Journal of Computational Biophysics & Chemistry @WSJCBC
A @worldscientific publication, JCBC is an SCI-E & Scopus-indexed journal covering #compchem & #biophysics. ISSN (print): 2737-4165 | ISSN (online): 2737-4173 worldscientific.com/worldscinet/jc… Singapore Joined May 2022-
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📢 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
📢 NEW PAPER! Shreyansh Suyash et al. reveal how luteolin allosterically inhibits tyrosinase while apigenin activates Tyrp2, showing how a single hydroxyl group drives opposite effects on melanin synthesis. 📖: doi.org/10.1142/S27374… #compchem #MolecularDynamics
📢 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
📢 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! 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! 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! 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
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