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Predictive toxicology

Repositioning antiviral phytoconstituents as broad-spectrum inhibitors of influenza A neuraminidase and human metapneumovirus fusion protein

Nouh Mounadi, Hassan Nour, [ ... ], Samir Chtita

Computational identification and evaluation of Adenium obesum phytochemicals as potential EGFR inhibitors for targeted therapy against non-small-cell lung cancer

Md. Naziur Rahman, Abu Yousuf Hossin, [ ... ], Ajoy Kumer

In silico framework for designing and validating a multi-stage subunit vaccine against Tuberculosis using reverse vaccinology approach

Ayesha Liaqat, Kubra Dastgir, [ ... ], Muhammad Waheed Akhtar

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

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