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Binding analysis

Integrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis

Qazi Mohammad Sajid Jamal, Ali H. Alharbi, Varish Ahmad, Khurshid Ahmad

Computational discovery of potential therapeutic agents against brain-eating amoeba (Naegleria fowleri)

Jacopo Zattoni, Richard F. Ludueña, Maral Aminpour, Jack A. Tuszynski

In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer

Sk. Faisal Ahmed, Md. Shohel Hossain, [ ... ], Lamia Hasan Joarder Barsha

ABC transporters knockout in Aedes aegypti induces upregulation of paralogous genes, avoiding resistance development to Bacillus thuringiensis Cry toxins

Sabino Pacheco, Marcos Chiñas, [ ... ], Alejandra Bravo

Multiscale computational evaluation of Vitex trifolia phytochemicals as VEGFR2 inhibitors for targeted breast cancer therapy

Arooj Fatima, Muhammad Umer Khan, [ ... ], Muhammad Ikram Ullah

Fragment-based drug discovery for transthyretin kinetic stabilisers using a novel capillary zone electrophoresis method

Wenjie Chen

Design, optimization, and ADMET evaluation of S11a-0000168202: A promising LIMK1 inhibitor for gastric cancer treatment

Guojun Li, Jionghuang Chen, Rui Chen, Weihua Yu

Discovery of ROCK2 inhibitors through computational screening of ZINC database: Integrating pharmacophore modeling, molecular docking, and MD simulations

Abdullah R. Alanzi, Abdelaaty A. Shahat, Bayan Abdullah Alhaidhal, Raghad Mohammad Aloatibi

Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development

Muhammad Naseem Khan, Umar Farooq, [ ... ], Sara Khan

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Mei-Yu Jin, Hao Yu, [ ... ], Hui Liang

Induction of zinc conjugated with Doxorubicin for the prevention of aggregating β-catenin in the Wnt signaling pathway investigated through computational approaches

Gomathi Rajagopal, Balajee Ramachandran, [ ... ], Goyitom Gebremedhn Gebru

Functional profiling of synthetic camel milk-derived peptides with implication in glucose transport and diabetes

Irfa Anwar, Farheen Badrealam Khan, [ ... ], Mohammed Akli Ayoub

Exploring Marine natural products as potential Quorum sensing inhibitors by targeting the PqsR in Pseudomonas aeruginosa: Virtual screening assisted structural dynamics study

Manikandan Jayaraman, Vijayakumar Gosu, [ ... ], Donghyun Shin

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