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Biochemical simulations

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

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

In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications

Ali Alisaac

Aldo-keto reductase family 1 member C3 (AKR1C3) gene polymorphism (rs12529) is associated with breast cancer in Bangladeshi population: A case-control study and computational investigation

Md. Akeruzzaman Shaon, Farzana Ansari, [ ... ], Md. Zakir Hossain Howlader

KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, [ ... ], Shamim Akhtar Qureshi

Probing the binding hypothesis of Smad3 modulators by molecular dynamic simulations for Atherosclerosis Cardiovascular Disease (ASCVD)

Ubair Aziz, Ishrat Jabeen

Hydroethanolic extract of Schinus terebinthifolia as a promising source of anti-influenza agents: Phytochemical profiling, cheminformatics, molecular docking and dynamics simulations

Napapuch Nopkuesuk, Anuwatchakij Klamrak, [ ... ], Sakda Daduang

Targeted drug screening for autism based on Cav1.2 calcium ion channel

Chao Liu

Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies

Abdur Rauf, Rahaf Ajaj, [ ... ], Dorota Formanowicz

2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase

Meriem Khedraoui, El Mehdi Karim, [ ... ], Samir Chtita

Autonomous adaptive optimization of NMR experimental conditions for precise inference of minor conformational states of proteins based on chemical exchange saturation transfer

Takuma Kasai, Takanori Kigawa

In silico analysis to explore the therapeutic potential of propolis-derived small molecules as matriptase inhibitors to suppress breast cancer growth and metastasis

Muhammad Bilal Azmi, Han Yu, [ ... ], Mohnad Abdalla

Allosteric modulation of Plasmodium falciparum Isoleucyl tRNA synthetase by South African natural compounds

Curtis Chepsiror, Wayde Veldman, Fisayo Olotu, Özlem Tastan Bishop

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

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