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Journal articles on the topic 'Physicochemical indices'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

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1

Estrada, Ernesto. "Physicochemical Interpretation of Molecular Connectivity Indices." Journal of Physical Chemistry A 106, no. 39 (2002): 9085–91. http://dx.doi.org/10.1021/jp026238m.

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2

Lin, Zhen. "Connectivity indices and QSPR analysis of benzenoid hydrocarbons." Open Journal of Discrete Applied Mathematics 6, no. 3 (2023): 35–40. https://doi.org/10.30538/psrp-odam2023.0092.

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In mathematical chemistry, a large number of topological indices are used to predict the physicochemical properties of compounds, especially in the study of quantitative structure-proerty relationship (QSPR). However, many topological indices have almost the same predictive ability. In this paper, we focus on how to use fewer topological indices to predict the physicochemical properties of compounds through the QSPR analysis of connectivity indices of benzene hydrocarbons.

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3

Simonenko, S. V. "Physicochemical and microbiological goat milk quality indices." Russian Agricultural Sciences 36, no. 6 (2010): 473–75. http://dx.doi.org/10.3103/s1068367410060236.

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4

Akhter, Shehnaz, and Muhammad Imran. "On degree-based topological descriptors of strong product graphs." Canadian Journal of Chemistry 94, no. 6 (2016): 559–65. http://dx.doi.org/10.1139/cjc-2015-0562.

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Topological descriptors are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as Randić, atom–bond connectivity, and geometric–arithmetic are used to predict the bioactivity of different chemical compounds. There are certain types of topological descriptors such as degree-based topological indices, distance-based topological indices, counting-related topological indices, etc. Among degree-based topological indices, the so-called atom–bond connectivity and geometric–arithm

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5

Wazzan, Suha, and Anwar Saleh. "New Versions of Locating Indices and Their Significance in Predicting the Physicochemical Properties of Benzenoid Hydrocarbons." Symmetry 14, no. 5 (2022): 1022. http://dx.doi.org/10.3390/sym14051022.

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In this paper, we introduce some new versions based on the locating vectors named locating indices. In particular, Hyper locating indices, Randić locating index, and Sambor locating index. The exact formulae for these indices of some well-known families of graphs and for the Helm graph are derived. Moreover, we determine the importance of these locating indices for 11 benzenoid hydrocarbons. Furthermore, we show that these new versions of locating indices have a reasonable correlation using linear regression with physicochemical characteristics such as molar entropy, acentric factor, boiling p

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6

Eryaşar, Elif, Esra Öztürk Sözen, and Şerife Büyükköse. "New Formulas and New Bounds for the First and Second Zagreb Indices of Phenylenes." Karadeniz Fen Bilimleri Dergisi 14, no. 2 (2024): 468–75. http://dx.doi.org/10.31466/kfbd.1362864.

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Graph theory is widely used to represent and analyze chemical structures. In addition, topological indices developed for graphs have a connection with the relationships of chemical structures such as physicochemical and bioactivity. Topological indices are widely used in QSPR-QSAR analysis and have found many applications in chemical graph theory. The oldest known degree-dependent topological indices are the first and second Zagreb indices. These indices have found wide application in chemical structures. Phenylenes containing aromatic and antiaromatic rings exhibit unique physicochemical prop

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7

Germashev, I. V., E. V. Derbisher, R. A. Evdokimov, and V. E. Derbisher. "ANALYSIS OF POLYMER COMPOSITES BY COMPARISON OF PHYSICOCHEMICAL INDICES." Izvestia Volgograd State Technical University, no. 5 (2022): 118–24. http://dx.doi.org/10.35211/1990-5297-2022-5-264-118-124.

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8

Miller, Scott W., Quentin D. Skinner, and Katta J. Ready. "STREAM ASSESSMENTS USING BIOTIC INDICES: RESPONSES TO PHYSICOCHEMICAL VARIABLES." Journal of the American Water Resources Association 40, no. 5 (2004): 1173–88. http://dx.doi.org/10.1111/j.1752-1688.2004.tb01577.x.

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9

Ertaş, Alperen, and Bülent Yorulmaz. "Assessing water quality in the Kelebek Stream branch (Gediz River Basin, West Anatolia of Turkey) using physicochemical and macroinvertebrate-based indices." Aquatic Research 4, no. 3 (2021): 260–78. http://dx.doi.org/10.3153/ar21020.

