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Molecular docking

Investigation of alpha-glucosidase inhibition activity of Artabotrys sumatranus leaf extract using metabolomics, machine learning and molecular docking analysis

Dela Rosa, Berna Elya, [ ... ], Muhammad Imam Surya

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

Meriem Khedraoui, El Mehdi Karim, [ ... ], Samir Chtita

Interaction of amisulpride with GLUT1 at the blood-brain barrier. Relevance to Alzheimer’s disease

Sevda T. Boyanova, Ethlyn Lloyd-Morris, [ ... ], Sarah A. Thomas

Endophytic bacteria of Fagonia indica Burm. f revealed to harbour rich secondary antibacterial metabolites

Lubna Rahman, Asma Mukhtar, [ ... ], Zabta Khan Shinwari

Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors

Emira Noumi, Mejdi Snoussi, [ ... ], Vincenzo De Feo

Interleukin-10 as Covid-19 biomarker targeting KSK and its analogues: Integrated network pharmacology

Vidhya Rajalakshmi V., Akilandeswari Ramu, [ ... ], Thangavelu Sathiamoorthi

Synthesis, antimicrobial and molecular docking study of structural analogues of 3-((5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Saharish Khaliq, Mohsin Abbas Khan, [ ... ], Farhat Ullah

In-silico identification of host-key-genes associated with dengue-virus-infections highlighting their pathogenetic mechanisms and therapeutic agents

Md. Abdul Latif, Md. Al Noman, [ ... ], Md. Nurul Haque Mollah

Targeting Sirtuin 1 for therapeutic potential: Drug repurposing approach integrating docking and molecular dynamics simulations

Mohammed Alrouji, Fahad A. Alhumaydhi, [ ... ], Anas Shamsi

Atomistic description of the OCTN1 recognition mechanism via in silico methods

Omar Ben Mariem, Luca Palazzolo, [ ... ], Ivano Eberini

Gene mining, codon optimization and analysis of binding mechanism of an aldo-keto reductase with high activity, better substrate specificity and excellent solvent tolerance

Wei Jiang, Xiaoli Fu, Weiliang Wu

Informatics investigations into anti-thyroid drug induced agranulocytosis associated with multiple HLA-B alleles

Kerry A. Ramsbottom, Daniel F. Carr, Daniel J. Rigden, Andrew R. Jones

Suppression of migration and invasion by taraxerol in the triple-negative breast cancer cell line MDA-MB-231 via the ERK/Slug axis

Yu-ting Xia, Yu-qin Zhang, [ ... ], Zhi-hua Li

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