{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T06:27:52Z","timestamp":1786429672357,"version":"build-2736575974"},"reference-count":48,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T00:00:00Z","timestamp":1786406400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:p>PPIs are one of the most often prescribed drug groups for ailments involving high stomach acid production. PPIs permanently suppress the H+\/K + -ATPase enzyme in gastric parietal cells, blocking acid secretion. Topological indices are quantitative analysers that are used to define the structural attributes of molecules which transmit topological information such as adjacency, branching and connectivity to numerical values. In this paper, we explore the chemical significance of degree-based hybrid topological indices for proton pump inhibitors (PPIs) and evaluate their correlation with the physicochemical properties of PPIs. Our goal is to utilize Quantitative Structure Property Relationship analysis to identify correlations between structural characteristics and physicochemical properties. This approach underscores the value of topological indices in evaluating the properties of PPIs. This analysis helps to comprehend structural activity correlations in domains such as drug design and material research by providing insights into molecular behaviour.<\/jats:p>","DOI":"10.3389\/fchem.2026.1896796","type":"journal-article","created":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T05:35:34Z","timestamp":1786426534000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["QSPR modelling of PPI drugs using hybrid topological indices"],"prefix":"10.3389","volume":"14","author":[{"given":"L.","family":"Monisha","sequence":"first","affiliation":[{"name":"Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology","place":["Chennai, India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"R.","family":"Jayagopal","sequence":"additional","affiliation":[{"name":"Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology","place":["Chennai, India"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,8,11]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/10406638.2023.2262697","article-title":"QSPR analysis of some important drugs used in heart attack treatment via degree-based topological indices and regression models","volume":"44","author":"Abdul","year":"2023","journal-title":"Polycycl. Aromat. Compd."},{"key":"B2","doi-asserted-by":"publisher","first-page":"5748626","DOI":"10.1155\/2022\/5748626","article-title":"Degree-based topological indices and QSPR analysis of antituberculosis drugs","volume":"2022","author":"Adnan","year":"2022","journal-title":"J. Chem."},{"key":"B3","doi-asserted-by":"publisher","first-page":"810691","DOI":"10.1155\/2013\/810691","article-title":"A quantitative structure-activity relationship and molecular modeling study on a series of biaryl imidazole derivatives acting as H+\/K+-ATPase inhibitors","volume":"2013","author":"Agarwal","year":"2013","journal-title":"Struct. Biol."},{"key":"B4","doi-asserted-by":"publisher","first-page":"19307","DOI":"10.1038\/s41598-025-01594-y","article-title":"Computational approaches in drug chemistry leveraging python powered qspr study of antimalaria compounds by using artificial neural networks","volume":"15","author":"Ahmed","year":"2025","journal-title":"Sci. Rep."},{"key":"B5","doi-asserted-by":"publisher","first-page":"343","DOI":"10.1007\/s10910-018-0956-8","article-title":"Distance-based topological indices of nanosheets, nanotubes and nanotori sio2","volume":"57","author":"Arockiaraj","year":"2019","journal-title":"J. Math. Chem."},{"key":"B6","doi-asserted-by":"publisher","first-page":"569","DOI":"10.1080\/1062936x.2023.2239149","article-title":"Novel molecular hybrid geometric-harmonic-zagreb degree based descriptors and their efficacy in qspr studies of polycyclic aromatic hydrocarbons","volume":"34","author":"Arockiaraj","year":"2023","journal-title":"SAR QSAR Environ. Res."