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Hydrogen bonding

Methylene blue removal from water using chaya-derived biochar: Effect of metabolite extraction on adsorption

Viviana Roche-Llerena, Leonardo Hernández, [ ... ], María A. Fernández-Herrera

All-atom molecular dynamics simulation of Cyclophilin A in complex with Sanglifehrin A

Zahra Aliabadi, Alireza Mohebbi

Mechanistic inhibition of herpes simplex virus-1 UL21 immune-evasion function by natural-product scaffolds: A multi-tier docking, dynamics, and energetic profiling approach

Muhammad Suleman, Imtiaz Ali, [ ... ], Hadi M. Yassine

UPLC-MS metabolite profiling and antioxidant efficacy of Neopestalotiopsisclavispora isolated from Oroxylum indicum (L.) Kurz Stem Bark

Sushma Swaroopa, Amshumala Bhoothakallu Lolajaksha, [ ... ], Sharmila Kameyanda Poonacha

Acute Myeloid Leukemia(AML) proteins for in silico drug design using pharmacophore modeling, molecular docking and molecular dynamics simulation

Partho Bosu, Tonmoy Adhikary, [ ... ], Payer Ahmed

Phycocyanobilin: A potential bioactive compound from Arthrospira platensis targeting LYN protein associated with systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

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

Doni Dermawan, Nasser Alotaiq

A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations

Tengyao Niu, Xiao Zhang, [ ... ], Haifeng Yuan

Bis-hydrophobic 5-(1,2-dithiolan-3-yl)pentanamide budding leads targeting brain sigma-1 receptors

Rafael Flores, Kapembwa Musenda, [ ... ], Donald Sikazwe

Enhancing the solubility of puerarin via melt sonocrystallization

Yaxiang Gong, Jiafu Wen, Wenqi Liu

Bioassay-guided isolation of antioxidant, antibacterial, and antidiabetic compounds from Aleuritopteris bicolor of Nepal: In vitro/in silico study

Rekha Bhandari, Sadikshya Sapkota, [ ... ], Khem Raj Joshi

Virtual screening of Kocuria oceani AT-1 metabolites as potential maize growth regulators under drought conditions using molecular docking and dynamics simulation

Muhammad Usama, Mahwish Salman, Ghulam Mustafa

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

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

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