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This study was carried out in Kelebek, which is the most important stream in Gediz River Basin, Turkey, to determine water quality by using macroinvertebrate-based metrics and physicochemial variables. In addition, we also aimed to investigate the effects of anthropogenic pressure and dam construction on stream macroinvertebrates during the study period. In this study, following biotic indices are used: Saprobi Index (SI), Biological Monitoring Working Party (BMWP), Average Score per Taxon (ASPT), Family Biotic Index (FBI), Belgian Biotic Index (BBI), as well as diversity indices: Shannon-Weav

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10

Sattar, Aqsa, Muhammad Javaid, and Ebenezer Bonyah. "Connection-Based Multiplicative Zagreb Indices of Dendrimer Nanostars." Journal of Mathematics 2021 (December 23, 2021): 1–14. http://dx.doi.org/10.1155/2021/2107623.

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The field of graph theory is broadly growing and playing a remarkable role in cheminformatics, mainly in chemistry and mathematics in developing different chemical structures and their physicochemical properties. Mathematical chemistry provides a platform to study these physicochemical properties with the help of topological indices (TIs). A topological index (TI) is a function that connects a numeric number to each molecular graph. Zagreb indices (ZIs) are the most studied TIs. In this paper, we establish general expressions to calculate the connection-based multiplicative ZIs, namely, first

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11

Sri Behara, Roopa, та Lakshmi Naidu Y. "On Zagreb Connection Indices of a Novel Carbon Nanomaterial γ Graphyne". International Journal of Mathematics and Physics 15, № 1 (2024): 83–90. http://dx.doi.org/10.26577/ijmph.2024v15i1a10.

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Chemical graph theory is a branch of Mathematical Chemistry that deals with chemical/molecu-lar graphs to predict molecules’ reactivity, stability, and topology through topological indices. γ graphyne is a carbon allotrope, a crystal lattice composed of one acetylene bond connecting two aromatic rings. Since there is no evidence of any economical method for its synthesis to date to study the physicochemical prop-erties, reactivity, and stability, the in-silico methods can be of great help. In this paper, we have considered Zagreb connection indices, which haven’t been explored in a wide range

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12

Wazzan, Suha, and Nurten Urlu Urlu Ozalan. "Exploring the Symmetry of Curvilinear Regression Models for Enhancing the Analysis of Fibrates Drug Activity through Molecular Descriptors." Symmetry 15, no. 6 (2023): 1160. http://dx.doi.org/10.3390/sym15061160.

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Quantitative structure-property relationship (QSPR) modeling is crucial in cheminformatics and computational drug discovery for predicting the activity of compounds. Topological indices are a popular molecular descriptor in QSPR modeling due to their ability to concisely capture the structural and electronic properties of molecules. Here, we investigate the use of curvilinear regression models to analyze fibrates drug activity through topological indices, which modulate lipid metabolism and improve the lipid profile. Our QSPR approach predicts the physicochemical properties of fibrates based o

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13

Kanownik, Włodzimierz, Agnieszka Policht-Latawiec, and Magdalena Wiśnios. "The effect of purified sewage discharge from a sewage treatment plant on the physicochemical state of water in the receiver." Annals of Warsaw University of Life Sciences – SGGW. Land Reclamation 48, no. 3 (2016): 267–84. http://dx.doi.org/10.1515/sggw-2016-0021.

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Abstract The paper presents changes in the contents of physicochemical indices of the Sudół stream water caused by a discharge of purified municipal sewage from a small mechanical-biological treatment plant with throughput of 300 m3·d−1 and a population equivalent (p.e.) – 1,250 people. The discharge of purified sewage caused a worsening of the stream water quality. Most of the studied indices values increased in water below the treatment plant. Almost a 100-fold increase in ammonium nitrogen, 17-fold increase in phosphate concentrations and 12-fold raise in BOD5 concentrations were registered

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14

Fan, Daming, Bowen Yan, Huizhang Lian, Jianxin Zhao, and Hao Zhang. "Instrumental and Sensory Analysis of the Properties of Traditional Chinese Fried Fritters." Journal of Chemistry 2016 (2016): 1–7. http://dx.doi.org/10.1155/2016/3626581.

