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Biochemical simulations

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

Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor

Ali Sultan Khazaal Nazal, Amjed Majid Rashid Alrashedi, Lamia Abdultef Risan Al-Iessa, Mustafa Abdulkadhim Hussein Ali Rabeea

Unveiling the bactericidal effects of extracts and phytocompounds from Eichhornia crassipes (Mart.) Solms against methicillin-resistant Staphylococcus aureus (MRSA): An in vitro and in silico approach

Md. Mashiar Rahman, Shaulina Sayeed Simu, [ ... ], Shahina Akhter

Integrative computational analysis of plant-derived flavonoids as inhibitors of Listeriolysin O and Internalin A in Listeria monocytogenes

Shahadul Hassan Sourav, Noimul Hasan Siddiquee, [ ... ], Imam Hossain

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

Comparative unfolding of the Trp-cage miniprotein in anionic and cationic surfactants

Osita Sunday Nnyigide, Haewon Byeon, Uchenna Esther Okpete

In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L

Kasuni Karunarathne, Saumya Poorni, [ ... ], Lakmal Ranathunga

A Lipoxygenase 3 mutation reverses growth phenotypes in an Arabidopsis Plastid Lipase 3 overexpression line

Yosia Mugume, Ron Cook, [ ... ], Christoph Benning

Multi-omics and pan-cancer analysis revealed common molecular signatures to disclose multitargeted anticancer agents through network pharmacology approach

Hriddhi Sarker, Farhad Bin Farid, [ ... ], Md Ahad Ali

System immunoinformatics–based design of a multi-epitope vaccine candidate against La Crosse virus

Md. Habib Ullah Masum, Homaira Pervin Heema, [ ... ], Mohammad Sharif Uddin

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