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Binding analysis

Fermented rice germ extract with high concentration of gamma-aminobutyric acid enhances pentobarbital-induced sleep via GABAergic system in rats

Minsook Ye, Woojin Jeong, Hyo Jeong Yu, Kyoung-min Rheu, Bae-jin Lee, Insop Shim

published 12 Aug 2025

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Structure-based identification of bioactive compounds as trace amine-associated receptor 1 agonists for the therapeutic management of major depressive disorder

Abdelbaset Mohamed Elasbali, Ahmed S. Ali, Mohd Adnan, Taj Mohammad, Anas Shamsi, Md. Imtaiyaz Hassan

published 05 Aug 2025

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Integrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis

Qazi Mohammad Sajid Jamal, Ali H. Alharbi, Varish Ahmad, Khurshid Ahmad

published 23 Jul 2025

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Computational discovery of potential therapeutic agents against brain-eating amoeba (Naegleria fowleri)

Jacopo Zattoni, Richard F. Ludueña, Maral Aminpour, Jack A. Tuszynski

published 11 Jul 2025

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In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer

Sk. Faisal Ahmed, Md. Shohel Hossain, Amalesh Mondal, Musab Shahariar, Shormila Akter Sumya, Nahid Sultan Rizu, Lamia Hasan Joarder Barsha

published 10 Jul 2025

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ABC transporters knockout in Aedes aegypti induces upregulation of paralogous genes, avoiding resistance development to Bacillus thuringiensis Cry toxins

Sabino Pacheco, Marcos Chiñas, Juan Ulises Gómez, Ángel Enrique Peláez-Aguilar, Nathaly Alexandre do Nascimento, Pablo Emiliano Cantón, Jorge Sánchez, Samira López-Molina, Isabel Gómez, Mario Soberón, Alejandra Bravo

published 03 Jul 2025

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

Arooj Fatima, Muhammad Umer Khan, Saooda Ibrahim, Iqra Khurram, Qasim Ammar, Raima Rehman, Alaa S. Alhegaili, Raghad S. Alhejaili, Nawal Alsubaie, Muhammad Ikram Ullah

published 10 Jun 2025

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Fragment-based drug discovery for transthyretin kinetic stabilisers using a novel capillary zone electrophoresis method

Wenjie Chen

published 14 May 2025

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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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