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Predictive toxicology

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

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

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

Probiotics, synbiotics and berberine in Type 2 diabetes mellitus: A systematic review, meta-analysis, and molecular dynamics simulation study

Md. Shadin, Md. Shimul Bhuia, [ ... ], Muhammad Torequl Islam

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

Tailoring Bayesian Additive Regression Trees (BART) for environmental mixture studies

Kaizong Ye, Zhen Chen, Shanshan Zhao

Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach

Protyoi Chakraborty, Saithajit Mohajan, [ ... ], Monir Uzzaman

Pharmacophore- and QSAR-guided discovery of natural product inhibitors targeting dehydrosqualene synthase in Staphylococcus aureus

Juliana Amorim, Santiago Ortega, [ ... ], Juan Carpio

The tip of the iceberg: Profiling cooling agents using computational approaches to inform tobacco regulatory science

Saibal Chakraborty, P. Dilip Venugopal, [ ... ], Reema Goel

Development and evaluation of a multimodal feature-based predictive model for radiotherapy-induced oral mucositis in nasopharyngeal carcinoma

Ling Li, Linke Li, [ ... ], Jing Huang

Antimicrobial and antibiofilm evaluation of thymol, sodium azide, and sodium lauryl sulfate against multidrug-resistant pathogens: An integrated experimental and computational study

Kamal A. Qureshi, Adil Parvez

Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, [ ... ], Ajaz Ahmad

Unraveling the toxicological impact of Bisphenol A exposure on dermatomyositis: An integration of network toxicology and machine learning approaches

Lili Cheng, Zhongfu Tang, Ming Li, Chuanbing Huang

Elucidating the potential carcinogenic molecular mechanisms of parabens in head and neck squamous cell carcinoma through network toxicology and molecular docking

Lei Zhao, Jianwang Yang, [ ... ], Baoshan Wang

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