},{"key":"B7","doi-asserted-by":"publisher","first-page":"2550106","DOI":"10.1142\/s0217984925501064","article-title":"Comparative study of degree and neighborhood degree sum-based topological indices for predicting physicochemical properties of skin cancer drug structures","volume":"39","author":"Arockiaraj","year":"","journal-title":"Mod. Phys. Lett. B"},{"key":"B8","doi-asserted-by":"publisher","first-page":"3639","DOI":"10.1038\/s41598-025-88044-x","article-title":"Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through qspr analysis","volume":"15","author":"Arockiaraj","year":"","journal-title":"Sci. Rep."},{"key":"B9","doi-asserted-by":"publisher","first-page":"823","DOI":"10.1140\/epjp\/s13360-023-04439-7","article-title":"On some neighbourhood degree-based topological indices with QSPR analysis of asthma drugs","volume":"138","author":"Balasubramaniyan","year":"2023","journal-title":"Eur. Phys. J. Plus"},{"key":"B10","doi-asserted-by":"publisher","first-page":"9749575","DOI":"10.1155\/2022\/9749575","article-title":"Topological indices of novel drugs used in cardiovascular disease treatment and its QSPR modeling","volume":"2022","author":"Bashir Farooq","year":"2022","journal-title":"J. Chem."},{"key":"B11","doi-asserted-by":"publisher","first-page":"15527","DOI":"10.1038\/s41598-025-99583-8","article-title":"Physicochemical profiling and ranking of parkinson\u2019s disease drugs through qspr and fuzzy topsis analysis","volume":"15","author":"Chen","year":"2025","journal-title":"Sci. Rep."},{"key":"B12","doi-asserted-by":"publisher","first-page":"1891","DOI":"10.1080\/10406638.2020.1821227","article-title":"Topological properties of polycyclic aromatic nanostars dendrimers","volume":"42","author":"Chu","year":"2022","journal-title":"Polycycl. Aromat. Compd."},{"key":"B13","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s10910-023-01518-z","article-title":"On topological indices of molnupiravir and its qspr modelling with some other antiviral drugs to treat covid-19 patients","volume":"62","author":"Das","year":"2023","journal-title":"J. Math. Chem."},{"key":"B14","volume-title":"Introduction to Graph Theory","author":"Douglas","year":"2001"},{"key":"B15","doi-asserted-by":"publisher","first-page":"859","DOI":"10.1007\/s10910-022-01438-4","article-title":"Topological characterization of statistically clustered networks for molecular similarity analysis","volume":"61","author":"Gurunathan","year":"2023","journal-title":"J. Math. Chem."},{"key":"B16","doi-asserted-by":"publisher","first-page":"6233","DOI":"10.1080\/10406638.2021.1977353","article-title":"On topological indices and QSPR analysis of drugs used for the treatment of breast cancer","volume":"42","author":"Haq Bokhary","year":"2022","journal-title":"Polycycl. Aromat. Compd."},{"key":"B17","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s10910-023-01570-9","article-title":"Calculation of topological indices along with matlab coding in QSPR analysis of calcium channel-blocking cardiac drugs","volume":"62","author":"Hasani","year":"2024","journal-title":"J. Math. Chem."},{"key":"B18","doi-asserted-by":"publisher","first-page":"1827","DOI":"10.3390\/ijms26051827","article-title":"A computational approach to predictive modeling using connection-based topological descriptors: applications in coumarin anti-cancer drug properties","volume":"26","author":"Hayat","year":"2025","journal-title":"Int. J. Mol. Sci."},{"key":"B19","doi-asserted-by":"publisher","first-page":"164","DOI":"10.1016\/j.apm.2018.03.016","article-title":"Valency-based topological descriptors of chemical networks and their applications","volume":"60","author":"Hayat","year":"2018","journal-title":"Appl. Math. Model."},{"key":"B20","doi-asserted-by":"publisher","first-page":"32276","DOI":"10.1109\/access.2019.2900500","article-title":"An efficient computational technique for degree and distance based topological descriptors with applications","volume":"7","author":"Hayat","year":"2019","journal-title":"IEEE Access"},{"key":"B21","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1140\/epjp\/s13360-022-02629-3","article-title":"On physical analysis of topological indices via curve fitting for natural polymer of cellulose network","volume":"137","author":"Huang","year":"2022","journal-title":"Eur. Phys. J. Plus"},{"key":"B22","doi-asserted-by":"publisher","first-page":"8147","DOI":"10.1080\/10406638.2022.2145320","article-title":"Topological indices and QSPR modeling of new antiviral drugs for cancer treatment","volume":"43","author":"Huang","year":"","journal-title":"Polycycl. Aromat. Compd."