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📢 NEW PAPER! Muhammad Naveed et al. explore differentially expressed genes (DEGs) linked to lung cancer by molecular docking of HGPRT with DBP, identifying sRAGE as a potential target to counteract oxidative stress and slow tumor growth. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Bingxu Wang et al. apply persistent path homology to carboranes, achieving up to 0.99 correlation in stability predictions. A powerful tool for multi-element cluster physics! 📖: doi.org/10.1142/S27374… #compchem #topology #clustering

📢 NEW PAPER! Mohamed A. Soltan et al. identified gp40/15 & TRAP C-1 as key Cryptosporidium parvum vaccine targets. Computational results support its potential; wet lab validation is needed. 📖: doi.org/10.1142/S27374… #compchem #vaccines

📢 NEW PAPER! Aqsa Riaz et al. analyzed SARS-CoV-2 spike mutations, revealing that Omicron RBD binds ACE2 more tightly due to key mutations. Docking studies suggest immune evasion, highlighting the need for updated therapeutics. 📖: doi.org/10.1142/S27374… #compchem #covid

👥 We are delighted to announce that Professor J. Andrew McCammon, from UC San Diego UC San Diego has joined JCBC as Advisory Editor! Welcome to the JCBC family! 🥳

📢NEW PAPER! D. Vaigundan et al. analyzed ferritin’s Fe²⁺ to Fe³⁺ oxidation, identifying π-H paths for electron transfer and proton translocation. Findings suggest a role in proton gradients for oxidative phosphorylation. 📖: doi.org/10.1142/S27374… #compchem #ferritin

📢 NEW PAPER! Ye Li and Cuiqi Weng modeled pQSAR for Prk PBD-binding peptides, guiding genetic evolution to enhance affinity. Designed peptides Pm72 & Pm74 showed 3.1x & 4.6x improved binding, offering insights for therapeutic development. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Saul Goldman developed a model to predict intra-ocular gas bubble dissolution, showing how N2/O2 ratios impact clinical lifespan, improving treatment planning. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Arafa H. Aly et al. developed a nanoscale gas sensor using photonic crystals, achieving high sensitivity (1791 nm/RIU) and strong performance (FoM of 2287), making it a promising candidate for accurate air quality detection. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Muhammad Adnan et al. designed AR1–AR9 non-fullerene acceptors for organic solar cells, improving absorption, charge mobility, and efficiency, boosting power conversion. 📖: doi.org/10.1142/S27374… #compchem #DFT

📢 NEW PAPER! Mohamed A. Soltan et al. investigated MAD2L1 in a pan-cancer model, revealing its oncogenic role via immune suppression. MAD2L1 upregulation correlated with poor prognosis, MDSC infiltration, and NK cell reduction. 📖: doi.org/10.1142/S27374… #compchem #omics

📢 NEW PAPER! Elvis Awuni identified Pep4 and Pep7 as potential MreB inhibitors, disrupting polymerization and ATP-dependent dynamics—a novel antibacterial strategy. 📖: doi.org/10.1142/S27374… #compchem #molecularmodelling

📢 NEW PAPER! Muhammad Naveed et al. identified CHEMBL294878 as a potential drug for chronic bronchitis, targeting the Beta-2 adrenergic receptor with strong binding affinity and no evident toxicity. 📖: doi.org/10.1142/S27374… #compchem #drugdiscovey

📢 NEW PAPER! K. J. Rajimon et al. synthesized a Schiff base with luminescence, antimicrobial, antioxidant, and anti-inflammatory properties, showing good biocompatibility. 📖: doi.org/10.1142/S27374… #compchem #moleculardocking #moleculardynamics

📢 NEW PAPER! Muhammad Naveed et al. identified shared genetic and molecular pathways between ASD and HD using transcriptomic and PPI network analysis, highlighting potential therapeutic targets. 📖: doi.org/10.1142/S27374… #compchem #autism #asd #Huntington

📢 NEW PAPER! Subhadip Banerjee and B. L. Bhargava used ab initio MD to study stacked A–T and G–C pairs in water, revealing distinct orientations, stability differences, and hydrogen bonding patterns. 📖: doi.org/10.1142/S27374… #compchem #moleculardynamics

📢 NEW PAPER! F. Shogi et al. modeled GSK2256098 binding to FAK using molecular docking and MD simulations, providing structural insights for developing selective FAK inhibitors. 📖: doi.org/10.1142/S27374… #compchem #cancer #moleculardynamics

📢 NEW PAPER! Hongsong Feng et al. introduced persistent Mayer homology (PMH) for multiscale molecular representation, improving protein-ligand binding affinity predictions in AI-assisted drug design. 📖: doi.org/10.1142/S27374… #compchem #drugdesign #machinelearning