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The quality of traditional Chinese fried fritters is typically measured using human sensory evaluation techniques and physicochemical indices, the process of which is laborious and time-consuming. This study aimed to investigate the relationship between instrumental parameters, sensory criteria, and physicochemical indices. Significant correlations were found using principle component analysis. Volume, fat, texture, palatability, and instrumental parameters (hardness, fracturability, springiness, and gumminess) were found to be the main factors influencing the quality of Chinese fried fritters

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15

Çiftçi, İdris. "Modeling The Physicochemical Characteristics of Benzene Compounds Through the Application of Zagreb Omicron Indices." Cumhuriyet Science Journal 46, no. 2 (2025): 360–68. https://doi.org/10.17776/csj.1617573.

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The examination of quantitative structure-property relationship (QSPR) paradigms uses topological indices to explain the chemical and physical properties of molecular entities. In the current study, the analysis primarily focused on the omicron degree of a diagonal, along with the Zagreb omicron indices concerning connected graphs, which indicates a significant advancement in the field of (chemical) graph theory. It has been shown that there are correlations exceeding 0.995 between the Zagreb omicron indices and the physicochemical properties of benzenes, including pi-electron energy, molecula

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16

Kwun, Young Chel, Adeel Farooq, Waqas Nazeer, Zohaib Zahid, Saba Noreen, and Shin Min Kang. "Computations of the M-Polynomials and Degree-Based Topological Indices for Dendrimers and Polyomino Chains." International Journal of Analytical Chemistry 2018 (November 1, 2018): 1–11. http://dx.doi.org/10.1155/2018/1709073.

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Topological indices correlate certain physicochemical properties like boiling point, stability, and strain energy of chemical compounds. In this report, we compute M-polynomials for PAMAM dendrimers and polyomino chains. Moreover, by applying calculus, we compute nine important topological indices of under-study dendrimers and chains.

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17

Siddiqui, Muhammad Kamran, Yu-Ming Chu, Muhammad Nasir, Muhammad Faisal Nadeem, and Muhammad Farhan Hanif. "On topological descriptors of ceria oxide and their applications." Main Group Metal Chemistry 44, no. 1 (2021): 103–16. http://dx.doi.org/10.1515/mgmc-2021-0015.

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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 multiplicati

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18

Togan, Muge, Aysun Yurttas Gunes, Musa Demirci, and Ismail Naci Cangul. "Some degree-based topological indices of triphenylene polyester." Indonesian Journal of Combinatorics 5, no. 1 (2021): 26. http://dx.doi.org/10.19184/ijc.2021.5.1.4.

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Molecules can be modelled by graphs to obtain their required properties by means of only mathematical methods and formulae. In this paper, several degree-based graph indices of one of the important chemical compounds called as polyester are calculated to determine several chemical and physicochemical properties of polyester.

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19

Imran, Muhammad, and Sabeel-e. Hafi. "On the Wiener index and variants of the Szeged index of single-walled titania nanotubes TiO2(m,n)." Canadian Journal of Chemistry 95, no. 1 (2017): 68–86. http://dx.doi.org/10.1139/cjc-2016-0458.

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Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. There are certain types of topological indices such as degree-based topological indices, distance-based topological indices, and counting-related topological indices. These topological indices correlate certain physicochemical properties such as boiling point, stability, and strain energy of chemical compounds. In this paper, we compute an exact expression of Wiener index, vertex-Szeged index, edge-Szeged index, and total-Szeged index of single-walled titania nanotubes TiO2(m

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20

Gikas, Georgios D., Dimitrios Lergios, and Vassilios A. Tsihrintzis. "Comparative Assessment of the Application of Four Water Quality Indices (WQIs) in Three Ephemeral Rivers in Greece." Water 15, no. 8 (2023): 1443. http://dx.doi.org/10.3390/w15081443.

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In this work, the possibility of using four water quality indices (WQIs) to evaluate the quality status of small rivers in the Mediterranean region (Northern Greece) was investigated. The WQIs selected were the NSF WQI, Oregon WQI, CCME WQI and Prati’s Index of Pollution and were applied to three rivers, namely Laspias, Kosynthos and Lissos, located in the prefectures of Xanthi and Rhodope, Northern Greece. The individual indices were calculated based on the values of 11 physicochemical parameters derived from field measurements and chemical laboratory analyses of water samples at two monitori

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21

Ahmad, Uzma, Sarfraz Ahmad, and Rabia Yousaf. "Computation of Zagreb and atom-bond connectivity indices of certain families of dendrimers by using automorphism group action." Journal of the Serbian Chemical Society 82, no. 2 (2017): 151–62. http://dx.doi.org/10.2298/jsc160718096a.

