Shamaila Yousaf

Ranking neurotransmitters with precision: a multi-criteria approach using topological indices

Shamaila Yousaf, Momina Rehman, Akhlaq Ahmad Bhatti, Keneni Abera Tola

In this article, we provide a unique framework for precisely ranking neurotransmitters by combining Multi-Criteria Decision-Making (MCDM) approaches with topological indices obtained from their molecular structures. Topological indices, which are quantitative descriptors of molecular graphs, were used to determine the structural and …

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Predicting fuzzy topological indices from crisp indices in hexagonal and honeycomb networks using linear regression

Jie Qin, Shamaila Yousaf, Mamoona Waris, Anisa Naeem et autres

Classical (crisp) graph models fail to capture uncertainty inherent in real-world networks, whereas fuzzy topological indices provide a richer description but are computationally expensive. This study investigates whether fuzzy topological indices can be accurately predicted from their crisp counterparts using machine learning. …

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Integrating topological indices and multi-criteria decision making for systematic ranking of antihistamines

Huang Wei, Shamaila Yousaf, Momina Rehman, Zaryab Afzal et autres

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Computational analysis of metal organic framework and covalent organic framework using degree based topological indices with QSPR validation

Yaoyao Tu, Shamaila Yousaf, Saira Tariq, Ferdous M. O. Tawfiq et autres

Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) are two prominent classes of porous materials with exceptional properties for applications in gas storage, catalysis, and drug delivery, owing to their high surface areas and tunable structures. This study presents a computational analysis …

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An integrative MCDM framework using topological indices for ranking vitamins based on solubility properties

Guoping Zhang, Yali Li, Shamaila Yousaf, Adnan Aslam

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Predicting flavonoid physicochemical properties using topological indices and regression modeling

Huili Li, Shamaila Yousaf, Komal Shahzadi, Sobhy Mostafa Ibrahim et autres

Flavonoids, a diverse class of polyphenolic phytochemicals, exhibit multifaceted biological activities critical to human health. This study leverages degree-based topological indices (TIs) to predict six physicochemical properties of sixty flavonoids using linear, quadratic, and logarithmic regression models. Statistical validation via correlation coefficients …

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QSPR modeling of physicochemical properties in atmospheric photo-oxidized indole derivatives: integrating topological indices with linear, quadratic, and logarithmic regression

Wei Dong Huang, Shamaila Yousaf, Fozia Bibi, Sobhy Mostafa Ibrahim et autres

Abstract This study bridges graph-theoretical methods and computational physics by evaluating degree-based topological indices for sixteen indole derivatives-indole, 2-Formylformanilide, indoxyl, isatin, anthranilic acid, isatoic anhydride, indigo dye, indirubin, tryptanthrin, indoxyl red, 1H-indole-4-amine, 2-methyl-1H-Indole, 2-phynel-1H-indole, 1H-indole-6-carbaldehydel, 1h-indole-3-carbaldehyde, and 5-chloro-1h-indole to predict their physicochemical …

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Topological analysis and predictive modeling of amino acid structures with implications for bioinformatics and structural biology

Huili Li, Anisa Naeem, Shamaila Yousaf, Adnan Aslam et autres

Amino acids, as the fundamental constituents of proteins and enzymes, play a vital role in various biological processes. Amino acids such as histidine, cysteine, and methionine are known to coordinate with metal ions in proteins and enzymes, playing critical roles in their …

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Predictive modeling of physical properties in silane compounds using topological descriptors: A computational approach

Xiujun Zhang, Shamaila Yousaf, Komal Shahzadi, Sobhy Mostafa Ibrahim et autres

Abstract Silane compounds are a class of chemical compounds composed of silicon (Si) and hydrogen (H), characterized by the general formula SiH 4 − x R x {{\rm{SiH}}}_{4-x}{R}_{x} , where R R represents various organic groups. The simplest member of this family …

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Analyzing topological descriptors of guar gum and its derivatives for predicting physical properties in carbohydrates

Xiujun Zhang, Shamaila Yousaf, Anisa Naeem, Ferdous M. O. Tawfiq et autres

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Utilizing topological indices in QSPR modeling to identify non-cancer medications with potential anti-cancer properties: a promising strategy for drug repurposing

Shamaila Yousaf, Komal Shahzadi

The exploration of non-cancer medications with potential anti-cancer activity offers a promising avenue for drug repurposing, accelerating the development of new oncological therapies. This study employs Quantitative Structure-Property Relationship (QSPR) modeling to identify and predict the anti-cancer efficacy of various non-cancer drugs, …

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Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

Waheed Khalid, Shamaila Yousaf

This study investigates the quantitative structure–property relationship (QSPR) modeling of guar gum biomolecules, focusing on their structural parameters. Guar gum, a polysaccharide with diverse industrial applications, exhibits various properties such as viscosity, solubility, and emulsifying ability, which are influenced by its molecular …

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