QSPR analysis of some novel drugs used in blood cancer treatment via degree based topological indices and regression models

S Zaman, HSA Yaqoob, A Ullah… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Topological indices (TIs) have several biological applications in the treatment of blood
cancer. TIs can be used to predict the efficacy of drugs in cancer treatment by providing …

[HTML][HTML] Structure-property modeling for thermodynamic properties of benzenoid hydrocarbons by temperature-based topological indices

S Hayat, A Khan, K Ali, JB Liu - Ain Shams Engineering Journal, 2024 - Elsevier
Quantitative structure-property relationship (QSPR) modeling employs contemporary
mathematical tools to predict physicochemical, thermodynamic and biological properties of …

Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons

M Arockiaraj, D Paul, J Clement, S Tigga… - SAR and QSAR in …, 2023 - Taylor & Francis
The physicochemical characteristics of polycyclic aromatic compounds critical to
environmental modelling such as octanol partition coefficients, solubility, lipophilicity …

Mathematical analysis and molecular descriptors of two novel metal–organic models with chemical applications

S Zaman, M Jalani, A Ullah, W Ahmad, G Saeedi - Scientific Reports, 2023 - nature.com
Abstract Metal–Organic Networks (MONs) are made by chemical molecules that contain
metal ions and organic ligands. A crystalline porous solid called Metal–Organic Networks …

Derivation of mathematical closed form expressions for certain irregular topological indices of 2D nanotubes

A Ullah, S Zaman, A Hussain, A Jabeen, MB Belay - Scientific Reports, 2023 - nature.com
A numeric quantity that characterizes the whole structure of a network is called a topological
index. In the studies of QSAR and QSPR, the topological indices are utilized to predict the …

Computation of some important degree-based topological indices for γ-graphyne and Zigzag graphyne nanoribbon

A Hakeem, A Ullah, S Zaman - Molecular Physics, 2023 - Taylor & Francis
Topological indices serve as mathematical tools for characterising the molecular structure of
a compound, and are useful to anticipate its properties. Actually, these are quantitative …

Predictive potential of K‐Banhatti and Zagreb type molecular descriptors in structure–property relationship analysis of some novel drug molecules

A Ullah, S Jabeen, S Zaman, A Hamraz… - Journal of the …, 2024 - Wiley Online Library
Topological indices (TIs) can be used to forecast molecules' biological activity,
physicochemical features, and toxicity. The use of topological indices and regression …

Network‐Based Modeling of the Molecular Topology of Fuchsine Acid Dye with Respect to Some Irregular Molecular Descriptors

A Ullah, Shamsudin, S Zaman, A Hamraz… - Journal of …, 2022 - Wiley Online Library
Fuchsine acid is one of the supramolecular dyes used in Masson's trichrome stain and has
enormous applications in histology. It is also used in Van Gieson's method with picric acid to …

Mathematical modeling and topological graph description of dominating David derived networks based on edge partitions

S Zaman, W Ahmed, A Sakeena, KB Rasool… - Scientific Reports, 2023 - nature.com
Chemical graph theory is a well-established discipline within chemistry that employs
discrete mathematics to represent the physical and biological characteristics of chemical …

Computational aspects of two important biochemical networks with respect to some novel molecular descriptors

A Ullah, Z Bano, S Zaman - Journal of Biomolecular Structure and …, 2024 - Taylor & Francis
Quantitative structure-activity relationship (QSAR) represents quantitative correlation of
biological structural features (called as topological indices) and pharmacological activity as …