Lysine-specific demethylase 1 (LSD1/KDM1A) has emerged as a promising therapeutic target for treating various cancers (such as breast cancer, liver cancer, etc.) and other diseases (blood diseases, cardiovascular diseases, etc.), owing to its observed overexpression, thereby presenting significant opportunities in drug development. Since its discovery in 2004, extensive research has been conducted on LSD1 inhibitors, with notable contributions from computational approaches. This review systematically summarizes LSD1 inhibitors investigated through computer-aided drug design (CADD) technologies since 2010, showcasing a diverse range of chemical scaffolds, including phenelzine derivatives, tranylcypromine (abbreviated as TCP or 2-PCPA) derivatives, nitrogen-containing heterocyclic (pyridine, pyrimidine, azole, thieno[3,2-b]pyrrole, indole, quinoline and benzoxazole) derivatives, natural products (including sanguinarine, phenolic compounds and resveratrol derivatives, flavonoids and other natural products) and others (including thiourea compounds, Fenoldopam and Raloxifene, (4-cyanophenyl)glycine derivatives, propargylamine and benzohydrazide derivatives and inhibitors discovered through AI techniques). Computational techniques, such as virtual screening, molecular docking and 3D-QSAR models, have played a pivotal role in elucidating the interactions between these inhibitors and LSD1. Moreover, the integration of cutting-edge technologies such as artificial intelligence holds promise in facilitating the discovery of novel LSD1 inhibitors. The comprehensive insights presented in this review aim to provide valuable information for advancing further research on LSD1 inhibitors.

The stimulator of interferon genes (STING) plays a significant role in immune defense and protection against tumor proliferation. Many cyclic dinucleotide (CDN) analogues have been reported to regulate its activity, but the dynamic process involved when the ligands activate STING remains unclear. In this work, all-atom molecular dynamics simulations were performed to explore the binding mode between human STING (hSTING) and four cyclic adenosine–inosine monophosphate analogs (cAIMPs), as well as 2′,3′-cGMP-AMP (2′,3′-cGAMP). The results indicate that these cAIMPs adopt a U-shaped configuration within the binding pocket, forming extensive non-covalent interaction networks with hSTING. These interactions play a significant role in augmenting the binding, particularly in interactions with Tyr167, Arg238, Thr263, and Thr267. Additionally, the presence of hydrophobic interactions between the ligand and the receptor further contributes to the overall stability of the binding. In this work, the conformational changes in hSTING upon binding these cAIMPs were also studied and a significant tendency for hSTING to shift from open to closed state was observed after binding some of the cAIMP ligands.

To address challenges associated with the water–food nexus under climate change and population growth, a multifunctional cellulose-based superabsorbent hydrogel (L-CF/CMCAA-1ATP) was developed by incorporating carboxyl-functionalized lotus cellulose fibers (L-CF) derived from waste lotus stems via deep eutectic solvent extraction and spray drying into a carboxymethyl cellulose/acrylic acid/attapulgite hydrogel network. Under optimized conditions, the L-CF/CMCAA-1ATP hydrogel exhibited an equilibrium swelling capacity of 1979 g/g in deionized water and retained 74.37% of absorbed water after 250 min at 75 °C. Soil application significantly improved water-holding capacity (40.11% to 56.55%) and maintained 34.41% water retention after 21 days. Additionally, cumulative nitrogen, phosphorus, and potassium losses were reduced by 28.84%, 28.56%, and 42.23%, respectively, after five leaching cycles, with DFT calculations indicating that nutrient retention arises from hydrogen-bonding interactions with carboxyl, hydroxyl, and siloxane groups in the hydrogel network. Agricultural assays demonstrated enhanced maize growth, with chlorophyll content increasing by 21.56% compared with the control. Cell viability remained above 95% at all tested concentrations, confirming low cytotoxicity. These results demonstrate that the L-CF/CMCAA-1ATP superabsorbent hydrogel combines excellent water absorbency, water retention, nutrient conservation, plant growth promotion, and low in vitro cytotoxicity, highlighting its potential as a waste-valorization approach for utilizing agricultural residues and improving water and nutrient management in agriculture.