Physiochemical Properties of Benzophenone and Curcumin-conjugated PAMAM Dendrimers Using Topological Indices DOI

Anuradha Dharmapuri Sathyanarayanan,

B. Jaganathan

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(5), P. 3419 - 3441

Published: July 30, 2023

AbstractCurcumin longa (Turmeric) contains an extremely strong phytochemical called curcumin, which has various medicinal and industrial benefits, including anti-inflammatory anti-cancer effects, textile dyeing, food beverage colorants. However, due to its poor bioavailability low aqueous solubility, it is unstable. These physiochemical properties limit curcumin's clinical application. In order solve this problem, scientists recently made new PAMAM dendrimers of the zero, first, second generations conjugated with curcumin benzophenone, a water-soluble secondary metabolite. Here, we use topological indices examine these novel dendrimers. Adriatic indices, are subclass can be used measure how arrangement atoms in chemical structure affects most important physical properties. study, parameters aforementioned dendrimer, density, retention duration, enthalpy, lipophilicity, calculated analyzed based on 16 distinct adriatic indices. Enhanced near future likely bring promising natural product forefront therapeutic agents for treatment human diseases.Keywords: Topological indicesadriatic indicescurcuminbenzophenonePAMAM AcknowledgmentsI would like convey my gratitude institution VIT, Chennai thank our colleagues who stimulated protracted deep-rooted awareness into study. This research received no external funding.Disclosure statementNo potential conflict interest was reported by author(s).

Language: Английский

Computational measures of irregularity molecular descriptors of octahedral and icosahedral networks DOI Creative Commons
Xiujun Zhang, Hafiz Mutee ur Rehman, Mobeen Munir

et al.

Frontiers in Chemistry, Journal Year: 2025, Volume and Issue: 12

Published: Jan. 17, 2025

Irregularity measures tend to describe the complexity of networks. Chemical graph theory is a branch mathematical chemistry that has significant impact on development chemical sciences. The study irregularity indices recently become one most active research areas in theory. help us examine many and biological properties structures under study. In this article, we octahedral icosahedral These networks are used crystallography, where topology structural aspects carrying some important facts determine large theoretically. Our results play an role pharmacy, drug design, other applied areas. We also compared our graphically conclude with change parameter structures.

Language: Английский

Citations

2
Distance based topological characterization, graph energy prediction, and NMR patterns of benzene ring embedded in P-type surface in 2D network DOI Creative Commons
Xiujun Zhang, S. Prabhu,

M. Arulperumjothi

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 10, 2024

Nanostructures are tiny objects at the molecular and microscopic scale, with carbon nanotubes being most notable among them. The elements possess exceptional microelectronic properties other unique characteristics. Researchers have recently focused on mathematical features of these materials. Molecular descriptors crucial in chemistry, particularly QSAR QSPR modeling. Topological indices hold a significant position This study presents precise formulation ten topological for benzene ring positioned P-type surface within highly symmetric 2D lattice

Language: Английский

Citations

4
Computational analysis of linear chain of holey nanographene and their molecular characterizations DOI
S. Prabhu,

M. Arulperumjothi,

S. Salu

et al.

Journal of Molecular Modeling, Journal Year: 2025, Volume and Issue: 31(2)

Published: Jan. 25, 2025

Language: Английский

Citations

0
Distance and degree based topological characterization, spectral and energetic properties, and 13C NMR signals of holey nanographene DOI Creative Commons
S. Prabhu,

M. Arulperumjothi,

Fikadu Tesgera Tolasa

et al.

Electrochemistry Communications, Journal Year: 2025, Volume and Issue: 173, P. 107881 - 107881

Published: Jan. 31, 2025

Language: Английский

Citations

0
Several distance and degree-based molecular structural attributes of cove-edged graphene nanoribbons DOI Creative Commons
S. Prabhu,

G. Murugan,

Muhammad Imran

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(15), P. e34944 - e34944

Published: July 24, 2024

A carbon-based material with a broad scope of favourable developments is called graphene. Recently, graphene nanoribbon cove-edged was integrated by utilizing bottom-up liquid-phase procedure, and it can be geometrically viewed as hybrid the armchair zigzag edges. It indeed type containing asymmetric edges made up sequential hexagons impressive mechanical electrical characteristics. Topological indices are numerical values associated structure chemical graph used to predict various physical, chemical, biological properties molecules. They derived from representation molecules, where atoms represented vertices bonds In this article, we exact topological expressions nanoribbons based on graph-theoretical structural measures that help reduce number repetitive laboratory tasks necessary for studying physicochemical characteristics curved

Language: Английский

Citations

3
On the Comparative Analysis among Topological Indices for Rhombus Silicate and Oxide Structures DOI Creative Commons
Aqsa Sattar, Muhammad Javaid, Mamo Abebe Ashebo

et al.

