Journal of Computational Biophysics & Chemistry

🥳 Exciting news! JCBC's CiteScore has increased from 3.1 last year to 3.6 this year (▲ 16%)! We are now Q2 in our Scopus category! We thank all editors for your rigorous handling of manuscripts, helping to raise the bar for JCBC. #compchem #bioinformatics #AcademicTwitter

📢 NEW PAPER! Hanane Mouada et al. show Origanum vulgare oil, especially carvacrol, binds SARS-CoV-2 proteins with stability and low toxicity, suggesting potential COVID-19 treatment. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Nabarun Mukhopadhyay et al. show Machilus macrantha compounds target arachidonic acid metabolism genes, proving anti-inflammatory potential via docking and simulations—promising new therapies. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Mohamed Elrobh et al. show 2-hydroxy-1,4-naphthoquinone and silibinin inhibit HSA glycation, restore structure, and bind key sites, suggesting strong antiglycation potential. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Noureddine El Ouasti et al. used ML on 6362 molecules to predict hERG inhibition; potent inhibitors have fewer H-bond acceptors, lower TPSA, higher cLogP. Random Forest showed strong accuracy. 📖: doi.org/10.1142/S27374… #compchem #MachineLearning

📢 NEW PAPER! Saba Parveen et al. found Eleusine coracana compounds with strong HSP90AA1 binding and drug-like traits, showing promise as safer prostate cancer treatments. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Hatice Akkaya and Aydın Özmaldar found quercetin, luteolin & apigenin from Achillea arabica bind strongly to mTOR, Akt & ERK pathways, showing promise as safer options for liver cancer treatment. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Falak Chaudhry et al. designed 19 DO3 derivatives with boosted π-conjugation and donor-acceptor groups; D19 showed a 6x higher hyperpolarizability than DO3, making them strong NLO candidates. 📖: doi.org/10.1142/S27374… #compchem #DFT

📢 NEW PAPER! Sree Haryini et al. identify novel compounds targeting LpxA, LpxC, and LpxH enzymes in A. baumannii, showing strong binding and potential as new antibiotics against resistant Gram-negative bacteria. 📖: doi.org/10.1142/S27374… #compchem #VirtualScreening

📢 NEW PAPER! Shu Meng et al. reveal how 15 noncovalent inhibitors target the EGFR T790M mutation, identifying 2 Staurosporine analogs as selective leads against drug-resistant cancer. 📖: doi.org/10.1142/S27374… #compchem #DrugResistance

📢 NEW PAPER! Malik Muhammad Asif Iqbal et al. designed 4 new organic solar cell acceptors with narrow gaps and strong absorption (λmax 560–698 nm), promising better efficiency. 📖: doi.org/10.1142/S27374… #compchem #acceptor

📢 NEW PAPER! Athira E. et al. studied vanillic acid’s antioxidant potential via DFT and NBO analyses, finding that adding electron-donating groups boosts activity and safety, outperforming BHT in toxicity tests. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Sergey Shityakov et al. docked 10 wine tannin ligands with 27 TAS2Rs, finding 3 receptor clusters and strong binding of catechin, epicatechin, and flavan-3-ol linked to bitterness. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Mohammad Furkan et al. used molecular dynamics to show coumarin inhibits amyloid beta (Aβ) aggregation by reducing β-sheet formation, highlighting its potential as a therapeutic agent for Alzheimer’s disease. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Zeeshan Khan et al. identified 10 FDA-approved drugs as potential inhibitors of human agmatinase (AGMAT), offering new leads for cancer therapy via computational screening. 📖: doi.org/10.1142/S27374… #compchem #HomologyModeling

📢 NEW PAPER! Muhammad Adil et al. reveal that MCP-1 and VEGF gene variants, influenced by lifestyle factors like diet and exercise, play key roles in immune response and healthy aging, highlighting genetic-lifestyle interplay in aging. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Rasim Farraj Muslim et al. synthesized lactozepine, a novel bicyclic δ-lactam–oxazepine compound showing strong antibacterial activity against S. pneumoniae, antioxidant effects, and stable binding in docking and MD simulations. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! C. Zakiya Fathima et al. identified hydrazine-linked thiazole derivatives as potent MAO-B inhibitors, with T19 showing top activity and BBB permeability, supported by docking, QSAR, and MD simulations. 📖: doi.org/10.1142/S27374… #compchem #Parkinsons

📢 NEW PAPER! Pinkal Patel et al. synthesized hybrid bipyrimidine derivatives with potent anticancer activity. PP-10 showed equipotent effects to doxorubicin in MCF-7 and A549 cells, highlighting promise as lead molecules. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Malahat Kurbanova et al. synthesized TTHD and confirmed its crystal structure via XRD. DFT, NBO, QTAIM, and Hirshfeld analyses revealed its stability, electronic properties, and NLO potential. 📖: doi.org/10.1142/S27374… #compchem

📢 NEW PAPER! Fakhar Hussain et al. designed DPP-furan-based nonfullerene acceptors (H1–H5) with narrow band gaps, red-shifted absorption, and high charge mobility, highlighting H3 for efficient organic solar cells. 📖: doi.org/10.1142/S27374… #compchem