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In QSAR/QSPR studies, topological indices are utilized to predict the bioactivity of chemical compounds. In this paper, the closed forms of different Zagreb indices and atom?bond connectivity indices of regular dendrimers G[n] and H[n] in terms of a given parameter n are determined by using the automorphism group action. It was reported that these connectivity indices are correlated with some physicochemical properties and are used to measure the level of branching of the molecular carbon-atom skeleton.

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22

Khalid, A., N. Kausar, M. Munir, M. Gulistan, M. M. Al-Shamiri, and T. Lamoudan. "Topological Indices of Families of Bistar and Corona Product of Graphs." Journal of Mathematics 2022 (April 26, 2022): 1–8. http://dx.doi.org/10.1155/2022/3567824.

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Topological indices are graph invariants that are used to correlate the physicochemical properties of a chemical compound with its (molecular) graph. In this study, we study certain degree-based topological indices such as Randić index, Zagreb indices, multiplicative Zagreb indices, Narumi–Katayama index, atom-bond connectivity index, augmented Zagreb index, geometric-arithmetic index, harmonic index, and sum-connectivity index for the bistar graphs and the corona product K m o K n ′ , where K n ′ represents the complement of complete graph K n .

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23

Khalid, A., N. Kausar, M. Munir, M. Gulistan, M. M. Al-Shamiri, and T. Lamoudan. "Topological Indices of Families of Bistar and Corona Product of Graphs." Journal of Mathematics 2022 (April 26, 2022): 1–8. http://dx.doi.org/10.1155/2022/3567824.

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Topological indices are graph invariants that are used to correlate the physicochemical properties of a chemical compound with its (molecular) graph. In this study, we study certain degree-based topological indices such as Randić index, Zagreb indices, multiplicative Zagreb indices, Narumi–Katayama index, atom-bond connectivity index, augmented Zagreb index, geometric-arithmetic index, harmonic index, and sum-connectivity index for the bistar graphs and the corona product K m o K n ′ , where K n ′ represents the complement of complete graph K n .

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24

Parveen, Saima, Nadeem Ul Hassan Awan, Mogtaba Mohammed, Fozia Bashir Farooq, and Nisha Iqbal. "Topological Indices of Novel Drugs Used in Diabetes Treatment and Their QSPR Modeling." Journal of Mathematics 2022 (May 19, 2022): 1–17. http://dx.doi.org/10.1155/2022/5209329.

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A topological index is a real number obtained from the chemical graph structure. It is helpful to calculate the physicochemical and biological properties of numerous drugs. This is done through degree-based topological indices. In this paper, acarbose, tolazamide, miglitol, prandin, metformin, and so on used to treat diabetes are discussed, and the purpose of the QSPR study is to determine the mathematical relation between the properties under investigation (e.g., boiling point and flash point) and different descriptors related to the molecular structure of the drugs. In this study, it is obse

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25

Mondal, Sourav, Nilanjan De, and Anita Pal. "Onsome New Neighbourhood Degree Based Indices." Acta Chemica Iasi 27, no. 1 (2019): 31–46. http://dx.doi.org/10.2478/achi-2019-0003.

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Abstract In this paper, four novel topological indices named as neighbourhood version of forgotten topological index (FN), modified neighbourhood version of Forgotten topological index (FN*), neighbourhood version of second Zagreb index (M2*) and neighbourhood version of hyper Zagreb index (HMN) are introduced. Here the relatively study depends on the structure-property regression analysis is made to test and compute the chemical applicability of these indices for the prediction of physicochemical properties of octane isomers. Also it is shown that these newly presented indices have well degen

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26

Kosivtsov, G., and V. Molchanov. "Veterinary and sanitary characteristics and evaluation of cattle meat in purulent-necrotic inflammation." Bulletin of Science and Practice, no. 8 (August 15, 2017): 97–100. https://doi.org/10.5281/zenodo.842955.

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The main forms of purulent inflammation of cattle are described in the current work. The organoleptic and microbiological indices of meat and by-products, the chemical composition of meat, physicochemical indices of meat of slaughter animals of two groups were determined: control — healthy animals, and experimental animals — infected with purulent–necrotic inflammations.

