Molecular docking and in vitro kinase assays. by Kafayat Yusuf (22104155)

Schematic diagram of molecular docking. by Wenyuan Liu (831675)

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Wnt signaling decreases the recruitment of RAB8a to basal bodies. by Cheng Yuan (160315)

Molecular docking diagram of rut and core targets. by Zhixuan Huang (6750410)

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Results of the molecular docking. by Naisarg Patel (21772572)

“…All these compounds were then docked to the mutated Cystic Fibrosis Transmembrane Regulator (CFTR) protein. …”

Results of Molecular Docking. by Naisarg Patel (21772572)

“…All these compounds were then docked to the mutated Cystic Fibrosis Transmembrane Regulator (CFTR) protein. …”

Representative 2D and 3D images ofmolecular docking of Viscosol. by Summan Thahiem (20988319)

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AI KRegression by CHIN-CHENG CHU (20718575)

Raw data of Fig 2-Fig 13 in this study. by Wen Wen Zheng (17721404)

“…TsSPc is involved in larval invasion of gut epithelium, but the mechanism is not completely elucidated. The purpose of this study was to investigate the mechanism of TsSPc action in larval invasion of gut mucosa.…”

Hydrogen bond interactions between Capivasertib (red) and the AKT2 protein (blue) as predicted by molecular docking analyses. by Sadia Afrin Runa (22504971)

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Hydrogen bond interactions between Ipatasertib (red) and the AKT2 protein (blue) as predicted by molecular docking analyses. by Sadia Afrin Runa (22504971)

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Non-covalent interactions between Capivasertib (ball stick) and the AKT2 protein as predicted by molecular docking analyses. by Sadia Afrin Runa (22504971)

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Non-covalent interactions between Ipatasertib (ball stick) and the AKT2 protein as predicted by molecular docking analyses. by Sadia Afrin Runa (22504971)

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3D and 2D pose of the docked Shikonin diagram displaying a variety of interactions with enzyme’s active region. by MohammedBashar Al-Qazzan (22439236)

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3D and 2D pose of the docked Tolcapone diagram displaying a variety of interactions with enzyme’s active region. by MohammedBashar Al-Qazzan (22439236)

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3D and 2D pose of the docked 4-hydroxyestrdiol diagram displaying a variety of interactions with enzyme’s active region. by MohammedBashar Al-Qazzan (22439236)

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Integrated analysis of molecular docking and molecular dynamics simulation reveals the molecular mechanism of SMND-309-Keap1-DC interaction by Yao Dong (3308124)

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Hydrogen bond interactions between Akt1/Akt2-IN-1 (red) and the AKT2 protein (blue) as predicted by molecular docking analyses. by Sadia Afrin Runa (22504971)

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Non-covalent interactions between Akt1/Akt2-IN-1 (ball stick) and the AKT2 protein as predicted by molecular docking analyses. by Sadia Afrin Runa (22504971)

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Data Sheet 1_In silico molecular studies of Phosphinogold(I) thiocarbohydrate complexes: insights into multi-target anticancer mechanisms.docx by Alkhair Adam Khalil Mohamed (21529289)

“…Complex 13 demonstrated high in vitro activity against prostate, colon, and breast cancer cell lines (IC50 = 0.03, 0.25, and 0.07 μM respectively), collaborating with a significant interaction with Human Epidermal Growth Factor Receptor 2 (HER2) (–71.15 kcal/mol binding affinity) in silico. While acetylation decreased binding affinity; it enhanced cellular activity as reported in in vitro studies indicative of the need to balance lipophilicity and binding strength in future ligand design.…”