Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Accepted on 03 Nov 2025

Deep Learning-Guided Discovery of Selective JAK2-JH2 Allosteric Inhibitors: Integration of MLP Predictive Modeling, BREED-Based Library Design, and Computational Validation

in Theoretical and Computational Chemistry

Mebarka Ouassaf
afaf zekri
Shafi Ullah Khan
Kannan RR Rengasamy
Bader Y Alhatlani

Frontiers in Chemistry

Original Research

Published on 31 Oct 2025

Catalytic hydrogenation of alkyne with planar tetracoordinate carbon in CAl3MgH2¯ system

in Theoretical and Computational Chemistry

Abdul Hamid Malhan
Krishnan Thirumoorthy

Frontiers in Chemistry

doi 10.3389/fchem.2025.1672968

497 views

Original Research

Published on 29 Oct 2025

Topological insights into breast cancer drugs: a QSPR approach using resolving topological indices

in Theoretical and Computational Chemistry

E. Pandeeswari
J. Ravi Sankar

Frontiers in Chemistry

doi 10.3389/fchem.2025.1710442

666 views

Original Research

Published on 28 Oct 2025

Quantitative structure–property relationship modeling and ranking of necrotizing fasciitis drugs via degree-based topological indices

in Theoretical and Computational Chemistry

A. Joy Prisca
B. Jaganathan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1668093

1,154 views

Original Research

Published on 27 Oct 2025

A rapid approach for discriminating Ganoderma species using attenuated total reflectance–Fourier transform infrared (ATR-FTIR) spectroscopy integrated with chemometric analysis and convolutional neural network (CNN)

in Theoretical and Computational Chemistry

Sze Yun Chen
Chi Yuan Low
Jun Yang Loh
Wan Yin Tew
Li Yun Ouyang
Peng Shun Ong
Chong Seng Yan
Hui Wei Loh
Ying Chen
Wei Xu

Frontiers in Chemistry

doi 10.3389/fchem.2025.1655760

586 views

Original Research

Accepted on 20 Oct 2025

Synthesis, structural characterization, spectroscopic analyses, DFT-modeling, and RDG-NCI assessment of 4-dimethylaminopyridinium dihydrogen monophosphate

in Theoretical and Computational Chemistry

Lelfia Guelmami
Mondher Dhifet
Khadija Zaki
Norah Alwadai
Hammadi Khmissi
Mohamed Bouzidi
Gassoumi Bouzid
Mohammed BOUACHRINE

Frontiers in Chemistry

235 views

Original Research

Published on 15 Oct 2025

On computation of information entropy measures for certain fractal molecular architectures

in Theoretical and Computational Chemistry

S. Roy
P. Noah Antony Daniel Renai
K. Jyothish

Frontiers in Chemistry

doi 10.3389/fchem.2025.1677841

1,148 views

Original Research

Published on 02 Oct 2025

Computational insights into novel inhibitors: virtual screening of small molecules against human carbonic anhydrase II

in Theoretical and Computational Chemistry

Sermarajan Arunachalam
Balamurali M. M.
Ramachandran Gnanasekaran

Frontiers in Chemistry

doi 10.3389/fchem.2025.1627793

15,453 views

Original Research

Published on 19 Sep 2025

Integrated analysis of stem cell-related genes shared between type 2 diabetes mellitus and sepsis

in Theoretical and Computational Chemistry

Yubo Wang
Xinhai Jiang
Xiaohan Song
Zhijie Ma
Yan Wang

Frontiers in Chemistry

doi 10.3389/fchem.2025.1666651

2,834 views

Correction

Published on 17 Sep 2025

Correction: Investigation of the mechanism of Xiaoyin Jiedu Yin in the treatment of psoriasis based on bioinformatics, machine learning

in Theoretical and Computational Chemistry

Ru-Nan Fang
Yang Zhou
Yang Shen
Yuan Sun
Jian-Hong Li

Frontiers in Chemistry

doi 10.3389/fchem.2025.1685169

2,124 views

Original Research

Published on 08 Sep 2025

Investigating the heavy metal (Hg, Cd, Pb, Cr, As) binding affinity and sensing capability of 2-((2-(hydroxymethyl)quinolin-8-yl)oxy)-N-(quinolin-8-yl)acetamide

in Theoretical and Computational Chemistry

Qianru Li
Shuting Jing
Liping He
Xianghe Kong
Wenbo Lan
Xiaofeng Wang

Frontiers in Chemistry

doi 10.3389/fchem.2025.1665073

2,250 views

Original Research

Published on 04 Sep 2025

Sodium carbonate and sodium silicate promote the Ca-montmorillonite: the nucleation, stabilization and hydrophilicity mechanisms

in Theoretical and Computational Chemistry

Chenglong Yin
Jin Huang
Shao-yu Deng
Chong Ma
Yong Peng

Frontiers in Chemistry

doi 10.3389/fchem.2025.1646971

2,013 views

Original Research

Published on 18 Aug 2025

QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices

in Theoretical and Computational Chemistry

C. Yogalakshmi
B. J. Balamurugan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1599715

4,946 views

Original Research

Published on 04 Aug 2025

Multifractal based topological characterization of perovskite crystal and predictive analysis on its physical properties

in Theoretical and Computational Chemistry

K. Yogalakshmi
D. Easwaramoorthy

Frontiers in Chemistry

doi 10.3389/fchem.2025.1639522

1,592 views

Correction

Published on 29 Jul 2025

Correction: Integrative computational approaches identify haptoglobin inhibitors to modulate erythrocyte sedimentation rate in trauma-linked inflammatory and haematological malignancies

in Theoretical and Computational Chemistry

Abdulaziz H. Al Khzem
Shaban Ahmad

Frontiers in Chemistry

doi 10.3389/fchem.2025.1662748

857 views

Original Research

Published on 25 Jul 2025

Theoretical laser cooling feasibility study of ZrH molecule at the fine structure level

in Theoretical and Computational Chemistry

Ghina Chamieh
Lokman Awad
Nayla El-Kork
Mahmoud Korek

Frontiers in Chemistry

doi 10.3389/fchem.2025.1603873

1,123 views