},{"key":"B23","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1140\/epjp\/s13360-023-03867-9","article-title":"On molecular modeling and QSPR analysis of lyme disease medicines via topological indices","volume":"138","author":"Huang","year":"","journal-title":"Eur. Phys. J. Plus"},{"key":"B24","doi-asserted-by":"publisher","first-page":"8889","DOI":"10.1038\/s41598-026-37586-9","article-title":"Qspr analysis of the drugs used to treat renal failure and its complications using degree and modified reverse degree indices","volume":"16","author":"Jeni Godlin","year":"2026","journal-title":"Sci. Rep"},{"key":"B25","doi-asserted-by":"publisher","first-page":"47","DOI":"10.22457\/apam.v16n1a6","article-title":"Reverse zagreb and reverse hyper-zagreb indices and their polynomials of rhombus silicate networks","volume":"16","author":"Kulli","year":"2018","journal-title":"Ann. Pure Appl. Math."},{"key":"B26","doi-asserted-by":"publisher","first-page":"263","DOI":"10.2174\/1570179421666230825151331","article-title":"Degree descriptors and graph entropy quantities of zeolite ACO","volume":"21","author":"Liu","year":"2024","journal-title":"Curr. Org. Synth."},{"key":"B27","doi-asserted-by":"publisher","first-page":"856","DOI":"10.1140\/epjp\/s13360-023-04499-9","article-title":"A study of novel molecular descriptors and quantitative structure\u2013property relationship analysis of blood cancer drugs","volume":"138","author":"Mahboob","year":"2023","journal-title":"Eur. Phys. J. Plus"},{"key":"B28","doi-asserted-by":"publisher","first-page":"e25908","DOI":"10.1016\/j.heliyon.2024.e25908","article-title":"On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model","volume":"10","author":"Mahboob","year":"2024","journal-title":"Heliyon"},{"key":"B29","doi-asserted-by":"publisher","first-page":"1064","DOI":"10.22034\/ECC.2020.251927.1083","article-title":"Computing metric and partition dimension of tessellation of plane by boron nanosheets","volume":"2","author":"Mohammed","year":"2020","journal-title":"Eurasian Chem. Commun."},{"key":"B30","doi-asserted-by":"publisher","first-page":"7700","DOI":"10.33263\/BRIAC111.77007711","article-title":"Multiplicative degree based topological indices of nanostar dendrimers","volume":"11","author":"Mondal","year":"2021","journal-title":"Biointerface Research Applied Chemistry"},{"key":"B31","doi-asserted-by":"publisher","first-page":"528","DOI":"10.1007\/s11894-008-0098-4","article-title":"Pharmacology of proton pump inhibitors","volume":"10","author":"Moo Shin","year":"2008","journal-title":"Curr. Gastroenterology Reports"},{"key":"B32","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1007\/s11227-026-08347-2","article-title":"Mathematical quantification of nanostructures using degree-based reduced reverse indices: Mm hassan et al","volume":"82","author":"Mudassar Hassan","year":"2026","journal-title":"J. Supercomput."},{"key":"B33","doi-asserted-by":"publisher","first-page":"323","DOI":"10.1140\/epjp\/s13360-023-03920-7","article-title":"Multiplicative versus scalar multiplicative degree based descriptors in qsar\/qspr studies and their comparative analysis in entropy measures","volume":"138","author":"Paul","year":"2023","journal-title":"Eur. Phys. J. Plus"},{"key":"B34","doi-asserted-by":"publisher","first-page":"2550155","DOI":"10.1142\/s0217984925501556","article-title":"Molecular descriptor-based qspr analysis of physicochemical properties in neuromuscular drugs","volume":"39","author":"Paul","year":"2025","journal-title":"Mod. Phys. Lett. B"},{"key":"B35","doi-asserted-by":"publisher","first-page":"3965","DOI":"10.1038\/s41598-025-88419-0","article-title":"On qspr analysis of pulmonary cancer drugs using python-driven topological modeling","volume":"15","author":"Qin","year":"2025","journal-title":"Sci. Rep."},{"key":"B36","doi-asserted-by":"publisher","first-page":"1067874","DOI":"10.3389\/fchem.2022.1067874","article-title":"Expected value of first zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network","volume":"10","author":"Raza","year":"","journal-title":"Front. Chem."