Frontiers in Chemistry | Theoretical and Computational Chemistry

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

4,067 views
6 citations

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

8,787 views
14 citations

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

4,057 views
3 citations

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

1,880 views
2 citations

Review

Published on 11 Feb 2025

Exploring advanced nanostructures and functional materials for efficient hydrogen storage: a theoretical investigation on mechanisms, adsorption process, and future directions

in Theoretical and Computational Chemistry

Gourhari Jana
Pratim Kumar Chattaraj

Frontiers in Chemistry

doi 10.3389/fchem.2025.1525140

3,607 views
6 citations

Original Research

Published on 05 Feb 2025

Exploring precision therapeutics: computational design of antisense oligonucleotides targeting AXL gene transcripts in multiple sclerosis treatment management

in Theoretical and Computational Chemistry

Bhargav Shreevatsa
Abhigna Nagaraj
Chandan Dharmashekar
Anisha Jain
Bhavana Harendra
Siddesh V. Siddalingegowda
Haneen A. Al-Mazroua
Sheikh F. Ahmad
Shashanka K. Prasad
Chandrashekar Srinivasa

Frontiers in Chemistry

doi 10.3389/fchem.2025.1548269

3,169 views
2 citations

Original Research

Published on 04 Feb 2025

dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors

in Theoretical and Computational Chemistry

Yasser Hayek-Orduz
Dorian Armando Acevedo-Castro
Juan Sebastián Saldarriaga Escobar
Brandon Eli Ortiz-Domínguez
María Francisca Villegas-Torres
Paola A. Caicedo
Álvaro Barrera-Ocampo
Natalie Cortes
Edison H. Osorio
Andrés Fernando González Barrios

Frontiers in Chemistry

doi 10.3389/fchem.2025.1479763

5,167 views
4 citations

Original Research

Published on 17 Jan 2025

Computational measures of irregularity molecular descriptors of octahedral and icosahedral networks

in Theoretical and Computational Chemistry

Xiujun Zhang
Hafiz Mutee ur Rehman
M. Mobeen Munir

Frontiers in Chemistry

doi 10.3389/fchem.2024.1485184

1,447 views

Original Research

Published on 16 Jan 2025

Therapeutic potential of Curcuma longa against monkeypox: antioxidant, anti-inflammatory, and computational insights

in Theoretical and Computational Chemistry

Farouk Boudou
Amal Belakredar
Ahcen Keziz
Linda Aissani
Huda Alsaeedi
David Cronu
Mikhael Bechelany
Ahmed Barhoum

Frontiers in Chemistry

doi 10.3389/fchem.2024.1509913

3,204 views
5 citations

Original Research

Published on 14 Jan 2025

Mathematical model and stability of SWCNT- and MWCNT-based nanofluid flow with thermal and chemically reactive effects inside a porous vertical cone

in Theoretical and Computational Chemistry

Haihua Xu
Fuad A. Awwad
Emad A. A. Ismail
Waris Khan

Frontiers in Chemistry

doi 10.3389/fchem.2024.1463778

1,575 views
4 citations

Original Research

Published on 20 Dec 2024

A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks

in Theoretical and Computational Chemistry

Zahid Raza
Micheal Arockiaraj
Aravindan Maaran
Arul Jeya Shalini

Frontiers in Chemistry

doi 10.3389/fchem.2024.1511678

1,835 views
4 citations

Original Research

Published on 19 Dec 2024

New reverse sum Revan indices for physicochemical and pharmacokinetic properties of anti-filovirus drugs

in Theoretical and Computational Chemistry

W. Tamilarasi
B. J. Balamurugan

Frontiers in Chemistry

doi 10.3389/fchem.2024.1486933

2,320 views
5 citations

Original Research

Published on 16 Dec 2024

Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism

in Theoretical and Computational Chemistry

Yuan Xue
Carrie Salmon
Valentin Gogonea

Frontiers in Chemistry

doi 10.3389/fchem.2024.1486175

1,391 views

Original Research

Published on 11 Dec 2024

Electronic structure of metal oxide dications with ammonia ligands and their reactivity towards the selective conversion of methane to methanol

in Theoretical and Computational Chemistry

Emily E. Claveau
Evangelos Miliordos

Frontiers in Chemistry

doi 10.3389/fchem.2024.1508515

1,574 views
2 citations

Original Research

Published on 05 Dec 2024

Incorporation of charge discreteness and ion correlations into lattice models of ionic liquids

in Theoretical and Computational Chemistry

Guilherme Volpe Bossa
Sylvio May

Frontiers in Chemistry

doi 10.3389/fchem.2024.1502840

1,528 views
2 citations

Original Research

Published on 29 Nov 2024

Prostruc: an open-source tool for 3D structure prediction using homology modeling

in Theoretical and Computational Chemistry

Shivani V. Pawar
Wilson Sena Kwaku Banini
Musa Muhammad Shamsuddeen
Toheeb A. Jumah
Nigel N. O. Dolling
Abdulwasiu Tiamiyu
Olaitan I. Awe

