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Hydrogen bonding

Targeting MERTK tyrosine kinase: Virtual screening and molecular dynamics insights for anti-cancer drug development

Kashif Kifayat, Kamaljot Singh, [ ... ], Liming Wang

Computational evaluation of AKT2 mutations reveals R274H and R467W as potential drivers of protein instability and inhibitor resistance in cancer therapy

Sadia Afrin Runa, Mahafujul Islam Quadery Tonmoy, Md. Ashiqul Islam, Md. Aminul Islam

Curcumin attenuates LPS-induced inflammation in RAW 264.7 cells: A multifaceted study integrating network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation

Xiaojing Gong, Dingshan Xue, [ ... ], Jingjing Kong

Computational structural studies of SGLT2-related polypharmacy

Aled Lloyd, Karl Austin-Muttitt, Jonathan G.L. Mullins

Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations

Jordy Peeters, Pieter De Gauquier, [ ... ], Kenno Vanommeslaeghe

Structure-guided discovery and characterization of novel FLT3 inhibitors for acute myeloid leukemia treatment

Bishal Budha, Gourab Basu Choudhury, Md. Shohag Hossain, Arjun Acharya

Antimicrobial and quorum sensing interference of a cysteine- and arginine-deleted linear Tachyplesin analog (CRDT) against Staphylococcus aureus and Pseudomonas aeruginosa

Sirijan Santajit, Techit Thavorasak, [ ... ], Nitaya Indrawattana

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

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