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27

Maamar, Benchohra, Hicham Berrabah, Belgacem Nouar, Hocine Fadlallah Rabah, and Baya Bnina. "The Bougara dam’s water quality assessment using macroinvertebrates benthic indices." Revista Agraria Academica 7, no. 2 (2024): 39–46. http://dx.doi.org/10.32406/v7n2/2024/39-46/agrariacad.

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The benthic macroinvertebrate communities along with the physicochemical variables in Bougara dam waters (Nahr Ouassel river) downstream of a dam North-western of Algeria, were recorded from three sampling sites during January to May 2022. All the physicochemical parameters were highest in the first station (temperature, pH, conductivity, BOD and COD) while they were slightly lower in the second station and low in the third station. A total of 13 species, belonging to 10 families of 7 orders of benthic macroinvertebrates were recorded. With a great domination of insects. The maximum density of

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28

Aditya, Pegu, Borah Sumanta, and Bharali Ankur. "Predictive Ability of Some Neighborhood Degree-Based Topological Indices for Antituberculosis Drugs." Indian Journal of Science and Technology 16, no. 26 (2023): 1986–96. https://doi.org/10.17485/IJST/v16i26.615.

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Abstract <strong>Objectives:</strong> To study some newly introduced neighborhood degree-based topological indices (TIs) for chemical structures of antituberculosis drugs as predictors of various physicochemical properties of antituberculosis drugs. <strong>Methods:</strong> We compute neighborhood TIs of the 15 antituberculosis drugs from their chemical structures. Further we apply Quantitative Structure Property Relationship (QSPR) approach to correlate the physicochemical properties such as boiling point, flash point, enthalpy, molar refractivity, polarizability and molar vol

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29

Bokhary, Syed Ahtsham Ul Haq, Muhammad Imran, and Sadia Manzoor. "On molecular topological properties of dendrimers." Canadian Journal of Chemistry 94, no. 2 (2016): 120–25. http://dx.doi.org/10.1139/cjc-2015-0466.

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Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as the Randić, atom–bond connectivity (ABC), and geometric–arithmetic (GA) indices are used to predict the bioactivity of different chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study the degree-based molecular topological indices such as ABC4 and GA5 for certain families of dendrimers. We derive the analytical closed formulae for these cla

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30

Greeta .T. "QSPR Analysis of Eye Conjunctivitis Drops Using Regression Model via Degree Based Topological Indices." Communications on Applied Nonlinear Analysis 32, no. 2 (2024): 215–30. http://dx.doi.org/10.52783/cana.v32.1738.

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Introduction: Topological indices (TIs) are numerical values derived from the structural graph of a molecule, vital in cheminformatics for predicting various properties. In chemical graph theory, graphs represent molecular structures where vertices correspond to atoms and edges to bonds. Degree-based indices, reflecting vertex connectivity, are used to predict properties such as boiling point and molar refractivity. This study analyses eight eye drops—ciprofloxacin, gentamicin, moxifloxacin, norfloxacin, tobramycin, levofloxacin, gatifloxacin, and chloramphenicol—using these indices. Objective

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31

Bogdashev, N. N., T. A. Savel'eva, and A. V. Pogrebnyak. "Physicochemical characterization of cinnamic acid derivatives. Part 3. Relationship between physicochemical properties, antioxidant activity and topological indices." Pharmaceutical Chemistry Journal 32, no. 5 (1998): 264–65. http://dx.doi.org/10.1007/bf02471887.

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32

Hayat, Sakander, Amina Arif, Laiq Zada, Asad Khan, and Yubin Zhong. "Mathematical Properties of a Novel Graph-Theoretic Irregularity Index with Potential Applicability in QSPR Modeling." Mathematics 10, no. 22 (2022): 4377. http://dx.doi.org/10.3390/math10224377.

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Irregularity indices are graph-theoretic parameters designed to quantify the irregularity in a graph. In this paper, we study the practical applicability of irregularity indices in QSPR modeling of the physicochemical and quantum-theoretic properties of compounds. Our comparative testing shows that the recently introduced IRA index has significant priority in applicability over other irregularity indices. In particular, we show that the correlation potential of the IRA index with certain physicochemical and quantum-theoretic properties such as the enthalpy of formation, boiling point, and π-el

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33

Sim, Siong Fong, and Szewei Elaine Tai. "Assessment of a Physicochemical Indexing Method for Evaluation of Tropical River Water Quality." Journal of Chemistry 2018 (2018): 1–12. http://dx.doi.org/10.1155/2018/8385369.

