Molecular Docking Simulations | List of Frontiers open access articles

Original Research

Published on 15 Apr 2025

Multiscale screening and identifying specific targets for artesunate in suppressing bladder cancer

in Pharmacology of Anti-Cancer Drugs

Yi Yuan
Guangdi Chu
Qingyue Ma
Zhijuan Liang
Ye Liang
Haitao Niu

Frontiers in Pharmacology

doi 10.3389/fphar.2025.1584502

3,314 views
2 citations

Original Research

Published on 09 Sep 2025

Impact of per- and polyfluoroalkyl substances on diabetic kidney disease

in Diabetes: Molecular Mechanisms

Siyuan Song
Liji Huang
Xiqiao Zhou
Yuan Han
Jiangyi Yu

Frontiers in Endocrinology

doi 10.3389/fendo.2025.1594897

4,099 views
1 citation

Original Research

Published on 08 May 2025

Identification and validation of shared biomarkers and drug repurposing in psoriasis and Crohn’s disease: integrating bioinformatics, machine learning, and experimental approaches

in Autoimmune and Autoinflammatory Disorders : Autoimmune Disorders

Xiaolong Li
Hui Cao
Mutian Niu
Qingbo Liu
Bin Liang
Junfeng Hou
Jian Tu
Jintao Gao

Frontiers in Immunology

doi 10.3389/fimmu.2025.1587705

5,901 views
1 citation

Original Research

Published on 25 Mar 2025

Antiviral activity of Scutellaria baicalensis Georgi Extract against Getah virus in vivo and in vitro

in Veterinary Pharmacology and Toxicology

Baoling Liu
Yuling Wang
Lina Shao
Yuanhang Chen
Zhiwen Xu
Ling Zhu

Frontiers in Veterinary Science

doi 10.3389/fvets.2025.1551501

2,873 views

Original Research

Published on 31 Jan 2025

Next-generation sequencing and immuno-informatics for designing a multi-epitope vaccine against HSV-1-induced uveitis

in Vaccines and Molecular Therapeutics

He Cao
Zhi Cao
Yue Han
Jing Shan

Frontiers in Immunology

doi 10.3389/fimmu.2025.1461725

4,091 views
1 citation

Original Research

Published on 30 Aug 2024

Design and synthesis of new 1,2,4-oxadiazole/quinazoline-4-one hybrids with antiproliferative activity as multitargeted inhibitors

in Medicinal and Pharmaceutical Chemistry

Amira M. Mohamed
Ola M. F. Abou-Ghadir
Yaser A. Mostafa
Kholood A. Dahlous
Stefan Bräse
Bahaa G. M. Youssif

Frontiers in Chemistry

doi 10.3389/fchem.2024.1447618

23,861 views
19 citations

Original Research

Published on 04 Feb 2019

Cytochrome P450 3A Enzymes Are Key Contributors for Hepatic Metabolism of Bufotalin, a Natural Constitute in Chinese Medicine Chansu

in Ethnopharmacology

Zi-Ru Dai
Jing Ning
Gui-Bo Sun
Ping Wang
Feng Zhang
Hong-Ying Ma
Li-Wei Zou
Jie Hou
Jing-Jing Wu
Guang-Bo Ge

Frontiers in Pharmacology

doi 10.3389/fphar.2019.00052

5,746 views
21 citations

Original Research

Published on 31 Jan 2024

Quercetin suppresses ROS production and migration by specifically targeting Rac1 activation in gliomas

in Experimental Pharmacology and Drug Discovery

Rafia A. Baba
Hilal A. Mir
Taseem A. Mokhdomi
Hina F. Bhat
Ajaz Ahmad
Firdous A. Khanday

Frontiers in Pharmacology

doi 10.3389/fphar.2024.1318797

4,221 views
15 citations

Original Research

Published on 18 Sep 2025

Tissue-specific biosynthesis and regulation of alkaloids, flavonoids, and terpenoids in fenugreek (Trigonella foenum-graecum L.): insights from integrated metabolomics and transcriptomics analysis

in Plant Metabolism and Chemodiversity

Shiqing Dong
Xiaokang Han
Xiuyuan Man
Xiangmin Deng
Zinuo Chen

Frontiers in Plant Science

doi 10.3389/fpls.2025.1669610

2,445 views

Original Research

Published on 18 May 2023

Rosemary and neem methanolic extract: antioxidant, cytotoxic, and larvicidal activities supported by chemical composition and molecular docking simulations

in Plant Metabolism and Chemodiversity

Haifa A. S. Alhaithloul
Mesfer M. Alqahtani
Mohamed A. Abdein
Mohamed A. I. Ahmed
Abd El-Latif Hesham
Mohammad M. E. Aljameeli
Reem N. Al Mozini
Fatehia N. Gharsan
Suzan M. Hussien
Yasser A. El-Amier

