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Free energy

From structural insight to molecule: Integrative molecular simulations identify candidate pyruvate kinase activators

Doni Dermawan, Nasser Alotaiq

Mechanistic insights into daidzin from Glycine max against breast cancer via network pharmacology and multi-level molecular modeling

Lan Thi Vu, Luong Trong Vu, [ ... ], Mau Hoang Chu

Bisphenol A exposure in myasthenia gravis: Potential targets and mechanisms revealed by network toxicology and molecular dynamics

Shupeng Wu, Yaoqi Wu, Li Zhang, Jun Zhu

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

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

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

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

Heptapharmacological activity of Quercetin-3-O-phosphate against lung cancer pathways

Maryam Abdulrahman Alahdal, Hadil Alahdal, [ ... ], Abeer Al Tuwaijri

Toxicity analysis of food contaminants based on network toxicology and molecular docking: A case study of Zearalenone

Xiaobo Xu, RuiLi Miao, [ ... ], Hanna Fotina

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

Analysis of molecular targets and mechanisms of Bisphenol F (BPF)-induced non-alcoholic fatty liver disease (NAFLD) based on network toxicology and molecular dynamics

Riwei Wang, Qiangming Liao, [ ... ], Yun Xia

Antioxidant, antibacterial, in vitro, and in silico α-glucosidase inhibition activities and chemical profiling of Usnea cornuta Korb

Deepa Karki, Anuraj Phunyal, [ ... ], Achyut Adhikari

Biochemical and antidiabetic properties of Elaeocarpus angustifolius Blume: In vitro, In vivo, and In silico insights

Sabina Panth, Rojina Devkota, [ ... ], Achyut Adhikari

In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry

Eitu Dey, Shipon Dey, [ ... ], Md. Monirul Islam

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