{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,13]],"date-time":"2026-05-13T15:24:30Z","timestamp":1778685870735,"version":"3.51.4"},"reference-count":34,"publisher":"MDPI AG","issue":"18","license":[{"start":{"date-parts":[[2023,9,12]],"date-time":"2023-09-12T00:00:00Z","timestamp":1694476800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"King Saud University, Riyadh, Saudi Arabia","award":["RSPD2023R740"],"award-info":[{"award-number":["RSPD2023R740"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Marek\u2019s disease virus (MDV) is a highly contagious and persistent virus that causes T-lymphoma in chickens, posing a significant threat to the poultry industry despite the availability of vaccines. The emergence of new virulent strains has further intensified the challenge of designing effective antiviral drugs for MDV. In this study, our main objective was to identify novel antiviral phytochemicals through in silico analysis. We employed Alphafold to construct a three-dimensional (3D) structure of the MDV DNA polymerase, a crucial enzyme involved in viral replication. To ensure the accuracy of the structural model, we validated it using tools available at the SAVES server. Subsequently, a diverse dataset containing thousands of compounds, primarily derived from plant sources, was subjected to molecular docking with the MDV DNA polymerase model, utilizing AutoDock software V 4.2. Through comprehensive analysis of the docking results, we identified Disalicyloyl curcumin as a promising drug candidate that exhibited remarkable binding affinity, with a minimum energy of \u221212.66 Kcal\/mol, specifically targeting the DNA polymerase enzyme. To further assess its potential, we performed molecular dynamics simulations, which confirmed the stability of Disalicyloyl curcumin within the MDV system. Experimental validation of its inhibitory activity in vitro can provide substantial support for its effectiveness. The outcomes of our study hold significant implications for the poultry industry, as the discovery of efficient antiviral phytochemicals against MDV could substantially mitigate the economic losses associated with this devastating disease.<\/jats:p>","DOI":"10.3390\/molecules28186576","type":"journal-article","created":{"date-parts":[[2023,9,12]],"date-time":"2023-09-12T03:54:06Z","timestamp":1694490846000},"page":"6576","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Identification of Disalicyloyl Curcumin as a Potential DNA Polymerase Inhibitor for Marek\u2019s Disease Herpesvirus: A Computational Study Using Virtual Screening and Molecular Dynamics Simulations"],"prefix":"10.3390","volume":"28","author":[{"given":"Aziza","family":"Cherif","sequence":"first","affiliation":[{"name":"Laboratoire de Mycologie, Pathologies et Biomarqueurs (LR16ES05), D\u00e9partement de Biologie, Universit\u00e9 de Tunis-El Manar, Tunis 2092, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1785-3803","authenticated-orcid":false,"given":"Zarrin","family":"Basharat","sequence":"additional","affiliation":[{"name":"Alpha Genomics Private Limited, Islamabad 45710, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2259-4589","authenticated-orcid":false,"given":"Muhammad","family":"Yaseen","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences, University of Swat, Swat 19130, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8426-4692","authenticated-orcid":false,"given":"Mashooq Ahmad","family":"Bhat","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Imad","family":"Uddin","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences, University of Swat, Swat 19130, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Noha I.","family":"Ziedan","sequence":"additional","affiliation":[{"name":"Department of Physical Mathematical and Engineering Science, University of Chester, Chester CH2 4NU, UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fazal","family":"Mabood","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences, University of Swat, Swat 19130, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1596-6898","authenticated-orcid":false,"given":"Najla","family":"Sadfi-Zouaoui","sequence":"additional","affiliation":[{"name":"Laboratoire de Mycologie, Pathologies et Biomarqueurs (LR16ES05), D\u00e9partement de Biologie, Universit\u00e9 de Tunis-El Manar, Tunis 2092, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdelmonaem","family":"Messaoudi","sequence":"additional","affiliation":[{"name":"Laboratoire de Mycologie, Pathologies et Biomarqueurs (LR16ES05), D\u00e9partement de Biologie, Universit\u00e9 de Tunis-El Manar, Tunis 2092, Tunisia"},{"name":"Higher Institute of Biotechnology of Beja, Jendouba University, Habib Bourguiba Street, Beja 9000, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,9,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Bertzbach, L.D., Conradie, A.M., You, Y., and Kaufer, B.B. 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