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This paper attempts to evaluate the Malaysian water quality indexing method that has been criticized for its ineffectiveness. The indexing method is referred to as the Water Quality Index of the Department of Environment, Malaysia (DOE-WQI). This index was assessed against two other indices (River Ganga Index and Minimal Water Quality Index (WQImin)) and a modified DOE-WQI was also proposed. DOE-WQI and WQImin are physicochemical indices, whereas the River Ganga Index and modified DOE-WQI are indices with the inclusion of a microbiological parameter. The assessment was conducted based on the w

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34

Cao, Jinde, Usman Ali, Muhammad Javaid, and Chuangxia Huang. "Zagreb Connection Indices of Molecular Graphs Based on Operations." Complexity 2020 (March 30, 2020): 1–15. http://dx.doi.org/10.1155/2020/7385682.

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Topological index (numeric number) is a mathematical coding of the molecular graphs that predicts the physicochemical, biological, toxicological, and structural properties of the chemical compounds that are directly associated with the molecular graphs. The Zagreb connection indices are one of the TIs of the molecular graphs depending upon the connection number (degree of vertices at distance two) appeared in 1972 to compute the total electron energy of the alternant hydrocarbons. But after that, for a long period, these are not studied by researchers. Recently, Ali and Trinajstic Mol. Inform.

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35

Muhammad, M. H., Juan Luis Garcia Guirao, N. A. Rehman, and M. K. Siddiqui. "COMPUTING TOPOLOGICAL INDICES OF SiO2 LAYER STRUCTURE AND BENZENOID SERIES." Latin American Applied Research - An international journal 49, no. 4 (2019): 219–24. http://dx.doi.org/10.52292/j.laar.2019.197.

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A molecular graph can be transformed using map operations, one of these, named Capra, being defined by Diudea (2005). Topological indices are closely related to the toxicological, physicochemical, pharmacological properties of a chemical compound. These topological indices correlate certain physico-chemical properties like boiling point, stability and strain energy of chemical compounds. In this paper, we focus on the Silicate SiO2 layer structure and the structure of Capra-designed planar benzenoid series , (). We determined Zagreb type indices, Forgotten index, Augmented index and Balaban in

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36

Barigye, Stephen J., Yovani Marrero-Ponce, Jure Zupan, Facundo Pérez-Giménez, and Matheus P. Freitas. "Structural and Physicochemical Interpretation of GT-STAF Information Theory-Based Indices." Bulletin of the Chemical Society of Japan 88, no. 1 (2015): 97–109. http://dx.doi.org/10.1246/bcsj.20140037.

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37

Fatima, Nisar, Akhlaq Ahmad Bhatti, Akbar Ali, and Wei Gao. "Zagreb Connection Indices of Two Dendrimer Nanostars." Acta Chemica Iasi 27, no. 1 (2019): 1–14. http://dx.doi.org/10.2478/achi-2019-0001.

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Abstract It is well known fact that several physicochemical properties of chemical compounds are closely related to their molecular structure. Mathematical chemistry provides a method to predict the aforementioned properties of compounds using topological indices. The Zagreb indices are among the most studied topological indices. Recently, three modified versions of the Zagreb indices were proposed independently in [Ali, A.; Trinajstić, N. A novel/old modification of the first Zagreb index, arXiv:1705.10430 [math.CO] 2017; Mol. Inform. 2018, 37, 1800008] and [Naji, A. M.; Soner, N. D.; Gutman,

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38

V.V.Bashirov. "Morphological Characteristics and Main Physico-Chemical Indices of Kastanozem Profiles." Journal of Life Sciences and Biomedicine 67, no. 2 (2013): 70–75. https://doi.org/10.5281/zenodo.7473897.

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The objective of this study was to describe morphological characteristics and investigate main physicochemical indicators (hygroscopic water, soil texture, humus, total nitrogen, CaCO3, pH, base saturation, density) of kastanozem soils used for cereals in Ganja-Gazakh region. To increase the fertility of kastanozem soils the agrotechnical, agrochemical and ameliorative measures were recommended on the basis of soil fertility analysis.

