{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,13]],"date-time":"2026-07-13T10:06:38Z","timestamp":1783937198170,"version":"3.55.0"},"reference-count":31,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2021,10,25]],"date-time":"2021-10-25T00:00:00Z","timestamp":1635120000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Hepatitis B virus (HBV) is the world\u2019s most prevalent chronic viral infection. More than 350 million individuals are chronic carriers of the virus, with an estimated 2 billion infected persons. For instance, the role of HBx protein in attachment and infection is very obvious and consequently deemed as an important druggable target. Targeting the interface and discovering novel drugs greatly advanced the field of therapeutics development. Therefore, in the current study, HBx to Bcl-xL is abrogated on high-affinity carbon nanotubes using computational structural biology tools. Our analysis revealed that among the total 62 carbon fullerenes, only 13 compounds exhibited inhibitory activity against HBx, which was further confirmed through IFD-based rescoring. Structural dynamics investigation revealed stable binding, compactness, and hydrogen bonds reprogramming. Moreover, the binding free energy calculation results revealed that the top hits1-4 possess the total binding energy of \u221254.36 kcal\/mol (hit1), \u221250.81 kcal\/mol (hit2), \u221247.09 kcal\/mol (hit3), and \u221245.59 kcal\/mol for hit4. In addition, the predicted KD values and bioactivity scores further validated the inhibitory potential of these top hits. The identified compounds need further in vitro and in vivo validation to aid the treatment process of HBV.<\/jats:p>","DOI":"10.3390\/molecules26216433","type":"journal-article","created":{"date-parts":[[2021,10,25]],"date-time":"2021-10-25T21:42:05Z","timestamp":1635198125000},"page":"6433","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication"],"prefix":"10.3390","volume":"26","author":[{"given":"Abbas","family":"Khan","sequence":"first","affiliation":[{"name":"Foundation University Medical College, Foundation University Islamabad, DHA-I, Islamabad 44000, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Omar","family":"Ahsan","sequence":"additional","affiliation":[{"name":"Foundation University Medical College, Foundation University Islamabad, DHA-I, Islamabad 44000, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4200-7502","authenticated-orcid":false,"given":"Dong-Qing","family":"Wei","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China"},{"name":"State Key Laboratory of Microbial Metabolism, Shanghai-Islamabad-Belgrade Joint Innovation Centre on Antibacterial Resistances, Joint Laboratory of International Laboratory of Metabolic and Developmental Sciences, Ministry of Education and School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200030, China"},{"name":"Peng Cheng Laboratory, Vanke Cloud City Phase I Building 8, Xili Street, Nashan District, Shenzhen 518055, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jawad Khaliq","family":"Ansari","sequence":"additional","affiliation":[{"name":"Foundation University Medical College, Foundation University Islamabad, DHA-I, Islamabad 44000, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muzammil Hasan","family":"Najmi","sequence":"additional","affiliation":[{"name":"Foundation University Medical College, Foundation University Islamabad, DHA-I, Islamabad 44000, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6488-1722","authenticated-orcid":false,"given":"Khalid","family":"Muhammad","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Sciences, United Arab Emirates University, Al Ain 15551, United Arab Emirates"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5789-4215","authenticated-orcid":false,"given":"Yasir","family":"Waheed","sequence":"additional","affiliation":[{"name":"Foundation University Medical College, Foundation University Islamabad, DHA-I, Islamabad 44000, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2021,10,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"S1","DOI":"10.1016\/S1386-6532(05)00384-7","article-title":"Worldwide epidemiology of hbv infection, disease burden, and vaccine prevention","volume":"34","author":"Lavanchy","year":"2005","journal-title":"J. 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