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Molecular dynamics

In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications

Ali Alisaac

published 09 Jun 2025

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Aldo-keto reductase family 1 member C3 (AKR1C3) gene polymorphism (rs12529) is associated with breast cancer in Bangladeshi population: A case-control study and computational investigation

Md. Akeruzzaman Shaon, Farzana Ansari, Zimam Mahmud, Sonia Tamanna, Md. Nazid Bin Ibrahim, Nazia Fairooz Alam, Md. Naiem Hossain, Md. Zakir Hossain Howlader

published 09 Jun 2025

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KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, Sakina Aquil, Urooj Nizami, Arisha Sohail, Syed Danish Haseen Ahmed, Shamim Akhtar Qureshi

published 05 Jun 2025

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Probing the binding hypothesis of Smad3 modulators by molecular dynamic simulations for Atherosclerosis Cardiovascular Disease (ASCVD)

Ubair Aziz, Ishrat Jabeen

published 04 Jun 2025

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Molecular insights into the role of Estrogen Receptor Beta in Ecdysterone Mediated Anabolic Activity

Syeda Sumayya Tariq, Madiha Sardar, Muhammad Shafiq, Hendrick Heinz, Mohammad Nur-e-Alam, Aftab Ahmed, Zaheer Ul-Haq

published 02 Jun 2025

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Targeted drug screening for autism based on Cav1.2 calcium ion channel

Chao Liu

published 29 May 2025

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Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach

Gyaltsen Dakpa, Yu-Ting Chiang, Li-Yin Lin, Nai-Wen Tsao, Chung-Hsuan Wang, Horacio Pérez-Sánchez, Jorge Ricardo Alonso Fernández, Sheng-Yang Wang

published 28 May 2025

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Binding of transmissible gastroenteritis virus and porcine respiratory coronavirus to human and porcine aminopeptidase N receptors as an indicator of cross-species transmission

Mykyta Peka, Viktor Balatsky

published 27 May 2025

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Temperature dependence of adhesive friction properties of rubber asphalt mortar and its mechanism of action

Yuan Du, Ning Li, Manbin Yang, She Shan, Hui Dou, Yongzhi Chen, Xinyuan Liu

published 27 May 2025

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Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies

Abdur Rauf, Rahaf Ajaj, Zuneera Akram, Majid Khan, Abdul Wadood, Maryam Zulfat, Zafar Ali Shah, Abdulhakeem S. Alamri, Walaa F. Alsanie, Majid Alhomrani, Humaira Hussain, Dorota Formanowicz

published 23 May 2025

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2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase

Meriem Khedraoui, El Mehdi Karim, Oussama Abchir, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

published 20 May 2025

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Integrating in vitro and in silico approaches for exploring antidiabetic potential of dimethyl and thiomethyl indolinone derivatives

Kashif Ali, Ahmed A. Elhenawy, Waqas Alam, Khalaf F. Alsharif, Khalid J. Alzahrani, Haroon Khan, Long Chiau Ming, Rahul G. Ingle

published 16 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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