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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

published 14 May 2025

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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

published 13 May 2025

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

Muhammad Naseem Khan, Umar Farooq, Aneela Khushal, Tanveer A. Wani, Seema Zargar, Sara Khan

published 09 May 2025

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

Mei-Yu Jin, Hao Yu, Qiong Deng, Zhu Wang, Jie-Yan Wang, Hao-Long Li, Hui Liang

published 05 May 2025

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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, Paradesi Deivanayagam, Venkatesan Srinivasadesikan, Boomi Pandi, Saravanan Muthupandian, Rajamanikandan Sundarraj, Goyitom Gebremedhn Gebru

published 07 Apr 2025

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

Irfa Anwar, Farheen Badrealam Khan, Bincy Baby, Priya Antony, Priti Mudgil, Chee-Yuen Gan, Sajid Maqsood, Ranjit Vijayan, Khalid Muhammad, Mohammed Akli Ayoub

published 28 Mar 2025

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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, Rajalakshmi Kumar, Jeyakanthan Jeyaraman, Hak-kyo Lee, Donghyun Shin

published 28 Mar 2025

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

Chunlin Li, Jin Cui, Hui Zheng, Zhou Sha, Rong Wei, Rui Wu, Bo Ni

published 27 Mar 2025

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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, Hugo Vigerelli, Marcelo Medina de Souza, Aline Ramos Maia Lobba, Sonja Ghidelli-Disse, Ana Marisa Chudzinski-Tavassi

published 12 Mar 2025

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

Ankit Kumar, Farah Anjum, Md Imtaiyaz Hassan, Anas Shamsi, Rashmi Prabha Singh

published 06 Feb 2025

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

Nousheen Bibi, Maleeha Shah, Shahzad Khan, Muhammad Shahzad Chohan, Mohammad Amjad Kamal

published 05 Feb 2025

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

Jannatul Ferdousy, Tanjin Barketullah Robin, Mst Sanjida Nasrin, Istiak Ahmed, Tawsif Hossain, Md Mehedi Hasan, Mehrab Hassan Soaeb, Md. Ahsanul Tamim, Nusrat Jahan Yeasmin, Ummay Habiba, Nadim Ahmed, Nurul Amin Rani, Md Shishir Bhuyian, Suvarna N. Vakare, Abu Tayab Moin, Rajesh B. Patil, Mohammad Shahadat Hossain

published 24 Jan 2025

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

Mia Collins, Rikard Pehrson, Hanna Grindebacke, Agnes Leffler, Marie Ramnegård, Helena Rannikmäe, Nina Krutrök, Linda Yrlid, Charlotte Pollard, Ian Dainty, Frank Narjes, Stefan von Berg, Antonio Llinas, Anna Malmberg, Jane McPheat, Eva Hansson, Elisabeth Bäck, Jenny Bernström, Thomas G. Hansson, David Keeling, Johan Jirholt

published 16 Jan 2025

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