{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T03:57:03Z","timestamp":1781150223614,"version":"3.54.1"},"reference-count":70,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2026,6,10]],"date-time":"2026-06-10T00:00:00Z","timestamp":1781049600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Phosphoribosyl transferase (Rv3806c) is a key enzyme in Mycobacterium tuberculosis. It is involved in the biosynthesis of decaprenylphosphoryl arabinofuranose, which is the sole donor of arabinofuranose residues in the biosynthesis of arabinogalactan and lipoarabinomannan. Inhibition of Rv3806c disrupts cell wall assembly, making it an attractive target for anti-tuberculosis drug development. In this study, a structure-based computational approach was employed to find natural inhibitors of Rv3806c. In silico ADMET filtration of 36,530 compounds from the Natural Products Atlas (NPAtlas) database and 105,909 compounds from the Bioactivity of Indian Medicinal Plants (BIMP) database yielded 285 and 553 compounds, respectively. Molecular docking analysis identified four compounds (NPA004179, NPA011911, BIMP003941, and BIMP004391) with binding affinities (\u22128.2, \u22127.5, \u22127.8, and \u22128.6 kcal\/mol), respectively, stronger than the binding affinity of the native ligand (\u22127.2 kcal\/mol). Molecular dynamics simulations demonstrated that all complexes exhibited low structural deviation, consistent hydrogen bonding, and stable protein\u2013ligand compactness throughout the simulation period. MMPBSA analysis revealed thermodynamic stability of the Rv3806c\u2013ligand complexes with binding energies ranging from (\u201314.91 to \u201326.30 kcal\/mol). These computational findings may serve as a useful starting point for further optimization and experimental validation towards anti-tuberculosis therapeutics targeting Rv3806c.<\/jats:p>","DOI":"10.3390\/ijms27125258","type":"journal-article","created":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T02:59:31Z","timestamp":1781146771000},"page":"5258","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Structure-Based Virtual Screening of Natural Product-Derived Inhibitors Targeting Rv3806c in the Decaprenylphosphoryl-d-Arabinose Biosynthetic Pathway of Mycobacterium tuberculosis"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-9810-9054","authenticated-orcid":false,"given":"Muhammad Ibrash","family":"Khan","sequence":"first","affiliation":[{"name":"Department of Biotechnology, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2323-4961","authenticated-orcid":false,"given":"Irfa","family":"Asghar","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4778-9937","authenticated-orcid":false,"given":"Bedur Faleh Ali","family":"Albalawi","sequence":"additional","affiliation":[{"name":"Department of Biology, University of Tabuk, Tabuk 71491, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1745-4757","authenticated-orcid":false,"given":"Allah","family":"Ditta","sequence":"additional","affiliation":[{"name":"Department of Environmental Sciences, Shaheed Benazir Bhutto University Sheringal, Dir (U) 18000, Pakistan"},{"name":"School of Biological Sciences, The University of Western Australia, Perth, WA 6009, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samavia","family":"Akhter","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Tayyab","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Syed Basit","family":"Shah","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Usama Bin","family":"Asghar","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maria Kanwal","family":"Ali","sequence":"additional","affiliation":[{"name":"Institute of Nuclear Medicine, Oncology and Radiotherapy (INOR), Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3654-6529","authenticated-orcid":false,"given":"Sajid","family":"Ali","sequence":"additional","affiliation":[{"name":"Institute of Biotechnology and Microbiology, Bacha Khan University, Charsadda 24420, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Manan","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Biotechnology and Genetic Engineering, Hazara University, Mansehra 21300, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Imtiaz","sequence":"additional","affiliation":[{"name":"Soil and Environmental Biotechnology Division, National Institute for Biotechnology and Genetic Engineering-College (NIBGE-C), Faisalabad 38000, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8056-9245","authenticated-orcid":false,"given":"Muhammad","family":"Ali","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,6,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1111\/ina.12232","article-title":"Indoor Environmental Control of Tuberculosis and Other Airborne Infections","volume":"26","author":"Nardell","year":"2016","journal-title":"Indoor Air"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"3247","DOI":"10.1093\/brain\/awae066","article-title":"Distinctive Antibody Responses to Mycobacterium 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