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Biochemical simulations

Identification and 3D modeling of bioactive peptides from Lactobacillus brevis RAMULAB49 protein hydrolysate with in silico ERK1 phosphorylation inhibition activity targeting diabetic nephropathy

Reshma Mary Martiz, Ramith Ramu, [ ... ], Xijun Tang

Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer

Mohammed Merae Alshahrani

Exploratory trajectory inference reveals convergent lineages for CD8 T cells in chronic LCMV infection

Jan T. Schleicher, Revant Gupta, [ ... ], Manfred Claassen

Using systems biology and drug repositioning approaches to discover FDA-approved drugs candidates for endometriosis treatment

Samira Sanami, Shahrzad Aghaamoo, [ ... ], Mojgan Rahmanian

Exploring Dolichos lablab compounds as potential inhibitors for fusion (F) protein of human metapneumovirus (HMPV): A systematic computational approach

Md. Mainuddin Hossain, Md. Jahid Hasan Apu, [ ... ], Md. Mahbub Morshed

Identification of silibinin and isotretinoin as potent up-regulators of sFRP4 (Wnt antagonist): In silico prediction and in vitro validation in breast cancer

Rehana Ramzan, Shazia Anwer Bukhari, Azhar Rasul

Unveiling the mechanism of Pogostemon cablin (Blanco) Benth in treating heat illnesses via network pharmacology and molecular simulation

Xiang Li, Sishi Jiang, [ ... ], Yingchun Hu

A novel sulfamoylphenyl-dihydro-thiadiazole derivative as a dual EGFR and carbonic anhydrase inhibitor for cancer therapy

Ibrahim H. Eissa, Hazem Elkady, [ ... ], Ahmed M. Metwaly

Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy

Nowshin Tabassum, Md. Ekram Hossan, [ ... ], Noimul Hasan Siddiquee

Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis

Md. Mainuddin Hossain, Juthi Adhikari, [ ... ], Abu Zaffar Shibly

Novel thiazole derivatives as effective anti-cancer agents against human osteosarcoma cell line (SaOS-2): Microwave-assisted one-pot three-component synthesis, in vitro anti-cancer studies, and in silico investigations

Arif Mermer, Aydın Tahmasebifar, [ ... ], Magdi E. A. Zaki

Probing the effect of PEG-DNA interactions and buffer viscosity on tethered DNA in shear flow

Fatema Tuz Zohra, Huda Al-Zuhairi, [ ... ], Andreas Hanke

Targeting the cyclin D/CDK4 Axis to unlock new therapeutic approaches to enhance cancer treatment

Ibrahim Khater, Aaya Nassar

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