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Hydrogen bonding

Identification of antimicrobial compounds in Dipsacus inermis via phytochemical profiling, in vitro assessment, and advanced computational techniques

Drakhshaan, Tahir Ali Chohan, [ ... ], Muhammad Umer Khan

In-silico identification of anti-cholera phytochemicals from Indian medicinal plants

Khalilur Rahman, Yasmin Akter, [ ... ], Md. Mamun Monir

Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

Md. Mazedul Hasan, Md. Shaki Mostaid, [ ... ], Murad Hossain

Uralenol, Glycyrol, and Abyssinone II as potent inhibitors of fibroblast growth factor receptor 2 from anti-cancer plants: A deep learning and molecular dynamics approach

Alomgir Hossain, Md. Sanowar Hossan, [ ... ], Mohammad Nurul Matin

GC-MS based bioactive profiling of Phyllanthus niruri and its antibacterial potential through experimental and computational studies

Zubair Khalid Labu, Samira Karim, [ ... ], Sarder Arifuzzaman

Extraction of anthocyanins from jambolan fruit using ethanol and deep eutectic solvents: Bioactivity, cytotoxicity, and application as a natural colorant

Pedro Victor Crescêncio de Freitas, Carlos Eduardo de Araújo Padilha, [ ... ], Francisco Caninde de Sousa Junior

Oxyphenbutazone improves memory and learning impairments in LPS-induced neurotoxicity via modulating TGF-β/NF-κB/IκB-α pathways: In silico and in vivo study

Khalid Saad Alharbi, Muhammad Afzal, [ ... ], Imran Kazmi

Integrative pan-resistome and transcriptomic characterization reveals differential gene expression signatures in carbapenem-resistant Acinetobacter baumannii: Insights into efflux pump regulation and therapeutic targeting strategies

Mohanraj Gopikrishnan, George Priya Doss C

Integrative GC-MS, network pharmacology, and molecular dynamics elucidate synergistic anti-diabetic mechanisms of Chongqing Citrus reticulata ‘Dahongpao’ volatile oil via multi-target stabilization

Wanting Zhong, YaYi Xiong, [ ... ], Jian Wang

Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, [ ... ], Jun Jia

Bioactivity of Cyperus amuricus extracts against hepatocellular carcinoma and molecular docking analysis targeting the PI3K/AKT/mTOR pathway

Thanh Luan Nguyen, Thanh Khoi Tu, [ ... ], Hai Ha Pham Thi

Targeting epigenetic regulators: In-silico discovery of natural inhibitors against histone demethylase KDM4C

Mukesh Kumar, Anusha P, [ ... ], Prakash K. Shukla

Multi-objective QSAR prediction of ERα antagonists via SHAP-based interpretation

Jinhui Cao, Yanli Liu

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