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Drug screening

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

Mohammed Alrouji, Sabina Yasmin, [ ... ], Anas Shamsi

Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

Muhammad Yasir, Jinyoung Park, [ ... ], Wanjoo Chun

Unveiling Cathepsin B inhibition with repurposed drugs for anticancer and anti-Alzheimer’s drug discovery

Mohammed Alrouji, Sabina Yasmin, [ ... ], Anas Shamsi

Structure-based virtual screening of Trachyspermum ammi metabolites targeting acetylcholinesterase for Alzheimer’s disease treatment

Mohammed Sakib Musa, Md. Tahsinul Islam, [ ... ], Sumon Ganguli

Screening novel antiviral compounds to treat Clostridioides difficile infections

Brice J. Stolz, Ahmed A. Abouelkhair, Mohamed N. Seleem

Optogenetic screening of MCT1 activity implicates a cluster of non-steroidal anti-inflammatory drugs (NSAIDs) as inhibitors of lactate transport

Scott A. Wegner, Hahn Kim, José L. Avalos

Identification of core therapeutic targets for Monkeypox virus and repurposing potential of drugs: A WEB prediction approach

Huaichuan Duan, Quanshan Shi, [ ... ], Hubing Shi

Deep learning based predictive modeling to screen natural compounds against TNF-alpha for the potential management of rheumatoid arthritis: Virtual screening to comprehensive in silico investigation

Tasnia Nabi, Tanver Hasan Riyed, Akid Ornob

Study protocol: The effect of a Medication Coordinator on the quality of patients’ medication treatment (MEDCOOR)—Randomized controlled trial

Maja Schlünsen, Trine Graabæk, [ ... ], Lene Juel Kjeldsen

Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations

Mahmoud A. A. Ibrahim, Doaa G. M. Mahmoud, [ ... ], Mohamed-Elamir F. Hegazy

Data cleaning and harmonization of clinical trial data: Medication-assisted treatment for opioid use disorder

Raymond R. Balise, Mei-Chen Hu, [ ... ], Daniel J. Feaster

Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

Mahmoud A. A. Ibrahim, Alaa M. A. Hassan, [ ... ], Alaa H. M. Abdelrahman

Discovery of α-amylase and α-glucosidase dual inhibitors from NPASS database for management of Type 2 Diabetes Mellitus: A chemoinformatic approach

Wilberforce Ndarawit, Charles Otieno Ochieng, [ ... ], Njogu M. Kimani

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