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Biochemical simulations

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

Muhammad Naseem Khan, Umar Farooq, [ ... ], Sara Khan

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

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

Hayato Sasaki, Kazuki Otake, [ ... ], Nobuya Sasaki

Inhibition of xpt Guanine Riboswitch by a synthetic nucleoside analog

Swapan S. Jain, Emily C. McLaughlin, [ ... ], Korrapati Narasimhulu

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

Mei-Yu Jin, Hao Yu, [ ... ], Hui Liang

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

Mukesh Kumar, Kanchan Singh, [ ... ], Mohini Saini

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, [ ... ], Mohammad Sharif Uddin

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

Snigdha Bhardwaj, Kandasamy Nagarajan, [ ... ], Mohd Adnan Kausar

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

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

Yao Dong, Ru Jia, [ ... ], Na Li

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, [ ... ], Nqobile Monate Mkolo

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, [ ... ], Juanjuan Feng

Targeting HIV-1 conserved regions: An immunoinformatic pathway to vaccine innovation for the Asia

Akmal Zubair, Ahmed Al-Emam, [ ... ], Ranya Mohammed Elmagzoub

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