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Molecular dynamics

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

Discovery of C-12 dithiocarbamate andrographolide analogue as a novel antioxidant and α-glucosidase inhibitors: In vitro and in silico studies

Utid Suriya, Chanathip Duangtha, [ ... ], Sutharinee Likitnukul

Computational structural studies of SGLT2-related polypharmacy

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

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

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

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

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

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

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

Impingement of suspending droplets with coming ones at different off-central distances: A molecular dynamics study

Liwei Sun, Ye Han, [ ... ], Jiachao Gu

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

Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations

Stève-Jonathan Koyambo-Konzapa, Berthelot S. D. Ramlina Vamhindi, [ ... ], Mahmoud A. A. Ibrahim

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

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