Original ResearchPublished 14 July 2026In silico identification of organosulfur compounds from Allium ascalonicum L. as potential inhibitors of influenza A (H5N1): integrated DFT, docking, and molecular dynamics analysisRangga Adhi Prastika · Alifaghi Pahlevi Ervianto Putra · Muhammad Alesha Fadhana · Volta Kellik Setiawan · Moh. Royhan Afnani · Sukma Sahadewa · Fara Disa Durry · Aswin Rafif Khairullah · I Made Dwi Mertha Adnyana · Abhishek Singh · Maksim Rebezov · Abdugani Abdurasulov · Vikash Jakhmola · Nitin Sharma · Nadezhda V. Kupaeva · Imam Siswanto · Arif Nur Muhammad Ansori · Arli Aditya ParikesitFrontiers in Virologydoi 10.3389/fviro.2026.1857484
Original ResearchPublished 9 July 2026Virtual screening and mechanistic elucidation of myricetin as a quorum sensing inhibitor targeting AhyI in Aeromonas hydrophilaBingxin Li · Qiyu Gu · Boqiang Wei · Hui Geng · Li XiongFrontiers in Aquaculturedoi 10.3389/faquc.2026.1815299
Mini ReviewPublished 9 July 2026Computational screening of plant-derived compounds against SARS-CoV-2: methodological trends, limitations, and opportunitiesAlejandra Ojeda-Pérez · Rocío Borges-Argáez · Norberto Sánchez-CruzFrontiers in Drug Discoverydoi 10.3389/fddsv.2026.1882806
Original ResearchPublished 18 June 2026Identification of novel DNA gyrase B inhibitors in Mycobacterium species using integrated computational approachesJagritee Yadav · Lalhmangaihzuali · Harish Shukla · Anshuman Chandra · Sudhir Kumar Singh · Meenakshi SinghFrontiers in Tuberculosisdoi 10.3389/ftubr.2026.1854329
Original ResearchPublished 11 June 2026Computational analysis and validation of UGT1A1/4 missense variants impacting tecovirimat metabolism in monkeypox patientsAmro A. Abdelazim · Sameh E. Hassanein · Mohamad Maged · Nada S. Al-Theyab · Itoh Kimiko · Kotb A. AttiaFrontiers in Systems Biologydoi 10.3389/fsysb.2026.1821230
Mini ReviewPublished 2 June 2026Intrinsic elaboration of prefrontal modularity: a dual-control model of axon bundling and synaptic dockingTetsuo Yamamori · Akiya Watakabe · Henrik SkibbeFrontiers in Neuroanatomydoi 10.3389/fnana.2026.1761080
Original ResearchPublished 21 May 2026Tolazoline, an alpha-adrenergic antagonist, may also block xylazine at off-target sites as inferred from molecular dockingGiuseppe Floresta · Vincenzo Patamia · Alberto Granzotto · Davide Arillotta · Gabriele Duccio Papanti · Amira Guirguis · John M. Corkery · Giovanni Martinotti · Stefano L. Sensi · Fabrizio SchifanoFrontiers in Chemical Biologydoi 10.3389/fchbi.2026.1806456
Original ResearchPublished 15 May 2026Virtual screening and molecular dynamics simulations of cannabinoid receptor 2 agonists as drug candidates for osteoarthritis therapyFernanda F. De Souza · Juliana F. Vilachã · Heberth De Paula · Kathia Maria HonorioFrontiers in Drug Discoverydoi 10.3389/fddsv.2026.1809420
Original ResearchPublished 21 April 2026Elucidating the potential of green synthesis: formulation of nanofungicide from agricultural wastes against Fusarium oxysporum f. sp. capsiciSaika Bashir · Aneesa Batool · Mansoor Showkat · Suhail Ashraf · G. N. Yatoo · Jebi Sudan · Mohsin Altaf Hajini · Javed Iqbal A. Bhat · Zahoor Ahmad Bhat · Mudasir A. Mir · Bhagyashree Dhekale · Parvaze A. Sofi · Antonio Masi · Sajad Majeed ZargarFrontiers in Nanotechnologydoi 10.3389/fnano.2026.1727211
Original ResearchPublished 2 March 2026Identification of potential hub genes related to ferroptosis and hypoxia in dilated cardiomyopathy: a bioinformatic analysis with preliminary experimental validationXiqin Wang · Chrismis Novalinda Ginting · William LeslieExperimental Biology and Medicinedoi 10.3389/ebm.2026.10709
