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Molecular docking

In-silico selection of peptides for the recognition of imidacloprid

Sarah Aldulaijan

In silico studies of anti-oxidative and hot temperament-based phytochemicals as natural inhibitors of SARS-CoV-2 M^pro

Ramin Naderi Beni, Parisa Elyasi-Ebli, Sajjad Gharaghani, Arefeh Seyedarabi

Identification of natural antiviral drug candidates against Tilapia Lake Virus: Computational drug design approaches

Md Afsar Ahmed Sumon, Amer H. Asseri, [ ... ], Christopher L. Brown

Lupenone, a wonder chemical obtained from Euphorbia segetalis to boost affinity for the transcriptional factor escalating drought-tolerance in Solanum Lycopersicum: A cutting-edge computational biology approach

Sandip Debnath, Taha Alqahtani, [ ... ], Shopnil Akash

Screening fructosamine-3-kinase (FN3K) inhibitors, a deglycating enzyme of oncogenic Nrf2: Human FN3K homology modelling, docking and molecular dynamics simulations

Narasimha M. Beeraka, Jin Zhang, [ ... ], Ruitai Fan

Interaction of amisulpride with GLUT1 at the blood-brain barrier. Relevance to Alzheimer’s disease

Sevda T. Boyanova, Ethlyn Lloyd-Morris, [ ... ], Sarah A. Thomas

Study on the mechanism of Shenkang injection in the treatment of chronic renal failure based on the strategy of "Network pharmacology—Molecular docking—Key target validation"

Lin Zhou, Xiaohui Wang, [ ... ], Jinlan Xia

Suppression of migration and invasion by taraxerol in the triple-negative breast cancer cell line MDA-MB-231 via the ERK/Slug axis

Yu-ting Xia, Yu-qin Zhang, [ ... ], Zhi-hua Li

Targeting Filamenting temperature-sensitive mutant Z (FtsZ) with bioactive phytoconstituents: An emerging strategy for antibacterial therapy

Bader Saud Alotaibi

Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies

Tagyedeen H. Shoaib, Walaa Ibraheem, [ ... ], Abdulrahim A. Alzain

A comprehensive protein interaction map and druggability investigation prioritized dengue virus NS1 protein as promising therapeutic candidate

Qurrat ul Ain Farooq, Sara Aiman, [ ... ], Chunhua Li

Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

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