{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T08:10:10Z","timestamp":1776413410441,"version":"3.51.2"},"reference-count":51,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T00:00:00Z","timestamp":1776384000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Pharmacol."],"abstract":"\n Ethnopharmacological Relevance<\/jats:title>\n \n Verbascum thapsus<\/jats:italic>\n L. is a prized medicinal plant from the Kashmir Himalaya traditionally utilized to treat many ailments, yet its active metabolites against antimicrobial mechanisms remain unclear.\n <\/jats:p>\n <\/jats:sec>\n \n Aim of the Study<\/jats:title>\n \n This work envisages an integrated\n in-silico<\/jats:italic>\n and\n in-vitro<\/jats:italic>\n approach to mechanistically investigate broad-spectrum antimicrobial activity of carpachromene, a supradecorated phytochemical from\n V<\/jats:italic>\n .\n thapsus<\/jats:italic>\n .\n <\/jats:p>\n <\/jats:sec>\n \n Materials and Methods<\/jats:title>\n \n Carpachromene was isolated through cold extraction from\n V<\/jats:italic>\n .\n thapsus<\/jats:italic>\n , followed by silica gel column chromatography with an optimized polarity solvent system, yielding a whitish amorphous solid confirmed by XRD, FTIR,\n 1<\/jats:sup>\n H NMR and\n 13<\/jats:sup>\n C NMR spectroscopy.\n In-silico<\/jats:italic>\n analyses encompassed molecular docking of carpachromene against key microbial drug targets like sterol 14-\u03b1 demethylase (CYP51), Dihydropteroate synthase (DHPS), GyrB ATPase domain, and Penicillin-Binding Protein 1 (PBP-1) followed by 100 ns molecular dynamics simulations assessing RMSD, RMSF, dynamic cross-correlation matrix (DCCM), principal component analysis (PCA), radius of gyration (Rg), and solvent accessible surface area (SASA).\n In-vitro<\/jats:italic>\n antimicrobial activity was assessed using the agar well-diffusion method against clinical isolates: bacterial pathogens (\n Escherichia coli<\/jats:italic>\n OP268610,\n Staphylococcus aureus<\/jats:italic>\n OP268597,\n Salmonella enterica<\/jats:italic>\n OP268585,\n Pseudomonas aeruginosa<\/jats:italic>\n OP268614,\n Klebsiella pneumoniae<\/jats:italic>\n OP268611,\n Bacillus cereus<\/jats:italic>\n OP268602) and fungal pathogens (\n Aspergillus niger<\/jats:italic>\n MTCC183,\n A. fumigatus<\/jats:italic>\n MTCC282,\n Candida albicans<\/jats:italic>\n MTCC343), evaluating concentration-dependent inhibition zones relative to standard controls (ciprofloxacin for bacteria; fluconazole for fungi).\n <\/jats:p>\n <\/jats:sec>\n \n Results<\/jats:title>\n \n Docking studies revealed robust binding affinities for carpachromene, ranging from \u22129.3 to \u221210.5\u00a0kcal\/mol across targets (CYP51: \u221210.5\u00a0kcal\/mol;\n E. coli<\/jats:italic>\n DHPS: \u22129.6\u00a0kcal\/mol;\n S. aureus<\/jats:italic>\n GyrB: \u22129.4\u00a0kcal\/mol; PBP-1: \u22129.3\u00a0kcal\/mol) driven by hydrogen bonding (e.g., with active-site residues like Asp 73, Thr 165, Gly 77 in GyrB ATPase) and other hydrophobic interactions. MD simulations affirmed complex stability (RMSD: 1.2\u20131.5\u00a0\u00c5; RMSF: 0.69\u20131.07\u00a0\u00c5), with persistent intermolecular contacts, and coordinated residue motions via DCCM\/PCA.\n In-vitro<\/jats:italic>\n results revealed potent, dose-dependent activity, yielding maximum inhibition zones of 21\u00a0mm against\n S. enterica<\/jats:italic>\n (50\u00a0\u03bcg\/mL) and 10\u00a0mm against\n C. albicans<\/jats:italic>\n .\n <\/jats:p>\n <\/jats:sec>\n \n Conclusion<\/jats:title>\n \n The mechanistic insights from computational analysis corroborated with\n in-vitro<\/jats:italic>\n observations, highlighting carpachromene as a promising multi-target antimicrobial scaffold. These findings support supradecoration strategies for advancing carpachromene toward novel drug development against antimicrobial resistance.\n <\/jats:p>\n <\/jats:sec>","DOI":"10.3389\/fphar.2026.1785267","type":"journal-article","created":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T07:28:27Z","timestamp":1776410907000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Chemico-biological evaluation of carpachromene against key antimicrobial protein targets: an integrated in-silico, in-vitro approach for mechanistic insights"],"prefix":"10.3389","volume":"17","author":[{"given":"Aarif","family":"Nazir","sequence":"first","affiliation":[{"name":"Advanced Research Lab, Department of Zoology, University of Kashmir","place":["Jammu and Kashmir, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ibraq","family":"Khurshid","sequence":"additional","affiliation":[{"name":"Department of Zoology, Central University of Kashmir","place":["Ganderbal Kashmir, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shaista","family":"Masarat","sequence":"additional","affiliation":[{"name":"Hydrobiology Lab, S.P College, Cluster University of Srinagar","place":["Jammu and Kashmir, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mushtaq A.","family":"Mir","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory, College of Applied Medical Sciences, King Khalid University","place":["Abha, Saudi Arabia"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nasreena","family":"Bashir","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory, College of Applied Medical Sciences, King Khalid University","place":["Abha, Saudi Arabia"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Masood Ahmad","family":"Rizvi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, School of Physical and Mathematical Sciences, University of Kashmir","place":["Jammu and Kashmir, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ishteyaq Majeed","family":"Shah","sequence":"additional","affiliation":[{"name":"Advanced Research Lab, Department of Zoology, University of Kashmir","place":["Jammu and Kashmir, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Venkatramanan","family":"Varadharajan","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, PSG College of Technology","place":["Coimbatore, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fayaz","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Advanced Research Lab, Department of Zoology, University of Kashmir","place":["Jammu and Kashmir, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Basharat Ahmad","family":"Bhat","sequence":"additional","affiliation":[{"name":"Department of Bio-Resources, School of Biological Sciences, University of Kashmir","place":["Jammu and Kashmir, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1965","published-online":{"date-parts":[[2026,4,17]]},"reference":[{"key":"B1","first-page":"1","article-title":"Molecular dynamic simulations and molecular docking as a potential way for designed new inhibitor drug without resistance","volume":"21","author":"Aghajani","year":"2022","journal-title":"Tanaffos"},{"key":"B2","doi-asserted-by":"publisher","first-page":"100081","DOI":"10.1016\/j.glmedi.2024.100081","article-title":"Antimicrobial resistance: impacts, challenges, and future prospects","volume":"2","author":"Ahmed","year":"2024","journal-title":"J. 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