Frontiers in Chemistry | Theoretical and Computational Chemistry

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

2,926 views
4 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

1,420 views
3 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

1,656 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

2,096 views
3 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

1,236 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

1,402 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

1,374 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

5,430 views
4 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

2,652 views
9 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

1,676 views
1 citation

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

3,424 views
14 citations

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

3,759 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

3,443 views
5 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

3,331 views
6 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

1,533 views

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

2,413 views
9 citations

Original Research

Published on 05 Sep 2024

Enhancing the high-spin reactivity in C–H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8

in Theoretical and Computational Chemistry

Dongxiao Yue
Hajime Hirao

Frontiers in Chemistry

doi 10.3389/fchem.2024.1471741

2,365 views
6 citations

Original Research

Published on 02 Sep 2024

Computational identification and analysis of CNP0269688 as a natural product inhibitor disrupting the interaction between the HIV matrix domain and tRNA

in Theoretical and Computational Chemistry

Chengjie Xu
Songtao Wu
Pengju Liu
Yao Huang
Yuchao Chen
Guoping Ding
Shengnan Jia

Frontiers in Chemistry

doi 10.3389/fchem.2024.1450339

1,681 views
6 citations

Original Research

Published on 08 Aug 2024

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

in Theoretical and Computational Chemistry

Shamaila Yousaf
Komal Shahzadi

Frontiers in Chemistry

doi 10.3389/fchem.2024.1410882

2,436 views
5 citations

Original Research

Published on 01 Aug 2024

Pressure induced mechanical, elastic, and optoelectronic characteristics of Cd0.75Zn0.25Se alloy

in Theoretical and Computational Chemistry

Muhammad Aamir Iqbal
Saher Javeed
Sunila Bakhsh
Iván D. Arellano-Ramírez
Muhammad Khalid
Kareem Morsy
Ali A. Shati
Jeong Ryeol Choi

Frontiers in Chemistry

doi 10.3389/fchem.2024.1405315

1,839 views
2 citations

Original Research

Published on 30 Jul 2024

In silico studies on leishmanicide activity of limonoids and fatty acids from Carapa guianensis Aubl

in Theoretical and Computational Chemistry

Renilson Castro de Barros
Renato Araujo da Costa
Suelem Daniella Pinho Farias
Kelly Cristina Oliveira de Albuquerque
Andrey Moacir R. Marinho
Marliane Batista Campos
Patrícia Santana Barbosa Marinho
Maria Fani Dolabela

Frontiers in Chemistry

doi 10.3389/fchem.2024.1394126

2,617 views
1 citation

Original Research

Published on 30 Jul 2024

Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach

in Theoretical and Computational Chemistry

Ahmed H. Bakheit
Tanveer A. Wani
Abdulrahman A. Al-Majed
Hamad M. Alkahtani
Manal M. Alanazi
Fahad Rubayyi Alqahtani
Seema Zargar

Frontiers in Chemistry

doi 10.3389/fchem.2024.1443718

6,383 views
12 citations

Original Research

Published on 25 Jul 2024

Trapping the substrate radical of heme synthase AhbD

in Theoretical and Computational Chemistry

Lorenz Heidinger
Isabelle Fix
Thorsten Friedrich
Gunhild Layer

Frontiers in Chemistry

doi 10.3389/fchem.2024.1430796

1,899 views
1 citation

Original Research

Published on 25 Jul 2024

Synthesis and characterization of gold(I) thiolate derivatives and bimetallic complexes for HIV inhibition

in Theoretical and Computational Chemistry

Christian K. Adokoh
Akwasi Boadu
Isaac Asiamah
Clement Agoni

Frontiers in Chemistry

doi 10.3389/fchem.2024.1424019

2,163 views

518 articles

articles

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

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

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

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

Enhancing the high-spin reactivity in C–H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8

Computational identification and analysis of CNP0269688 as a natural product inhibitor disrupting the interaction between the HIV matrix domain and tRNA

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

Pressure induced mechanical, elastic, and optoelectronic characteristics of Cd0.75Zn0.25Se alloy

In silico studies on leishmanicide activity of limonoids and fatty acids from Carapa guianensis Aubl

Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach

Trapping the substrate radical of heme synthase AhbD

Synthesis and characterization of gold(I) thiolate derivatives and bimetallic complexes for HIV inhibition