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Binding analysis

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

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

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