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39

Nasir, Sumiya, Nadeem ul Hassan Awan, Fozia Bashir Farooq, and Saima Parveen. "Topological indices of novel drugs used in blood cancer treatment and its QSPR modeling." AIMS Mathematics 7, no. 7 (2022): 11829–50. http://dx.doi.org/10.3934/math.2022660.

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<abstract> <p>A topological index is a real number obtained from the chemical graph structure. It can predict the physicochemical and biological properties of many anticancer medicines like blood, breast and skin cancer. This can be done through degree-based topological indices.. In this article, the drugs, azacitidine, buslfan, mercaptopurine, tioguanine, nelarabine, etc. which are used in order to cure blood cancer are discussed and the purpose of the QSPR study is to determine the mathematical relation between the properties under investigation (eg, boiling point, flash point et

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Shenoy, B. Gautham, Vishu Kumar M, Divya Acharya, Nagesh H M, and Prasanna Poojary. "Statistical analysis of Revan topological indices for drug compounds used in treatment of tuberculosis." Physica Scripta 100, no. 3 (2025): 035203. https://doi.org/10.1088/1402-4896/ada120.

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Abstract One of the most infectious diseases, tuberculosis (TB) has a higher death rate than HIV/AIDS, and as a result of the COVID-19 pandemic, there is concern that the number of TB cases may increase. With the aid of QSPR models, the pharmaceutical industry is continuously searching for methods to enhance medication design procedures to stop the spread of infections and treat recently discovered syndromes or genetically based dysfunctions. QSPR models are mathematical tools that utilize structural properties to establish relationships between a molecular structure and its physicochemical at

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Shanmukha, M. C., A. Usha, M. K. Siddiqui, K. C. Shilpa, and A. Asare-Tuah. "Novel Degree-Based Topological Descriptors of Carbon Nanotubes." Journal of Chemistry 2021 (September 7, 2021): 1–15. http://dx.doi.org/10.1155/2021/3734185.

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The most significant tool of mathematical chemistry is the numerical descriptor called topological index. Topological indices are extensively used in modelling of chemical compounds to analyse the studies on quantitative structure activity/property/toxicity relationships and combinatorial library virtual screening. In this work, an attempt is made in defining three novel descriptors, namely, neighborhood geometric-harmonic, harmonic-geometric, and neighborhood harmonic-geometric indices. Also, the aforementioned three indices along with the geometric-harmonic index are tested for physicochemic

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Martínez-Pérez, Álvaro, and José M. Rodríguez. "New Bounds for Topological Indices on Trees through Generalized Methods." Symmetry 12, no. 7 (2020): 1097. http://dx.doi.org/10.3390/sym12071097.

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Topological indices are useful for predicting the physicochemical behavior of chemical compounds. A main problem in this topic is finding good bounds for the indices, usually when some parameters of the graph are known. The aim of this paper is to use a unified approach in order to obtain several new inequalities for a wide family of topological indices restricted to trees and to characterize the corresponding extremal trees. The main results give upper and lower bounds for a large class of topological indices on trees, fixing or not the maximum degree. This class includes the first variable Z

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Shi, Xiaolong, Saeed Kosari, Masoud Ghods, and Negar Kheirkhahan. "Innovative approaches in QSPR modelling using topological indices for the development of cancer treatments." PLOS ONE 20, no. 2 (2025): e0317507. https://doi.org/10.1371/journal.pone.0317507.

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This paper provides a comprehensive review of quantitative structure-property relationships (QSPR) about to cancer drugs, with a focus on the application of topological indices (TI) and data analysis techniques. Cancer is a serious and life-threatening disease for which no complete cure currently exists. Consequently, extensive research is ongoing to develop new therapeutic agents. The application of topological indices in chemistry and medicine, particularly in the investigation of the molecular, pharmacological, and therapeutic properties of drugs, has become a significant tool. This article

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Marian, S. Varbanov, and M. Gartsiyanova Kristina. "Index assessment of the water quality – a case study of Bulgarian rivers." GEOGRAPHY AND TOURISM 5, no. 2 (2017): 41–49. https://doi.org/10.5281/zenodo.1118163.