Frontiers in Plant Science

doi 10.3389/fpls.2023.1155698

11,114 views
13 citations

Original Research

Published on 10 Mar 2025

Inhibition of carbohydrate digestive enzymes by a complementary essential oil blend: in silico and mixture design approaches

in Ethnopharmacology

El Hassania Loukili
Mouhcine Fadil
Amal Elrherabi
Mohammed Er-rajy
Mohamed Taibi
Khalil Azzaoui
Rachid Salghi
Rachid Sabbahi
Mohammed M. Alanazi
Larbi Rhazi

Frontiers in Pharmacology

doi 10.3389/fphar.2025.1522124

4,248 views
3 citations

Clinical Trial

Published on 31 Oct 2025

Immunomodulatory effects and mechanisms of Qi-Xu-Tiao-Ti formula in Qi-deficiency constitution: a randomized controlled trial integrated with multi-omics and network pharmacology analysis

in Immunological Tolerance and Regulation

Renyun Cui
Ming Fan
Chengzhi Yang
Cheng Chen
Jinlu Xia
Xi Liu
Guohui Zhang
Fangli Li

Frontiers in Immunology

doi 10.3389/fimmu.2025.1675502

2,880 views

Original Research

Published on 19 Aug 2022

A combined fragment-based virtual screening and STD-NMR approach for the identification of E-cadherin ligands

in Medicinal and Pharmaceutical Chemistry

Francesca Vasile
Francesca Lavore
Silvia Gazzola
Chiara Vettraino
Emilio Parisini
Umberto Piarulli
Laura Belvisi
Monica Civera

Frontiers in Chemistry

doi 10.3389/fchem.2022.946087

3,903 views
2 citations

Original Research

Published on 03 Apr 2025

Norcantharidin inhibits TOP2A expression via H3K27me3 mediated epigenetic regulation to alleviate the progression of hepatocellular carcinoma

in Pharmacology of Anti-Cancer Drugs

Ruibing Wu
Hengye Yuan
Yuehua Wang
Xianggang Gou
Wanhua Hou
Zhongzheng Zhou
Xinran Wang
Xiuling Deng
Changshan Wang
Haisheng Wang

Frontiers in Pharmacology

doi 10.3389/fphar.2025.1541298

2,601 views
3 citations

Original Research

Published on 27 Jun 2023

Hybrid neural network approaches to predict drug–target binding affinity for drug repurposing: screening for potential leads for Alzheimer’s disease

in Biological Modeling and Simulation

Xialin Wu
Zhuojian Li
Guanxing Chen
Yiyang Yin
Calvin Yu-Chian Chen

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1227371

5,334 views
10 citations

Original Research

Published on 10 May 2024

Design and synthesis of new dihydropyrimidine/sulphonamide hybrids as promising anti-inflammatory agents via dual mPGES-1/5-LOX inhibition

in Medicinal and Pharmaceutical Chemistry

Lamya H. Al-Wahaibi
Ali M. Elshamsy
Taha F. S. Ali
Bahaa G. M. Youssif
S. Bräse
Mohamed Abdel-Aziz
Nawal A. El-Koussi

Frontiers in Chemistry

doi 10.3389/fchem.2024.1387923

6,156 views
10 citations

Articles

Multiscale screening and identifying specific targets for artesunate in suppressing bladder cancer

Impact of per- and polyfluoroalkyl substances on diabetic kidney disease

Identification and validation of shared biomarkers and drug repurposing in psoriasis and Crohn’s disease: integrating bioinformatics, machine learning, and experimental approaches

Antiviral activity of Scutellaria baicalensis Georgi Extract against Getah virus in vivo and in vitro

Next-generation sequencing and immuno-informatics for designing a multi-epitope vaccine against HSV-1-induced uveitis

Design and synthesis of new 1,2,4-oxadiazole/quinazoline-4-one hybrids with antiproliferative activity as multitargeted inhibitors

Cytochrome P450 3A Enzymes Are Key Contributors for Hepatic Metabolism of Bufotalin, a Natural Constitute in Chinese Medicine Chansu

Quercetin suppresses ROS production and migration by specifically targeting Rac1 activation in gliomas

Tissue-specific biosynthesis and regulation of alkaloids, flavonoids, and terpenoids in fenugreek (Trigonella foenum-graecum L.): insights from integrated metabolomics and transcriptomics analysis

Rosemary and neem methanolic extract: antioxidant, cytotoxic, and larvicidal activities supported by chemical composition and molecular docking simulations

Inhibition of carbohydrate digestive enzymes by a complementary essential oil blend: in silico and mixture design approaches

Immunomodulatory effects and mechanisms of Qi-Xu-Tiao-Ti formula in Qi-deficiency constitution: a randomized controlled trial integrated with multi-omics and network pharmacology analysis

A combined fragment-based virtual screening and STD-NMR approach for the identification of E-cadherin ligands

Norcantharidin inhibits TOP2A expression via H3K27me3 mediated epigenetic regulation to alleviate the progression of hepatocellular carcinoma

Hybrid neural network approaches to predict drug–target binding affinity for drug repurposing: screening for potential leads for Alzheimer’s disease

Design and synthesis of new dihydropyrimidine/sulphonamide hybrids as promising anti-inflammatory agents via dual mPGES-1/5-LOX inhibition