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Biochemical simulations

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

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian, Yuanbin Zhang, [ ... ], Chenjun Hu

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

The anti-angiogenic and anti-proliferative activity of n-benzoyl-3-phenyl isoserine derivative containing 1,2,3-triazole and quinoline rings

Nawar Raad Hussein, Hayder B. Sahib, Zahraa Sabbar Omran

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

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