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Development and implementation of indexation methods used in the assessment of surface water quality (pollution) is particularly relevant in recent years. Currently, hydrological practice actively uses several dozen indices. The existence of so many indices offers the possibility of testing and choosing those that provide a complete and thorough characterization of the anthropogenic impact as well as the types and forms of pollution inselected rivers in Bulgaria.We calculated four indices: the Water Quality Index – WQI, the Combinatorial Index of Water Pollution – CIP, the Index of

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HAVARE, ÖZGE ÇOLAKOĞLU. "Some inequalities on the Mostar index." Creative Mathematics and Informatics 31, no. 1 (2022): 71–79. http://dx.doi.org/10.37193/cmi.2022.01.07.

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"Topological indices are the numerical descriptors of a molecular structure obtained via molecular graph G. They are used to predict physicochemical and bioactive properties of the molecules and molecular compounds. In this paper, the Mostar index is studied. It is presented the relationships between the Mostar index and other topological indices. Inequalities about some parameters and also Nordhaus-Gaddum-type results for the Mostar index are also presented."

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ELIASI, MEHDI, and BIJAN TAERI. "DISTANCE IN ZIGZAG POLYHEX NANOTORUS." Journal of Theoretical and Computational Chemistry 07, no. 05 (2008): 1029–39. http://dx.doi.org/10.1142/s0219633608004313.

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Graph theory was successfully applied in developing a relationship between chemical structure and biological activity. The concept of distance in graphs is basic in the definition of various topological indices for chemical compounds, which determines some of the physicochemical properties of them. In this paper, we explain a method, using the concept of distance in the graph of zigzag polyhex nanotorus, which enables us to compute different topological indices simultaneously.

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Virk, Abaid ur Rehman, and Muhammad Usman. "Decoding Nonsteroidal Anti-inflammatory Drugs with Sombor Invariants: A Quantum Leap in QSPR Modeling." Utilitas Mathematica 119, no. 1 (2024): 83–116. http://dx.doi.org/10.61091/um119-09.

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We investigate the Sombor indices for a diverse group of nonsteroidal anti-inflammatory drugs (NSAIDs) to understand their molecular architecture and physicochemical properties. By utilizing quantitative structure-property relationship (QSPR) modeling, we establish mathematical models linking Sombor indices to key pharmacodynamic and toxicological parameters. Our study sheds light on how the molecular composition of NSAIDs influences their drug profiles and biological behavior, offering valuable insights for drug development and safety assessment.

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Mahboob, Abid, G. Muhiuddin, Imran Siddique, and Sajid Mahboob Alam. "A View of Banhatti and Revan Indices in Chemical Graphs." Journal of Mathematics 2022 (July 31, 2022): 1–8. http://dx.doi.org/10.1155/2022/5680712.

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A special type of graph invariant called topological index is the collection of data on algebraic graphs and provides a mathematical way to understand chemical structural features. One of the driving factors behind the wide public attention according to these indices is their remarkable ability to correlate and predict the properties of a wide range of molecular species. Our concern is basically with the study of molecular structures, its shapes, geometries, number of atoms, vertices, bond length, and bond strength. It is very expensive to find the properties of compounds in laboratories due t

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Pattabiraman, K., B. Devayani, M. Sowmiya, and B. Santhiya. "Statistical Investigation for Some Classes of Alkanes Through Graph Indices." Journal of Statistics and Mathematical Engineering 9, no. 1 (2023): 15–28. http://dx.doi.org/10.46610/josme.2023.v09i01.002.

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Topological indices are numerical descriptors that may be produced from a molecular graph to thoroughly analyze the medications. They are frequently employed in the analysis and forecasting of the physicochemical features of several pharmaceuticals. Numerous forms of polynomials and topological indices are computed, which serves as representations of chemical structure, and are crucial to chemical graph theory. The findings already obtained may be improved, and there may be a greater link to the various physical features of chemical substances, as a consequence of modifications and generalizat

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Saeed, Nouman, Kai Long, Zeeshan Saleem Mufti, Hafsa Sajid, and Abdul Rehman. "Degree-Based Topological Indices of Boron B12." Journal of Chemistry 2021 (March 29, 2021): 1–6. http://dx.doi.org/10.1155/2021/5563218.

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Topological index sometimes called molecular descriptor is a numerical value which associates a chemical composition for correlating chemical structure with numerous physical properties, chemical reactivity, or biological activity. In this paper, we study some topological indices of boron and try to correlate the physicochemical properties such as freezing points, boiling points, melting points, infrared spectrum, electronic parameters, viscosity, and density of chemical graphs. We discuss these topological indices, and some of them are mentioned here such as Randic index, the first general Za

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