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Binding analysis

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

The NADC30-like PRRSV activates the integrin αV subunit to facilitate its entry into Marc-145 cells

Chunlin Li, Jin Cui, [ ... ], Bo Ni

cAmbly: A non-toxic cell-penetrating peptide derived from Amblyomin-X with targeted delivery to mitochondrial and cytoplasmic proteins

Marcus Vinicius Buri, Graciana Yokota Garavelli, [ ... ], Ana Marisa Chudzinski-Tavassi

Identification and prioritization of novel therapeutic candidates against glutamate racemase from Klebsiella pneumoniae

Ankit Kumar, Farah Anjum, [ ... ], Rashmi Prabha Singh

Insilico targeting of virus entry facilitator NRP1 to block SARS-CoV2 entry

Nousheen Bibi, Maleeha Shah, [ ... ], Mohammad Amjad Kamal

Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae

Jannatul Ferdousy, Tanjin Barketullah Robin, [ ... ], Mohammad Shahadat Hossain

RORγt inverse agonists demonstrating a margin between inhibition of IL-17A and thymocyte apoptosis

Mia Collins, Rikard Pehrson, [ ... ], Johan Jirholt

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