},{"key":"B37","doi-asserted-by":"publisher","first-page":"13371","DOI":"10.1021\/acsomega.3c00825","article-title":"Topological entropy characterization, NMR and ESR spectral patterns of coronene-based transition metal organic frameworks","volume":"8","author":"Raza","year":"","journal-title":"ACS Omega"},{"key":"B38","doi-asserted-by":"publisher","first-page":"9479","DOI":"10.1080\/10406638.2022.2164315","article-title":"Topological indices and QSPR analysis of NSAID drugs","volume":"43","author":"Rosalind Mary Gnanaraj","year":"2023","journal-title":"Polycycl. Aromat. Compd."},{"key":"B39","doi-asserted-by":"publisher","first-page":"2","DOI":"10.1111\/j.1365-2036.2006.02943.x","article-title":"The clinical pharmacology of proton pump inhibitors","volume":"23","author":"Sachs","year":"2006","journal-title":"Alimentary Pharmacology & Therapeutics"},{"key":"B40","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1140\/epjp\/s13360-021-02074-8","article-title":"M-polynomial and neighborhood M-polynomial methods for topological indices of porous graphene","volume":"136","author":"Shanmukha","year":"2021","journal-title":"Eur. Physical Journal Plus"},{"key":"B41","doi-asserted-by":"publisher","first-page":"e0317507","DOI":"10.1371\/journal.pone.0317507","article-title":"Innovative approaches in qspr modelling using topological indices for the development of cancer treatments","volume":"20","author":"Shi","year":"2025","journal-title":"PloS One"},{"key":"B42","doi-asserted-by":"publisher","first-page":"116897","DOI":"10.1016\/j.chaos.2025.116897","article-title":"Analytical study of resistance distance and kirchhoff index under edge perturbations in weighted graphs","volume":"199","author":"Shoaib Sardar","year":"2025","journal-title":"Chaos, Solit. & Fractals"},{"key":"B43","doi-asserted-by":"publisher","first-page":"25","DOI":"10.1140\/epje\/s10189-025-00491-6","article-title":"Improved qsar methods for predicting drug properties utilizing topological indices and machine learning models","volume":"48","author":"Shoaib Sardar","year":"2025","journal-title":"Eur. Phys. J. E"},{"key":"B44","doi-asserted-by":"publisher","first-page":"27","DOI":"10.5009\/gnl15502","article-title":"25 years of proton pump inhibitors: a comprehensive review","volume":"11","author":"Strand","year":"2017","journal-title":"Gut Liver"},{"key":"B45","first-page":"273","article-title":"Proton pump inhibitors: an update","volume":"66","author":"Vanderhoff","year":"2002","journal-title":"Am. Family Physician"},{"key":"B46","doi-asserted-by":"publisher","first-page":"866","DOI":"10.1080\/10406638.2020.1753221","article-title":"On degree based topological properties of two carbon nanotubes","volume":"42","author":"Zhang","year":"2022","journal-title":"Polycycl. Aromat. Compd."},{"key":"B47","doi-asserted-by":"publisher","first-page":"3594","DOI":"10.3934\/mbe.2023167","article-title":"A study on anti-malaria drugs using degree-based topological indices through QSPR analysis","volume":"20","author":"Zhang","year":"2023","journal-title":"Math. Biosci. Eng."},{"key":"B48","doi-asserted-by":"publisher","first-page":"1055","DOI":"10.1007\/s11696-023-03143-1","article-title":"The study of curve fitting models to analyze some degree-based topological indices of certain anti-cancer treatment","volume":"78","author":"Zhang","year":"2024","journal-title":"Chem. Pap."}],"container-title":["Frontiers in Chemistry"],"original-title":[],"link":[{"URL":"https:\/\/www.frontiersin.org\/articles\/10.3389\/fchem.2026.1896796\/full","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T05:35:36Z","timestamp":1786426536000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.frontiersin.org\/articles\/10.3389\/fchem.2026.1896796\/full"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,11]]},"references-count":48,"alternative-id":["10.3389\/fchem.2026.1896796"],"URL":"https:\/\/doi.org\/10.3389\/fchem.2026.1896796","relation":{},"ISSN":["2296-2646"],"issn-type":[{"value":"2296-2646","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,11]]},"article-number":"1896796"}}