📢 NEW PAPER! Yeman Zhou et al. use scRNA-seq to profile metastasis microenvironments in LUAD, identify 9 key prognostic genes, and build a nomogram linking high-risk groups to TMB, drug sensitivity, and survival. 📖: doi.org/10.1142/S27374… #compchem #MetastasisSignature

📢 NEW PAPER! Muniyandi Vijayalakshmi et al. report Semecarpus anacardium phytocompounds targeting BACE-1 in Alzheimer’s. Amentoflavone showed strong binding, stability, and no toxicity, suggesting anti-Aβ potential. 📖: doi.org/10.1142/S27374… #compchem #Alzheimers #AChE

📢 NEW PAPER! Cibe Chakaravarthy Murali et al. report 5,7-dihydroxy-3-isoprenyl flavone from Sida cordifolia as a potent NMDA binder for epilepsy. Docking & MD simulations suggest its potential as an anti-epileptic lead. 📖: doi.org/10.1142/S27374… #compchem #NetworkAnalysis

📢 NEW PAPER! A. S. Aruna et al. use a network-based model (NIMCVDA) to predict drug–virus links for COVID-19. It prioritized repurposable antivirals with high accuracy (AUC=0.90). 📖: doi.org/10.1142/S27374… #compchem #COVID19 #SARSCoV2

📢 NEW PAPER! Bo-Wei Zhao et al. present DRGDL, a graph deep learning model for drug–disease association prediction. By combining lower- and higher-order features, it outperforms existing methods on benchmark datasets. 📖: doi.org/10.1142/S27374… #compchem #GraphDeepLearning

📢 NEW PAPER! Tauseef Khan et al. present Serenity, a deep learning-based chatbot for mental health counseling. Combining RoBERTa and EmpDG, it detects emotions and generates empathetic responses to complement human counselors. 📖: doi.org/10.1142/S27374… #compchem #ChatBot

📢 NEW PAPER! Damilola Samuel Bodun et al. used ML and structure-based screening to identify CHEMBL502014 as a stable, promising aromatase inhibitor for breast cancer, highlighting drug repurposing’s potential. 📖: doi.org/10.1142/S27374… #compchem #MachineLearning

📢 NEW PAPER! Muhammad Naveed et al. found TOP2A, UBE2C & CKS2 overexpressed in bladder & prostate cancers, linked to poor survival. Sitagliptin showed strong binding to these oncogenes, highlighting its potential as a targeted therapy. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Alaa M. Elgohary et al. identify two marine macrolides, laulimalides LA4 and LA18, as promising SARS-CoV-2 Mpro inhibitors via virtual screening and molecular dynamics, highlighting natural compounds’ antiviral potential. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Marwa Melliti et al. characterize Medicago marina essential oil microemulsions showing strong antibacterial, antibiofilm, and anticoagulant effects, with β-ionone as a key active compound—promising for food preservation. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Mithlesh Yadav et al. synthesized 5-NPIC derivatives as anticancer agents, highlighting compound 5j for strong efficacy. Molecular docking & dynamics confirmed stable binding, paving the way for new cancer drug development. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Aydın Özmaldar and Hatice Akkaya show that compounds from Matricaria chamomilla—apigenin, quercetin, and galaxolide—bind stably to IL-6, JAK-1, and TNF-α, highlighting their potential as inhibitors for rheumatoid arthritis. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Atul Pawar et al. used AI to design novel inhibitors targeting MmpL3 in Mycobacterium tuberculosis, identifying 5 compounds with stable binding and promising drug-like properties for TB treatment. 📖: doi.org/10.1142/S27374… #compchem #MachineLearning

📢 NEW PAPER! Bachir Benarba et al. used in-silico modeling to predict how phenolic compounds like kaempferol and vanillin inhibit cancer by targeting CDK1 and MMP9, showing strong binding and potential to suppress tumor growth. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Athira Maria John et al. show azoimidazole-substituted azobenzene (E-2g) has faster photoisomerization and strong nonlinear absorption, making it a promising optical limiter. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! George Hanson et al. screened 43k+ natural products against the Dengue envelope protein and identified 4 lead compounds predicted to block viral entry by targeting the β-OG binding pocket. MD simulations suggest stable binding. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Ahmed M. Metwaly et al. report T-1-BA-loaded chitosomes with enhanced anticancer effects on Hct116/A549 cells via improved cytotoxicity, apoptosis, and migration inhibition—showing promise for targeted cancer therapy. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Saqib Ishaq et al. designed an in silico multi-epitope vaccine against Prevotella copri, showing strong TLR4 binding, antigenicity, stability, and non-allergenicity, offering promise for future therapies. 📖: doi.org/10.1142/S27374… #compchem #vaccines

📢 NEW PAPER! Nitish Singh Jangwan et al. used network pharmacology, docking, and MD simulations to show Rhododendron arboreum bioactives (amyrin, pectolinarigenin) stably target NAFLD-related proteins, clarifying its therapeutic potential. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Joseph Iruthayaraj Ragavan et al. synthesized 7THFP and combined QM, docking, and in vitro studies to show its anticancer potential, favorable drug-likeness, and low toxicity against MCF-7 cells. 📖: doi.org/10.1142/S27374… #compchem #DFT #MolecularDocking