Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Accepted on 14 May 2025

Design of novel pyrazole and benzofuran-based derivatives as potent acetylcholinesterase inhibitors for Alzheimer's disease management

in Theoretical and Computational Chemistry

Mohamed El fadili
Amine Ez-Zoubi
Mourad Aloui
Somdutt Mujwar
Hatem Abuelizz
Menana Elhalaoui
Adnan Amin

Frontiers in Chemistry

doi 10.3389/fchem.2025.1614462

Original Research

Accepted on 09 May 2025

Stable H-bond networks are crucial for selective CLK1 inhibition: a computational perspective

in Theoretical and Computational Chemistry

Yuzhou Huang
Baichun Hu
Jian Wang
Haihan Liu
Na Duan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1582515

Original Research

Accepted on 08 May 2025

In Silico Molecular Studies of Phosphinogold(I) Thiocarbohydrate Complexes: Insights into Multi-target Anticancer Mechanisms

in Theoretical and Computational Chemistry

Christian Kweku Adokoh
Alkhair Adam Khalil
Isaac Asiamah
James Darkwa

Frontiers in Chemistry

doi 10.3389/fchem.2025.1533026

Original Research

Published on 06 May 2025

Two-dimensional coronene fractals: modified reverse degree indices, comparative analysis of information entropy and predictive modeling of spectral properties

in Theoretical and Computational Chemistry

A. R. Abul Kalaam
A. Berin Greeni

Frontiers in Chemistry

doi 10.3389/fchem.2025.1588942

344 views

Original Research

Published on 02 May 2025

Mathematical modeling and estimation of physicochemical characteristics of pneumonia treatment drugs through a novel approach K-Banhatti topological descriptors

in Theoretical and Computational Chemistry

Abdul Rauf Khan
Ifra Naeem
Fairouz Tchier
Fikadu Tesgera Tolasa
Shahid Hussain

Frontiers in Chemistry

doi 10.3389/fchem.2025.1564809

554 views

Original Research

Published on 29 Apr 2025

Predictive modelling and ranking: Azadirachta indica compounds through indices and multi-criteria decision-making techniques

in Theoretical and Computational Chemistry

D. S. Anuradha
B. Jaganathan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1580267

660 views

Original Research

Accepted on 28 Apr 2025

Inhibitory effect of Fisetin against the aggregation process of E100K SOD1 mutant: Computer-based drug design as a potential therapeutic for ALS disease

in Theoretical and Computational Chemistry

Fatemeh Sadat Seyedi Asl
Nasrin Malverdi
Fatemeh Sadat Ataei Kachouei
Payam Baziyar
Mohsen Nabi-Afjadi

Frontiers in Chemistry

doi 10.3389/fchem.2025.1569777

205 views

Original Research

Published on 04 Apr 2025

Virtual screening and molecular dynamics of anti-Alzheimer compounds from Cardiospermum halicacabum via GC-MS

in Theoretical and Computational Chemistry

Selvan Kaviyarasu
Nallamuthu Padmanaban
Sulekha Khute
Gokhan Zengin
Paranthaman Subash

Frontiers in Chemistry

doi 10.3389/fchem.2025.1586728

952 views

Original Research

Published on 19 Mar 2025

Development of the TSR-based computational method to investigate spike and monoclonal antibody interactions

in Theoretical and Computational Chemistry

Tarikul I. Milon
Titli Sarkar
Yixin Chen
Jordan M. Grider
Feng Chen
Jun-Yuan Ji
Seetharama D. Jois
Konstantin G. Kousoulas
Vijay Raghavan
Wu Xu

Frontiers in Chemistry

doi 10.3389/fchem.2025.1395374

877 views

Original Research

Published on 18 Mar 2025

Predictive modeling of molecular interaction energies using topological and spectral entropies of zeolite AWW

in Theoretical and Computational Chemistry

Pancras Peter
Joseph Clement
Micheal Arockiaraj
Kavin Jacob

Frontiers in Chemistry

doi 10.3389/fchem.2025.1543588

605 views

Original Research

Published on 12 Mar 2025

Cytochrome “nanowires” are physically limited to sub-picoamp currents that suffice for cellular respiration

in Theoretical and Computational Chemistry

Matthew J. Guberman-Pfeffer
Caleb L. Herron

Frontiers in Chemistry

doi 10.3389/fchem.2025.1549441

1,024 views

Original Research

Published on 11 Mar 2025

Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights

in Theoretical and Computational Chemistry

Farouk Boudou
Amal Belakredar
Ahcene Keziz
Huda Alsaeedi
David Cornu
Mikhael Bechelany
Ahmed Barhoum

Frontiers in Chemistry

doi 10.3389/fchem.2025.1555574

969 views

Original Research

Published on 06 Mar 2025

Design and evaluation of novel triazole derivatives as potential anti-gout inhibitors: a comprehensive molecular modeling study

in Theoretical and Computational Chemistry

Mohammed Er-rajy
Mohamed El fadili
Sara Zarougui
Somdutt Mujwar
Mourad Aloui
Mohammed Zerrouk
Belkheir Hammouti
Larbi Rhazi
Rachid Sabbahi
Mohammed M. Alanazi

Frontiers in Chemistry

doi 10.3389/fchem.2025.1518777

2,345 views

Original Research

Accepted on 27 Feb 2025

Identifying DE19725241 as a Novel FTO Potential Inhibitor for Treating Pancreatic Cancer with an Active Learning Model and Molecular Dynamics Simulations based on Chemical Space Library Data

in Theoretical and Computational Chemistry

Yunyun Xu
Yucheng Zhou
Peng Jian

Frontiers in Chemistry

doi 10.3389/fchem.2025.1529278

186 views

Original Research

Published on 25 Feb 2025

NanoAbLLaMA: construction of nanobody libraries with protein large language models

in Theoretical and Computational Chemistry

Xin Wang
Haotian Chen
Bo Chen
Lixin Liang
Fengcheng Mei
Bingding Huang

Frontiers in Chemistry

doi 10.3389/fchem.2025.1545136

1,300 views

Original Research

Published on 18 Feb 2025

Expected values of topological descriptors for possible kink chains of type 2⊤2

in Theoretical and Computational Chemistry

Ruxian Chen
Asima Razzaque
Maham Khalil
Salma Kanwal
Saima Noor
Robina Nazir

Frontiers in Chemistry

doi 10.3389/fchem.2024.1517892

956 views