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Biochemical simulations

Elucidating the toxicogenomic mechanisms of DBP exposure on Hepatocellular carcinoma through network toxicology and molecular docking analysis

Dafei Dai, Nianzhao Yang, Fubao Liu, Xiaopeng Chen

Investigating potential molecular mechanisms linking 6PPD-quinone exposure to Intervertebral Disc Degeneration: A network toxicology, molecular docking, and molecular dynamics simulation study

Bin Yang, Xiangjin Wang, [ ... ], Qiansong He

Carbothioamide functionalized paroxetine analogues as antiparasitic agents targeting the hypoxanthine-guanine-xanthine phosphoribosyltransferase enzyme: Synthesis, characterization, biochemical, biophysical, and in silico studies

Laleen Hammal, Mukhtiyar Ali, [ ... ], Muhammad Iqbal Choudhary

A dual-functional antiviral and anticancer peptide to target intricate host-pathogen interacting proteins of human papillomavirus associated with head and neck cancer

Gayathri Ashok, Soumyadip Ghosh, [ ... ], Anand Anbarasu

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

Network toxicology, molecular docking and molecular dynamics simulations for bisphenol A neurotoxicity in depression pathogenesis

Jinlian Zhang, Yuanhao Ma, [ ... ], Ruikang Pang

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

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

FABP5 regulates an immunosuppressive microenvironment in hepatocellular carcinoma through the NF-κB/PD-L1 axis

Rui An, Shibing Hou, [ ... ], Danping Huang

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

Computational prediction of a multi-epitope Human Metapneumovirus vaccine candidate through integrated reverse vaccinology and pan-genomic approaches

Nazia Fairooz Alam, Moumita Chakrabarty, [ ... ], Md Mohaimenul Islam Tareq

A bioinformatic single-cell and structure-informed framework identifies a baicalin–CA2–keratinocyte state axis in atopic dermatitis

Boyan Yang, Guilin Zhou, Jun Dai

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