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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, 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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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, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi

published 07 Jan 2025

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

Mohammed Alrouji, Sabina Yasmin, Mohammed S. Alshammari, Fahad A. Alhumaydhi, Sharaf E. Sharaf, Moyad Shahwan, Anas Shamsi

published 03 Jan 2025

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

Pia Lavriha, Yufei Han, Xinyue Ding, Dina Schuster, Chao Qi, Anand Vaithia, Paola Picotti, Volodymyr M. Korkhov

published 31 Dec 2024

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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, Mohammed S. Alsalhi, Tayyab Nawaz, Ijaz Ali

published 09 Dec 2024

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

Funmilayo Gladys Famuyiwa, Rajesh B. Patil, Samson Oluwaseyi Famuyiwa, Uduak Ime Olayemi, Esther Aina Olanudun, Bhoomendra A. Bhongade, Jaiprakash N. Sangshetti, Esther Oluwatosin Shalom, Suvarna N. Vakare, Mohammed Sakib Musa, Abu Tayab Moin, Mohammad Helal Uddin, Kolade Olatubosun Faloye

published 27 Nov 2024

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