Frontiers in Chemistry

doi 10.3389/fchem.2024.1509407

6,134 views
5 citations

Original Research

Published on 28 Nov 2024

Phytochemical profiling and in silico evaluation of Artemisia absinthium compounds targeting Leishmania N-myristoyltransferase: molecular docking, drug-likeness, and toxicity analyses

in Theoretical and Computational Chemistry

Farouk Boudou
Amal Belakredar
Alaeddine Berkane
Ahcen Keziz
Huda Alsaeedi
David Cornu
Mikhael Bechelany
Ahmed Barhoum

Frontiers in Chemistry

doi 10.3389/fchem.2024.1508603

2,973 views
10 citations

Original Research

Published on 25 Nov 2024

Computational modeling of cyclotides as antimicrobial agents against Neisseria gonorrhoeae PorB porin protein: integration of docking, immune, and molecular dynamics simulations

in Theoretical and Computational Chemistry

Muzamal Hussain
Nazia Kanwal
Alishba Jahangir
Nouman Ali
Nimra Hanif
Obaid Ullah

Frontiers in Chemistry

doi 10.3389/fchem.2024.1493165

4,219 views
16 citations

Original Research

Published on 25 Nov 2024

Screening, optimization, and ADMET evaluation of HCJ007 for pancreatic cancer treatment through active learning and dynamics simulation

in Theoretical and Computational Chemistry

YunYun Xu
Qiang Wang
GaoQiang Xu
YouJian Xu
YiPing Mou

Frontiers in Chemistry

doi 10.3389/fchem.2024.1482758

1,959 views
1 citation

Original Research

Published on 06 Nov 2024

Molecular properties of a triazole–Ce(III) complex with antioxidant activity: structure, spectroscopy, and relationships with related derivatives. Influence of the ligands in the complex

in Theoretical and Computational Chemistry

M. Alcolea Palafox
Nataliya P. Belskaya
Lozan Todorov
Nadya Hristova-Avakumova
Irena P. Kostova

Frontiers in Chemistry

doi 10.3389/fchem.2024.1450106

4,001 views
1 citation

Original Research

Published on 31 Oct 2024

Predicting the solubility of CO2 and N2 in ionic liquids based on COSMO-RS and machine learning

in Theoretical and Computational Chemistry

Hongling Qin
Ke Wang
Xifei Ma
Fangfang Li
Yanrong Liu
Xiaoyan Ji

Frontiers in Chemistry

doi 10.3389/fchem.2024.1480468

3,995 views
8 citations

Review

Published on 11 Oct 2024

Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review

in Theoretical and Computational Chemistry

Ming Sheng
Suqin Wang
Hui Zhu
Zhuang Liu
Guangtao Zhou

Frontiers in Chemistry

doi 10.3389/fchem.2024.1468434

3,819 views
9 citations

Mini Review

Published on 09 Oct 2024

How to simulate dissociative chemisorption of methane on metal surfaces

in Theoretical and Computational Chemistry

Nick Gerrits

Frontiers in Chemistry

doi 10.3389/fchem.2024.1481235

1,761 views
1 citation

Original Research

Published on 25 Sep 2024

Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction

in Theoretical and Computational Chemistry

A. R. Abul Kalaam
A. Berin Greeni
Micheal Arockiaraj

Frontiers in Chemistry

doi 10.3389/fchem.2024.1470231

2,596 views
10 citations

526 articles

articles

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

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

NanoAbLLaMA: construction of nanobody libraries with protein large language models

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

Exploring advanced nanostructures and functional materials for efficient hydrogen storage: a theoretical investigation on mechanisms, adsorption process, and future directions

Exploring precision therapeutics: computational design of antisense oligonucleotides targeting AXL gene transcripts in multiple sclerosis treatment management

dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors

Computational measures of irregularity molecular descriptors of octahedral and icosahedral networks

Therapeutic potential of Curcuma longa against monkeypox: antioxidant, anti-inflammatory, and computational insights

Mathematical model and stability of SWCNT- and MWCNT-based nanofluid flow with thermal and chemically reactive effects inside a porous vertical cone

A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks

New reverse sum Revan indices for physicochemical and pharmacokinetic properties of anti-filovirus drugs

Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism

Electronic structure of metal oxide dications with ammonia ligands and their reactivity towards the selective conversion of methane to methanol

Incorporation of charge discreteness and ion correlations into lattice models of ionic liquids

Prostruc: an open-source tool for 3D structure prediction using homology modeling

Phytochemical profiling and in silico evaluation of Artemisia absinthium compounds targeting Leishmania N-myristoyltransferase: molecular docking, drug-likeness, and toxicity analyses

Computational modeling of cyclotides as antimicrobial agents against Neisseria gonorrhoeae PorB porin protein: integration of docking, immune, and molecular dynamics simulations

Screening, optimization, and ADMET evaluation of HCJ007 for pancreatic cancer treatment through active learning and dynamics simulation

Molecular properties of a triazole–Ce(III) complex with antioxidant activity: structure, spectroscopy, and relationships with related derivatives. Influence of the ligands in the complex

Predicting the solubility of CO2 and N2 in ionic liquids based on COSMO-RS and machine learning

Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review

How to simulate dissociative chemisorption of methane on metal surfaces

Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction