Frontiers in Chemistry | Theoretical and Computational Chemistry

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

1,309 views
3 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

757 views

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

1,244 views
3 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

1,188 views
1 citation

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

1,719 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

2,024 views

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

1,228 views

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

1,156 views

Original Research

Published on 10 Jul 2024

Exploring the sedative properties of natural molecules from hop cones (Humulus lupulus) as promising natural anxiolytics through GABA receptors and the human serotonin transporter

in Theoretical and Computational Chemistry

Amany Belal
Mohammed S. Elballal
Ahmed A. Al-Karmalawy
Ahmed H. E. Hassan
Eun Joo Roh
Mohammed M. Ghoneim
Mohamed A. M. Ali
Ahmad J. Obaidullah
Jawaher M. Alotaibi
Salwa Shaaban

Frontiers in Chemistry

doi 10.3389/fchem.2024.1425485

1,853 views
2 citations

Original Research

Published on 09 Jul 2024

Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

in Theoretical and Computational Chemistry

Waheed Khalid
Shamaila Yousaf

Frontiers in Chemistry

doi 10.3389/fchem.2024.1410876

834 views
2 citations

Original Research

Published on 21 Jun 2024

Modeling and validation of drug release kinetics using hybrid method for prediction of drug efficiency and novel formulations

in Theoretical and Computational Chemistry

Saad M. Alshahrani
Hadil Faris Alotaibi
Mohammed Alqarni

Frontiers in Chemistry

doi 10.3389/fchem.2024.1395359

1,698 views
2 citations

Original Research

Published on 20 Jun 2024

Domination and power domination in a one-pentagonal carbon nanocone structure

in Theoretical and Computational Chemistry

Shoba Pandian
Mohana N.

Frontiers in Chemistry

doi 10.3389/fchem.2024.1423055

1,332 views

Original Research

Published on 30 May 2024

Unveiling the chemical kinetics of aminomethanol (NH2CH2OH): insights into O.H and O2 photo-oxidation reactions and formamide dominance

in Theoretical and Computational Chemistry

Naga Venkateswara Rao Nulakani
Mohamad Akbar Ali

Frontiers in Chemistry

doi 10.3389/fchem.2024.1407355

2,348 views
1 citation

Original Research

Published on 27 May 2024

Predictive modeling and regression analysis of diverse sulfonamide compounds employed in cancer therapy

in Theoretical and Computational Chemistry

Muhammad Danish
Tehreem Liaquat
Farwa Ashraf
Shahid Zaman

Frontiers in Chemistry

doi 10.3389/fchem.2024.1413850

935 views
2 citations

Original Research

Published on 26 Apr 2024

Analyzing the expected values of neighborhood degree-based topological indices in random cyclooctane chains

in Theoretical and Computational Chemistry

Liang Jing
Shamaila Yousaf
Saira Farhad
Fairouz Tchier
Adnan Aslam

Frontiers in Chemistry

doi 10.3389/fchem.2024.1388097

997 views
1 citation

Original Research

Published on 12 Apr 2024

Study of andrographolide bioactivity against Pseudomonas aeruginosa based on computational methodology and biochemical analysis

in Theoretical and Computational Chemistry

Lihui He
Lai Song
Xuanhao Li
Shibo Lin
Guodong Ye
Huanxiang Liu
Xiaotian Zhao

Frontiers in Chemistry

doi 10.3389/fchem.2024.1388545

1,769 views