Journal of Mathematics, Journal Year: 2024, Volume and Issue: 2024, P. 1 - 21

Published: May 24, 2024

A topological index (TI) is a numeric digit that signalizes the whole chemical structure of molecular network. TIs are helpful in predicting bioactivity substances investigations quantitative structure-activity relationship (QSAR) and structure-property (QSPR). correlate various physical attributes such as melting freezing point, strain energy, stability, temperature, volume, density, pressure. There several distance-based descriptors available literature, but connection-based considered more effective than degree-based measuring characteristics compounds. The present study focuses on computing for most significant type structures, namely, rhombus silicate oxide networks. At end, we compare these structures basis their computed result.

Language: Английский

Citations

2
QSPR Analysis of the Generalized Irregular Neighborhood Valency Descriptor of Some Basic Polycyclic Aromatic Hydrocarbons DOI
B. Chaluvaraju,

T Vidya

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(5), P. 3272 - 3288

Published: July 12, 2023

Topological indices are molecular descriptors associated with the physical, chemical, and biological properties of molecules. The main goal this paper is to explore some mathematical generalized irregular neighborhood related descriptor. Also, particular cases these calculated for structure basic polycyclic aromatic hydrocarbons (PAHs) along statistical analysis.

Language: Английский

Citations

3
On Counting Polynomials of Supercoronenes and Triangle-Shaped Discotic Graphene DOI
S. Prabhu,

M. Arulperumjothi,

Juan L. G. Guirao

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(5), P. 3243 - 3271

Published: July 17, 2023

Polynomials with an exponential equivalent to the extent of a characteristic partition and coefficients proportional multiplicity/occurrence accompanying are termed as counting polynomials. These polynomials well-known method for describing chemical graph's molecular invariants It is possible deduce several key topological from by either directly taking their value at certain point or calculating derivatives integrals polynomial. A real number correlated network that predicts physico-chemical properties. Chemical modeling, drug design, structural activity relations use invariants. This paper aims find such Sadhana, omega, PI theta polynomial graphene nanostructures. In furthermore, specific nanostructures related these investigated.

Language: Английский

Citations

3
Degree-Sum Based Topological Indices of Supercoronene and Triangle-Shaped Discotic Graphene Using NM-Polynomial DOI
S. Govardhan, Roy Santiago

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(1), P. 507 - 520

Published: Feb. 15, 2023

The structural features of polycyclic aromatic compounds, like the fundamental molecular topology, strongly influence their chemical and biological properties. Quantitative structure-activity property relationship (QSAR/QSPR) techniques for predicting characteristics compounds (PAC) related graphs from structures have been developed in this approach. To obtain degree-based topological indices, we many polynomials. neighborhood M-polynomial is one these polynomials used to produce several indices based on degree sum. In study, offer exact analytical expressions corresponding supercoronene (SC), cove-hexabenzocoronene (cHBC), triangular-shaped discotic graphene (TDG) with hexabenzocorenene (HBC) as base molecule. findings could help development characteristic physicochemical prediction.

Language: Английский

Citations

2
Computation of Wiener Descriptor for Melamine Cyanuric Acid Structure DOI
J. Sahaya Vijay, Roy Santiago

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(2), P. 1057 - 1071

Published: April 3, 2023

This paper shows the technique for calculating Wiener index of melamine cyanuric acid structure by dividing it into smaller vertex-weighted quotient graphs. Melamine is a crystalline complex made up 1:1 combination and acid. One topological indices that have been investigated most, both theoretically in terms practical applications, index. It has strong relationship with boiling points other quantities molecules. The computational techniques decrease cost selecting such as range values index, variety size atoms bonds, number cycles. In this work, we computed structures also done correlation between numerical chemical quantities.

Language: Английский

Citations

2