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Biochemical simulations

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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Identification of SIRT3 modulating compounds in deep-sea fungi metabolites: Insights from molecular docking and MD simulations

Abdullah R. Alanzi, Bayan Abdullah Alhaidhal, Raghad Mohammad Aloatibi

published 08 May 2025

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Protective function of the voltage-gated potassium channel Kv11.3 in a mouse model of cardiac ischemia/reperfusion injury

Hayato Sasaki, Kazuki Otake, Kazuki Takeda, Karin Tesaki, Eiki Takahashi, Jumpei Yasuda, Shizukaze Matsuda, Ayumu Kawasaki, Masaki Watanabe, Kosuke Otani, Muneyoshi Okada, Masakazu Sekijima, Hideyuki Yamawaki, Nobuya Sasaki

published 07 May 2025

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Inhibition of xpt Guanine Riboswitch by a synthetic nucleoside analog

Swapan S. Jain, Emily C. McLaughlin, Gabriel G. Perron, Mallikarjunachari Uppuladinne, Seoyoung Kim, Katherina Gindinova, Silvie H. Lundgren, Liad Elmelech, Uddhavesh Sonavane, Rajendra Joshi, Korrapati Narasimhulu

published 05 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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Mechanistic insights into Alpha-Synuclein binding to P2RX7: A molecular dynamic and docking study

Mukesh Kumar, Kanchan Singh, Jayant Joshi, Shreya Sharma, Amit Kumar, Karuna Irungbam, Manish Mahawar, Mohini Saini

published 02 May 2025

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Molecular activity of bioactive phytocompounds for inhibiting host cell attachment and membrane fusion interacting with West Nile Virus envelope glycoprotein

Noimul Hasan Siddiquee, Shanjida Akter Joyoti, Bushra Binte Zaker, Mansura Akter Eva, Alif Islam Nava, Nusrat Jahan Mridu, Al Amin Shawon, Sanjida Rahman, Tasnuva Jamil Chowdhury, Susmita Sarkar Katha, Md. Rafiul Islam, Mohammad Sharif Uddin

published 24 Apr 2025

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Molecular simulation-based investigation of thiazole derivatives as potential LasR inhibitors of Pseudomonas aeruginosa

Snigdha Bhardwaj, Kandasamy Nagarajan, Halima Mustafa Elagib, Sadaf Anwar, Mohammad Zeeshan Najm, Tulika Bhardwaj, Mohd Adnan Kausar

published 22 Apr 2025

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Elucidating the structural dynamics induced by active site mutations in 3C protease of foot-and-mouth disease virus

Sthitaprajna Sahoo, Hak-Kyo Lee, Donghyun Shin

published 21 Apr 2025

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SMND-309 activates Nrf2 signaling to alleviate acetaminophen-induced hepatotoxicity and oxidative stress

Yao Dong, Ru Jia, Yujie Jiang, Qing Li, Lei Wang, Wensi Ding, Rui Yan, Yujie Qiu, Zhengjie Shi, Wenying Liu, Jing Wang, Sen Xu, Na Li

published 31 Mar 2025

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Integration of metabolomics and chemometrics with in-silico and in-vitro approaches to unravel SARS-Cov-2 inhibitors from South African plants

Karabo Maselepe Makoana, Clarissa Marcelle Naidoo, Muhammad Sulaiman Zubair, Mmei Cheryl Motshudi, Nqobile Monate Mkolo

published 26 Mar 2025

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Exploration of small molecules as inhibitors of potential BACE1 protein to treat amyloid cerebrovascular disease by employing molecular modeling and simulation approaches

Zhizhong Wang, Zhiyong Li, Ailong Lin, Qing Zhang, Yingchun Chen, Bizhou Bie, Juanjuan Feng

published 21 Mar 2025

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