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Hydrogen bonding

Evaluating the pentapharmacological potency of otamixaban against lung cancer CDK2, transferase, oxidoreductase and signalling proteins

Hanadi M. Baeissa, Tahani Bakhsh, [ ... ], Deeba Shamim Jairajpuri

Targeting vascular dementia: Molecular docking and dynamics of natural ligands against neuroprotective proteins

Zhizhong Wang, Sen Xu, [ ... ], Ling Liu

In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, [ ... ], Ana Heloneida de Araujo Morais

Investigating the anti-osteosarcoma effects of Patchouli alcohol through protein network mapping and in vitro experiments

Zeyu Zhan, He Pang, [ ... ], Bo Wei

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

Thiazole-carboxamide derivatives as potent antioxidant agents with drug-like properties: In vitro, molecular docking, and DFT studies

Mohammed Hawash, Dina Ghannam, [ ... ], Mohammed T. Qaoud

Resolution of physics and deep learning-based protein engineering filters: A case study with a lipase for industrial substrate hydrolysis

Spencer Gardiner, Peter Dollinger, [ ... ], Dennis Della Corte

Phytochemical profiling and bioactivity validation of Moringa oleifera leaves: Antimicrobial, antidiarrheal, analgesic, and in silico insights

Mohammad Abdullah Taher, Md. Ashraful Islam, [ ... ], Mala Khan

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

AI-assisted discovery of potent FGFR1 inhibitors via virtual screening and in silico analysis

Ram Lal (Swagat) Shrestha, Ashika Tamang, [ ... ], Jhashanath Adhikari Subin

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

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

Secondary metabolites isolated from Fernandoa adenophylla (Wall. ex G.Don) steenis as multitarget inhibitors of cholinesterases for the treatment of Alzheimer’s Disease, followed by molecular docking studies

Maria, Asifullah Khan, [ ... ], Umer Rashid

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