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Chemical bonding

Structure-based discovery of a novel Granzyme A (GZMA) inhibitor for autism spectrum disorder through integrative transcriptomics, virtual screening, and long-timescale molecular dynamics simulations

Metab Alharbi, Abdulrahman Alshammari, [ ... ], Talal Alshammari

3D CNN-CVAE and LSTM-guided de novo design of rotigotine derivatives targeting dopamine D1 and D3 receptors in restless legs syndrome

Sinan Eliaçık, Nouman Ali

Identification of flavonoids from natural products against hyperlipidaemia through computational approaches

Nurnazira Hanis Mustaffar Kamal, Nurul Azira Ismail, Ernie Zuraida Ali

Computational identification of natural CXCR4-binding candidates relevant to endometriosis and ovarian cancer progression

Sinan Karageçili, Deniz Inan, Nouman Ali

Investigating the anticancer potential of phytochemicals from the mangrove Rhizophora mucronata as inhibitors of lung cancer-associated proteins: Insights from multiscale computational and in silico analyses

Zena Abdul-Ameer Mahdi, Batool Shakir Abed AlmjalawI, [ ... ], Sarah Alwan Malik Al-Yasiri

Identification of new fucosyltransferase-8 inhibitors: An integrated biochemical, biophysical, and computational approach

Muhammad Awais, Noor Rahman, [ ... ], Humaira Zafar

Riboflavin-sensitized UVA collagen crosslinking produced a controllable, dose-dependent increase in the nanomechanical strength of ex vivo bovine dura mater

Ioannis Vasilikos, Sukesh Mysore Swamy, [ ... ], Jürgen Beck

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

Ambient light drives verteporfin-induced protein cross-linking during standard laboratory sample processing

Konstantinos G. Baroutis, Victor San Martin C. Corrêa, [ ... ], Demetrios G. Vavvas

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

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