Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Molecular docking

Exploring the mechanism of berberine treatment for atherosclerosis combined with non-alcoholic fatty liver disease based on bioinformatic and experimental study

Shushu Wang, Kachun Lu, Liwen Lin, Gaijie Li, Yuxin Han, Zhichao Lin, Qingmin Chu, Kunsheng Wu, Peijian Liu, Guiting Zhou, Rui Peng, Chuanjin Luo

published 19 Dec 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Metabolomics and network pharmacology-based identification of phenolic acids in Polygonatum kingianum var. grandifolium rhizomes as anti-cancer/Tumor active ingredients

Xiaolin Wan, Lingjun Cui, Qiang Xiao

published 17 Dec 2024

Loading metrics information...

Metrics unavailable. Please check back later.

In silico exploration of potent flavonoids for dengue therapeutics

Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin

published 12 Dec 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays

Ahmed M. Metwaly, Esmail M. El-Fakharany, Aisha A. Alsfouk, Ibrahim M. Ibrahim, Eslam B. Elkaeed, Ibrahim. H. Eissa

published 03 Dec 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Elucidating the monoamine oxidase B inhibitory effect of kaurene diterpenoids from Xylopia aethiopica: An in silico approach

Funmilayo Gladys Famuyiwa, Rajesh B. Patil, Samson Oluwaseyi Famuyiwa, Uduak Ime Olayemi, Esther Aina Olanudun, Bhoomendra A. Bhongade, Jaiprakash N. Sangshetti, Esther Oluwatosin Shalom, Suvarna N. Vakare, Mohammed Sakib Musa, Abu Tayab Moin, Mohammad Helal Uddin, Kolade Olatubosun Faloye

published 27 Nov 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Gentiopicroside-Induced gastric cancer necroptosis via the HIF-1 signaling pathway: A study involving molecular docking and experimental validation

Bo Xiong, Mingjie Fan, Zhihui Wang, Xiaolu Yang, Shan Cao, Jie Shen, Beibei Fan

published 21 Nov 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Discovery of α-amylase and α-glucosidase dual inhibitors from NPASS database for management of Type 2 Diabetes Mellitus: A chemoinformatic approach

Wilberforce Ndarawit, Charles Otieno Ochieng, David Angwenyi, Jorddy N. Cruz, Cleydson B. R. Santos, Njogu M. Kimani

published 14 Nov 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Isoscopoletin inhibits hepatocellular carcinoma cell proliferation via regulating glycolysis-related proteins

Chenyao Ruan, Chen Wang, Jiawen Gu, Zhihui Zhu

published 07 Nov 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Bioinformatics design of peptide binding to the human cardiac troponin I (cTnI) in biosensor development for myocardial infarction diagnosis

Muhammad Miftah Jauhar, Filasta Rachel Damairetha, Etik Mardliyati, Mokhamad Fakhrul Ulum, Putri Hawa Syaifie, Fahmi Fahmi, Ardianto Satriawan, Wervyan Shalannanda, Isa Anshori

published 22 Oct 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Medioresinol from Eucommiae cortex improves myocardial infarction-induced heart failure through activation of the PI3K/AKT/mTOR pathway: A network analysis and experimental study

Xueting Qin, Xuan Liu, Can Guo, Li Huang, Qiyao Xu

published 27 Sep 2024

Loading metrics information...

Metrics unavailable. Please check back later.

New antibacterial candidates against Acinetobacter baumannii discovered by in silico-driven chemogenomics repurposing

Kellen Christina Malheiros Borges, Vinícius Alexandre Fiaia Costa, Bruno Neves Junior, André Kipnis, Ana Paula Junqueira-Kipnis

published 26 Sep 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Cu(II)-tyrosinase enzyme catalyst mediated synthesis of mosquito larvicidal active pyrazolidine-3,5-dione derivatives with molecular docking studies and their ichthyotoxicity analysis

Velmurugan Loganathan, SurendraKumar Radhakrishnan, Anis Ahamed, Raman Gurusamy, Omar H. Abd-Elkader, Akbar Idhayadhulla

published 19 Sep 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents

Fatemeh Aghahosseini, Mohammad Bayat, Zahra Sadeghian, Davood Gheidari, Fatemeh Safari

published 12 Sep 2024

Loading metrics information...

Metrics unavailable. Please check back later.

Advertisement

Create a weekly email alert for: Molecular docking

You can change these options by clicking profile then "Alerts and Notifications"