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Molecular dynamics

Network pharmacology and molecular simulation study on the multi-target gene regulatory mechanism of Isatis indigotica against hepatic inflammation

XueRu Li, Yang Wang, [ ... ], XiaoLu Chen

A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations

Tengyao Niu, Xiao Zhang, [ ... ], Haifeng Yuan

Identification of senescence-related genes in diagnosing idiopathic pulmonary fibrosis via integrating bioinformatics analysis and machine learning

Chenchun Ding, Ziwei Ye, Pu Zeng, Weibin Chen

Virtual screening of Kocuria oceani AT-1 metabolites as potential maize growth regulators under drought conditions using molecular docking and dynamics simulation

Muhammad Usama, Mahwish Salman, Ghulam Mustafa

Integrated computational analysis identifies FABP4, PTGS2, and HPGD as Key molecular targets linking PET microplastic exposure to metabolic dysfunction-associated steatotic liver disease

Yi Zhang, Yao Yu, [ ... ], Peng Chen

Orientation of Gp96 and Calreticulin T-cell epitopes in a multiepitope HPV16 E7 vaccine construct affects predicted immunostimulatory properties: An in silico and expression validation study

Giti Esmail Nia, Zahra Shahosseini, [ ... ], Mohammadmorad Farajollahi

Structure-guided identification of a potential inhibitor targeting the VacA toxin of Helicobacter pylori

Farzana Akter, Md. Nur Islam, [ ... ], Md. Murad Hossain

In silico identification and biophysical characterization of candidate antimicrobial peptides from the Indian marine microbiome targeting multidrug-resistant ESKAPE pathogens

Sreelakshmi K. V, Nasri Thaha, Budheswar Dehury

Computational and experimental evaluation of Pisolithus arhizus metabolites targeting major efflux pumps of mastitis-associated Staphylococcus aureus

Hansa Gul, Iram Zahra, [ ... ], Lennin Garrido-Palazuelos

AI-driven molecular diversification and ligand-based optimization of macitentan derivatives targeting VEGFR1 and endothelin signaling pathways

Sümeyra Koç Sahin, Nouman Ali

Integrated in silico and in vivo larvicidal evaluation of compounds targeting juvenile hormone for malaria vector control

Eric Kibagendi Osoro, Adeniyi Ayinde Abdulwahab, [ ... ], Damilola Samuel Bodun

Identifying potential inhibitors for wild-type EGFR tyrosine kinase through a cross-talk pathway strategy and an in-silico drug repurposing method

Dorra Abdelmalek, Kawther Bedchich, [ ... ], Mohamed Sami Aifa

Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

Muhammad Afaq Tahir, Tahir Ali Chohan, [ ... ], Khuram Ashfaq

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