unit resistor. Resistance distances are computed methods theory resistive networks (based on Ohm’s and Kirchhoff’s laws). standard method to compute via Moore-Penrose generalized inverse Laplacian matrix underlying G. In this article, we used electric approach combinatorial approach, derive exact...

A series of previously conducted experiments pertaining to various chemicals and drugs uncover a natural linkage between the molecular structures bio-medical pharmacological characteristics. The forgotten topological index computed for chemical compounds has proven significant in medical pharmaceutical fields by predicting biological features new drugs. can be considered as transformation structure into real number. Dendrimers are highly-branched star-shaped macromolecules with...

Abstract A topological index can be considered as transformation of chemical structure in to real number. In QSAR/QSPR study, physicochemical properties and indices such Randić, Zagreb, atom-bond connectivity ABC , geometric-arithmetic GA are used predict the bioactivity compounds. Dendrimers highly branched, star-shaped macromolecules with nanometer-scale dimensions. defined by three components: a central core, an interior dendritic (the branches), exterior surface functional groups. this...

The modes' reconstruction into the stochastic and deterministic components is proposed for forecasting crude oil prices with concept of "divide conquer" modes reconstruction. It to reduce complexity in computation enhance accuracy decomposition ensemble technique. Under framework conquer", methodologies power successfully improves model based on corresponding using average mutual information (AMI). procedure four layers i.e., complex data decomposition, components, prediction each individual...

In this work, we introduce the idea and concept of <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" id="M1"> <a:mi>m</a:mi> </a:math> –polynomial <c:math xmlns:c="http://www.w3.org/1998/Math/MathML" id="M2"> <c:mi>p</c:mi> </c:math> –harmonic exponential type convex functions. addition, elaborate newly introduced by examples some interesting algebraic properties. As a result, several new integral inequalities are established. Finally, investigate applications for means. The amazing...

&lt;abstract&gt;&lt;p&gt;We present new Mercer variants of Hermite-Hadamard (HH) type inequalities via Atangana-Baleanu (AB) fractional integral operators pertaining non-local and non-singular kernels. We establish trapezoidal identities for operator involving kernel give Jensen-Mercer (JM) differentiable mapping $ \Upsilon possessing convex absolute derivatives. connections our results with several renowned in the literature also applications to special functions.&lt;/p&gt;&lt;/abstract&gt;

Antiemetics are medications that used to treat or prevent vomiting nausea. These two common symptoms the results of different conditions include procedures, therapies, and medications. In most cases, antiemetics required control vomiting, especially in cases severe dehydration. Topological descriptors numerical numbers associated with chemical substances Quantitative Structure-Property Relationship (QSPR) research predict their physical properties. this work, we linear multiple regression...

Chemical graph theory has revolutionary impacts in the field of mathematical chemistry when complex structures are investigated through various chemical invariants (topological indices). We have performed evaluations by considering alternatives as crystal structures, namely Face-Centered Cubic (FCC), hexagonal close-packed (HCP), Hexagonal (HEX), and Body Centered (BCC) Lattice study two-dimensional degree-based invariants, which we considered criteria. QSPR modeling been implemented for...

Abstract A topological index, also known as a connectedness is numerical characteristic of chemical structure that computed by using its molecular graph in theoretical chemistry. In quantitative structure‐activity relationships (QSARs), which relate molecule's to physical and properties, indices are employed. The entropies with were inspired Shannon's entropy concept became the information‐theoretic quantities for measuring structural information graphs. theory graphs useful determining...

Abstract The topological index gives information about the whole structure of a chemical graph, especially degree-based indices that are very useful. Boron triangular nanotubes now replacing usual carbon due to their excellent properties. We have computed general Randić ( R α ), first Zagreb M 1 ) and second 2 atom-bond connectivity (ABC), geometric–arithmetic (GA) boron nanotubes. Also, we fourth version (ABC 4 fifth (GA 5

It is revealed from the previous studies that there a strong relation between chemical characteristic of compound and its molecular structure. Topological indices defined on structure biomolecules can help to gain better understanding their physical features biological activities. Eccentricity connectivity are distance-based descriptors have been used for mathematical modeling activities diverse nature. As porphyrin has photofunctional properties, such as large absorption cross-section,...

Abstract In this paper, we give and study the concept of n -polynomial $(s,m)$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mo>(</mml:mo> <mml:mi>s</mml:mi> <mml:mo>,</mml:mo> <mml:mi>m</mml:mi> <mml:mo>)</mml:mo> </mml:math> -exponential-type convex functions some their algebraic properties. We prove new generalization Hermite–Hadamard-type inequality for function ψ . also obtain refinements Hermite–Hadamard whose first derivatives in absolute value at certain power are...

Distance-based metrics has been practiced to various wide-ranging physicochemical applications, especially in the characterization and modeling of chemical structures. Computational techniques acquire precise analytic expressions for a number distance-based topological indices inorganic networks nano-materials are newly growing areas reticular chemistry. Among these numerical invariants, eccentricity-based significant their careful prediction pharmaceutical properties. In this paper, we work...

In the study of quantitative structure–activity relationship and structure-property relationships, eccentric-connectivity index has a very important place among other topological descriptors due to its high degree predictability for pharmaceutical properties. this paper, we compute exact formulas corresponding polynomial, total first Zagreb eccentricity index, augmented modified polynomial class phosphorus containing dendrimers.

Abstract A numerical number associated to the molecular graph G that describes its topology is called topological index. In study of QSAR and QSPR , indices such as atom-bond connectivity index, Randić geometric etc. help predict many physico-chemical properties chemical compound under study. Dendrimers are macromolecules have applications in chemistry, especially self-assembly procedures host-guest reactions. The aim this report compute degree-based indices, namely fourth index fifth...

Abstract Topological indices are the fixed numbers associated with graphs. In recent years, mathematicians used to check pharmacology characteristics and molecular behavior of medicines. this article first Zagreb connection number index is computed for nanotubes VC 5 C 7 [ p , q ] HC Boron triangular Nanotubes. Also, same Quadrilateral section $P_{m}^{n}$ $P_{m+\frac{1}{2}}^{n}$ cuts from regular hexagonal lattices.

In many applications and problems in material engineering chemistry, it is valuable to know how irregular a given molecular structure is. Furthermore, measures of the irregularity underlying graphs could be helpful for quantitative property relationships structure-activity studies, determining expressing chemical physical properties, such as toxicity, resistance, melting boiling points. Here we explore following three measures: index by Albertson, total irregularity, variance vertex degrees....

A graph is said to be a regular if all its vertices have the same degree, otherwise, it irregular. Irregularity indices are usually used for quantitative characterization of topological structure non-regular graphs. In numerous applications and problems in material engineering chemistry, useful aware that how irregular molecular is? Furthermore, evaluations irregularity underline graphs could valuable QSAR/QSPR studies, expressive determines chemical physical properties, such as enthalpy...