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Molecular docking

Elucidating the material basis and potential mechanisms of Ershiwuwei Lvxue Pill acting on rheumatoid arthritis by UPLC-Q-TOF/MS and network pharmacology

Chuan Liu, Fangfang Fan, [ ... ], Ya Tu

Selected by bioinformatics and molecular docking analysis, Dhea and 2–14,15-Eg are effective against cholangiocarcinoma

Lei Qin, Jun Kuai, [ ... ], Guangpeng Li

The edible seaweed Laminaria japonica contains cholesterol analogues that inhibit lipid peroxidation and cyclooxygenase enzymes

Xingyu Lu, Amila A. Dissanayake, [ ... ], Muraleedharan G. Nair

Gene mining, codon optimization and analysis of binding mechanism of an aldo-keto reductase with high activity, better substrate specificity and excellent solvent tolerance

Wei Jiang, Xiaoli Fu, Weiliang Wu

Tau fibril with membrane lipids: Insight from computational modeling and simulations

Prechiel A. Barredo, Marvin Jose F. Fernandez, Christopher E. Ambe, Mannix P. Balanay

Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies

Humaira Zafar, Muhammad Atif, Atia-tul-Wahab, M. Iqbal Choudhary

Network pharmacology and molecular docking reveal the effective substances and active mechanisms of Dalbergia Odoriferain protecting against ischemic stroke

Kedi Liu, Xingru Tao, [ ... ], Miaomiao Xi

Phylogenetic analyses, protein modeling and active site prediction of two pathogenesis related (PR2 and PR3) genes from bread wheat

Muhammad Numan, Shazia Anwer Bukhari, [ ... ], Bushra Sadia

A novel angiotensin I-converting enzyme inhibitory peptide derived from the trypsin hydrolysates of salmon bone proteins

Thanakrit Kaewsahnguan, Sajee Noitang, [ ... ], Aphichart Karnchanatat

Finding inhibitors for PCSK9 using computational methods

Rida Zainab, Afshan Kaleem, [ ... ], Daniel C. Hoessli

RETRACTED: Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets

Arun Bahadur Gurung, Mohammad Ajmal Ali, [ ... ], Khalid Mashay Al-Anazi

Network pharmacology and molecular docking study on the mechanism of colorectal cancer treatment using Xiao-Chai-Hu-Tang

Jingyun Jin, Bin Chen, [ ... ], Yun Dong

Molecular dynamics analysis of N-acetyl-D-glucosamine against specific SARS-CoV-2’s pathogenicity factors

Ömür Baysal, Naeem Abdul Ghafoor, [ ... ], Volha Kniazeva

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