Original ResearchPublished 20 February 2026Roscovitine derivative optimization via molecular dynamics reveals potent and selective CDK5 bindersLorenzo Botta · Giovanni Carotenuto · Manuel Arcieri · Elena Di Nisio · Valerio Perticaroli · Tiziana Castrignanò · Raffaele Saladino · Rodolfo NegriFrontiers in Chemical Biologydoi 10.3389/fchbi.2026.1741100
Original ResearchPublished 30 January 2026A next-generation strategy for HIV-1 vaccination: computational design of a multi-epitope subunit vaccine targeting global circulating variantsSajid Khan · Zarlish Attique · Muhammad Hamza · Lingyu Li · Muhammad Imran · Li Yu · Suping ZhangFrontiers in Virologydoi 10.3389/fviro.2025.1705632
Brief Research ReportPublished 28 January 2026Structure-based virtual screening for TRPM8 modulatorsNivya James · Pedro J. BallesterFrontiers in Drug Discoverydoi 10.3389/fddsv.2026.1770904
Original ResearchPublished 16 January 2026Enhancing structure-based virtual screening of MDM2–p53 inhibitors: a benchmark of machine learning vs. traditional docking scoring functionsMarcia Yineth Castillo Tarazona · Gian Pietro MiscioneFrontiers in Drug Discoverydoi 10.3389/fddsv.2025.1731262
Original ResearchPublished 17 November 2025Network pharmacology-based strategy and phytochemical screening of antioxidants suggesting the potential anti-obesity relevance of soybean food barsTedi Rustandi · Fakhriah Hayati · Fatah Nugroho · Senya Puteri Amalia · Regina Nastasya · Ahmed MahalFrontiers in Natural Productsdoi 10.3389/fntpr.2025.1694933
Original ResearchPublished 10 November 2025New analogs of 5-substituted-2(1 H )-pyridone containing of natural amino acids as potential drugs in idiopathic pulmonary fibrosis. Investigation in silico and preliminary in vitroKrystyna Dzierzbicka · Maria Skrzypkowska · Monika Gensicka-Kowalewska · Mateusz Daśko · Bartosz SłomińskiActa Biochimica Polonicadoi 10.3389/abp.2025.15218
Epigenetics and EpigenomicsPublished 30 October 2025Epigenetic repurposing of carbohydrate metabolic inhibitors for insulin resistance: targeting DNMT1 and HDAC3 for β-cell restorationMuhammad Javid Iqbal · Luis A. SalazarFrontiers in Epigenetics and Epigenomicsdoi 10.3389/freae.2025.1691949
ParasitologyPublished 30 July 2025Guanine derivatives as promising candidates for the development of purine-based antimalarial drugsWorlanyo Tashie · Harry P. de Koning · Nancy O. Duah-Quashie · Neils B. QuashieFrontiers in Parasitologydoi 10.3389/fpara.2025.1634209
Soft MatterPublished 29 July 2024Using QSAR to predict polymer-drug interactions for drug deliveryAlison W. Xin · Edgardo Rivera-Delgado · Horst A. von RecumFrontiers in Soft Matterdoi 10.3389/frsfm.2024.1402702
CatalysisPublished 4 March 2024Adapting an acyl CoA ligase from Metallosphaera sedula for lactam formation by structure-guided protein engineeringNikolas Capra · Chloé Lelièvre · Océane Touré · Aurélie Fossey-Jouenne · Carine Vergne-Vaxelaire · Dick B. Janssen · Andy-Mark W. H. Thunnissen · Anne ZaparuchaFrontiers in Catalysisdoi 10.3389/fctls.2024.1360129
CatalysisPublished 16 January 2023Native amine dehydrogenases can catalyze the direct reduction of carbonyl compounds to alcohols in the absence of ammoniaAurélie Fossey-Jouenne · Laurine Ducrot · Ewald P. J. Jongkind · Eddy Elisée · Anne Zaparucha · Gideon Grogan · Caroline E. Paul · Carine Vergne-VaxelaireFrontiers in Catalysisdoi 10.3389/fctls.2023.1105948
NeuroenergeticsPublished 12 December 2011Activation of Astroglial Calcium Signaling by Endogenous Metabolites Succinate and Gamma-Hydroxybutyrate in the Nucleus AccumbensTünde Molnár · László Héja · Zsuzsa Emri · Ágnes Simon · Gabriella Nyitrai · Ildikó Pál · Julianna KardosFrontiers in Neuroenergeticsdoi 10.3389/fnene.2011.00007
