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

Plant-derived compounds effectively inhibit the main protease of SARS-CoV-2: An in silico approach

Shafi Mahmud, Shamima Afrose, [ ... ], Md. Abu Saleh

Combining empirical knowledge, in silico molecular docking and ADMET profiling to identify therapeutic phytochemicals from Brucea antidysentrica for acute myeloid leukemia

Lemessa Etana Bultum, Gemechu Bekele Tolossa, Doheon Lee

In-silico discovery of dual active molecule to restore synaptic wiring against autism spectrum disorder via HDAC2 and H3R inhibition

Anupam Raja, Nishant Shekhar, [ ... ], Bikash Medhi

Identification of the shared gene signatures and pathways between polycystic ovary syndrome and endometrial cancer: An omics data based combined approach

Chenyun Miao, Yun Chen, [ ... ], Qin Zhang

Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening

Kamonpan Sanachai, Tuanjai Somboon, [ ... ], Supot Hannongbua

Pharmacological analysis of Empagliflozin: Acting through the CaMKII pathway in type 2 diabetes and acute cardiovascular events

Guangyao Shao

Network pharmacology integrated molecular dynamics reveals the bioactive compounds and potential targets of Tinospora crispa Linn. as insulin sensitizer

Ummu Mastna Zuhri, Erni Hernawati Purwaningsih, Fadilah Fadilah, Nancy Dewi Yuliana

Antitubercular activity assessment of fluorinated chalcones, 2-aminopyridine-3-carbonitrile and 2-amino-4H-pyran-3-carbonitrile derivatives: In vitro, molecular docking and in-silico drug likeliness studies

Surendra Babu Lagu, Rajendra Prasad Yejella, [ ... ], Afzal Basha Shaik

Systematic characterization of the effective constituents and molecular mechanisms of Ardisiae Japonicae Herba using UPLC-Orbitrap Fusion MS and network pharmacology

Suxiang Feng, Jie Yuan, [ ... ], Jiansheng Li

Seeking antiviral drugs to inhibit SARS-CoV-2 RNA dependent RNA polymerase: A molecular docking analysis

Ibrahim Khater, Aaya Nassar

Based on network pharmacology and molecular docking to predict the mechanism of Huangqi in the treatment of castration-resistant prostate cancer

Zesen Lin, Zechao Zhang, [ ... ], Shuping Huang

Experimental, molecular docking and molecular dynamic studies of natural products targeting overexpressed receptors in breast cancer

Mohammad Sadegh Taghizadeh, Ali Niazi, Ali Moghadam, Alireza Afsharifar

Discovery of novel benzophenone integrated derivatives as anti-Alzheimer’s agents targeting presenilin-1 and presenilin-2 inhibition: A computational approach

Reshma Mary Martiz, Shashank M. Patil, [ ... ], Raghu Ram Achar

Advertisement

Create a weekly email alert for: Molecular docking

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