Dft Studies | List of Frontiers open access articles

Original Research

Published on 13 Aug 2018

DFT Studies on Ni-Mediated C–F Cleavage for the Synthesis of Cyclopentadiene Derivatives

in Organic Chemistry

Wen-Jie Chen
Ruo-Nan Xu
Weimin Lin
Xuejiao Sun
Bin Wang
Qi-Hui Wu
Xin Huang

Frontiers in Chemistry

doi 10.3389/fchem.2018.00319

5,665 views
8 citations

Original Research

Published on 02 Feb 2021

Lansoprazole-Based Colorimetric Chemosensor for Efficient Binding and Sensing of Carbonate Ion: Spectroscopy and DFT Studies

in Organic Chemistry

Mahdieh Darroudi
Ghodsi Mohammadi Ziarani
Shahriyar Bahar
Jahan B. Ghasemi
Alireza Badiei

Frontiers in Chemistry

doi 10.3389/fchem.2020.626472

6,196 views
25 citations

Original Research

Published on 08 Oct 2024

Computational exploration of acefylline derivatives as MAO-B inhibitors for Parkinson’s disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches

in Medicinal and Pharmaceutical Chemistry

Ali Irfan
Ameer Fawad Zahoor
Yassir Boulaamane
Sadia Javed
Huma Hameed
Amal Maurady
Muhammed Tilahun Muhammed
Sajjad Ahmad
Aamal A. Al-Mutairi
Irum Shahzadi

Frontiers in Chemistry

doi 10.3389/fchem.2024.1449165

5,519 views
1 citation

Original Research

Published on 26 Jun 2025

A novel thiazole-sulfonamide hybrid molecule as a promising dual tubulin/carbonic anhydrase IX inhibitor with anticancer activity

in Medicinal and Pharmaceutical Chemistry

Hussam Elddin Nabeih Khasawneh
Elryah I. Ali
Ranya Mohammed Elmagzoub
Raed Fanoukh Aboqader Al-Aouadi
Wesam Taher Almagharbeh
Ghallab Alotaibi
Stefan Bräse
Abdullah Alkhammash

Frontiers in Chemistry

doi 10.3389/fchem.2025.1606848

4,240 views
2 citations

Original Research

Published on 09 Jul 2020

Di- and Tri-nuclear VIII and CrIII Complexes of Dipyridyltriazoles: Ligand Rearrangements, Mixed Valency and Ferromagnetic Coupling

in Inorganic Chemistry

Julia Rinck
Jonathan A. Kitchen
Anthony B. Carter
Yanhua Lan
Christopher E. Anson
Karin Fink
Sally Brooker
Annie K. Powell

Frontiers in Chemistry

doi 10.3389/fchem.2020.00540

4,841 views
1 citation

Original Research

Published on 26 Jan 2023

In vitro contraceptive activities, molecular docking, molecular dynamics, MM-PBSA, non-covalent interaction and DFT studies of bioactive compounds from Aegle marmelos. Linn., leaves

in Supramolecular Chemistry

Prasanth Gunasekaran
Yogaswaran Velmurugan
David Stephen Arputharaj
Jose Kavitha Savaridasson
Madhukar Hemamalini
Rajakannan Venkatachalam

Frontiers in Chemistry

doi 10.3389/fchem.2023.1096177

5,181 views
13 citations

Original Research

Published on 08 Feb 2024

Exploration of commercial cyclen-based chelators for mercury-197 m/g incorporation into theranostic radiopharmaceuticals

in Inorganic Chemistry

Parmissa Randhawa
Imma Carbo-Bague
Patrick R. W. J. Davey
Shaohuang Chen
Helen Merkens
Carlos F. Uribe
Chengcheng Zhang
Marianna Tosato
François Bénard
Valery Radchenko

Frontiers in Chemistry

doi 10.3389/fchem.2024.1292566

6,058 views
8 citations

Original Research

Published on 05 Apr 2024

Exploring theophylline-1,2,4-triazole tethered N-phenylacetamide derivatives as antimicrobial agents: unraveling mechanisms via structure-activity relationship, in vitro validation, and in silico insights

in Medicinal and Pharmaceutical Chemistry

Sadaf Saeed
Irum Shahzadi
Ameer Fawad Zahoor
Aamal A. Al-Mutairi
Shagufta Kamal
Shah Faisal
Ali Irfan
Sami A. Al-Hussain
Muhammed Tilahun Muhammed
Magdi E. A. Zaki

Frontiers in Chemistry

doi 10.3389/fchem.2024.1372378

9,006 views
4 citations

Articles

DFT Studies on Ni-Mediated C–F Cleavage for the Synthesis of Cyclopentadiene Derivatives

Lansoprazole-Based Colorimetric Chemosensor for Efficient Binding and Sensing of Carbonate Ion: Spectroscopy and DFT Studies

Computational exploration of acefylline derivatives as MAO-B inhibitors for Parkinson’s disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches

A novel thiazole-sulfonamide hybrid molecule as a promising dual tubulin/carbonic anhydrase IX inhibitor with anticancer activity

Di- and Tri-nuclear VIII and CrIII Complexes of Dipyridyltriazoles: Ligand Rearrangements, Mixed Valency and Ferromagnetic Coupling

In vitro contraceptive activities, molecular docking, molecular dynamics, MM-PBSA, non-covalent interaction and DFT studies of bioactive compounds from Aegle marmelos. Linn., leaves

Exploration of commercial cyclen-based chelators for mercury-197 m/g incorporation into theranostic radiopharmaceuticals

Exploring theophylline-1,2,4-triazole tethered N-phenylacetamide derivatives as antimicrobial agents: unraveling mechanisms via structure-activity relationship, in vitro validation, and in silico insights