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Binding analysis

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

Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, [ ... ], Bilal Harieth Alrimawi

Virtual screening and molecular dynamics simulations identify repurposed drugs as potent inhibitors of Histone deacetylase 1: Implication in cancer therapeutics

Mohammed Alrouji, Sabina Yasmin, [ ... ], Anas Shamsi

Mechanism of connexin channel inhibition by mefloquine and 2-aminoethoxydiphenyl borate

Pia Lavriha, Yufei Han, [ ... ], Volodymyr M. Korkhov

Integration of pharmacophore-based virtual screening, molecular docking, ADMET analysis, and MD simulation for targeting EGFR: A comprehensive drug discovery study using commercial databases

Abdullah R. Alanzi, Ashaimaa Y. Moussa, [ ... ], Ijaz Ali

Elucidating the monoamine oxidase B inhibitory effect of kaurene diterpenoids from Xylopia aethiopica: An in silico approach

Funmilayo Gladys Famuyiwa, Rajesh B. Patil, [ ... ], Kolade Olatubosun Faloye

Role of ruscogenin extracted from Radix Ophiopogon Japonicus in antagonizing 5-hydroxytryptamine and dopamine receptors through computational screening

Suya Ma, Yongmei Liu

Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

Mahmoud A. A. Ibrahim, Alaa M. A. Hassan, [ ... ], Alaa H. M. Abdelrahman

Direct activation of HSF1 by macromolecular crowding and misfolded proteins

Oliver Simoncik, Vlastimil Tichy, [ ... ], Petr Muller

Screening of phytoconstituents from Bacopa monnieri (L.) Pennell and Mucuna pruriens (L.) DC. to identify potential inhibitors against Cerebroside sulfotransferase

Nivedita Singh, Anil Kumar Singh

The final walk with preptin

Lucie Mrázková, Marta Lubos, [ ... ], Lenka Žáková

An analysis of differential gene expression in peripheral nerve and muscle utilizing RNA sequencing after polyethylene glycol nerve fusion in a rat sciatic nerve injury model

Samantha N. Weiss, Joseph M. Legato, [ ... ], Russell J. Buono

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