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The role of HBV envelope proteins is crucial in viral morphogenesis, infection, and propagation. Thus, blocking the pleiotropic functions of these proteins especially the PreS1 and PreS2 domains of the large surface protein (LHBs) is a promising strategy for designing efficient antivirals against HBV infection. Unfortunately, the structure of the LHBs protein has not been elucidated yet, and it seems that any structure-based drug discovery is critically dependent on this. To find effective inhibitors of LHBs, we have modeled and validated its three-dimensional structure and subsequently performed a virtual high-throughput screening against the ZINC database using RASPD and ParDOCK tools. We have identified four compounds, ZINC11882026, ZINC19741044, ZINC00653293, and ZINC15000762, showing appreciable binding affinity with the LHBs protein. The drug likeness was further validated using ADME screening and toxicity analysis. Interestingly, three of the four compounds showed the formation of hydrogen bonds with amino acid residues lying in the capsid binding region of the PreS1 domain of LHBs, suggesting the possibility of inhibiting the viral assembly and maturation process. The identification of potential lead molecules will help to discover more potent inhibitors with significant antiviral activities.<\/jats:p>","DOI":"10.1155\/2019\/1297484","type":"journal-article","created":{"date-parts":[[2019,9,5]],"date-time":"2019-09-05T23:30:25Z","timestamp":1567726225000},"page":"1-14","source":"Crossref","is-referenced-by-count":3,"title":["Structure-Guided Approach to Identify Potential Inhibitors of Large Envelope Protein to Prevent Hepatitis B Virus Infection"],"prefix":"10.1155","volume":"2019","author":[{"given":"Mahboubeh","family":"Mehmankhah","sequence":"first","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ruchika","family":"Bhat","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Indian Institute of Technology Delhi, New Delhi 110016, India"},{"name":"Supercomputing Facility for Bioinformatics & Computational Biology (SCFBio), Indian Institute of Technology Delhi, New Delhi 110016, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohammad Sabery","family":"Anvar","sequence":"additional","affiliation":[{"name":"Systems Biotechnology Department, National Institute of Genetic Engineering and Biotechnology, Tehran, Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shahnawaz","family":"Ali","sequence":"additional","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aftab","family":"Alam","sequence":"additional","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anam","family":"Farooqui","sequence":"additional","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fatima","family":"Amir","sequence":"additional","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ayesha","family":"Anwer","sequence":"additional","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Saniya","family":"Khan","sequence":"additional","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Iqbal","family":"Azmi","sequence":"additional","affiliation":[{"name":"Multidisciplinary Center for Advanced Research and Studies, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rafat","family":"Ali","sequence":"additional","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Romana","family":"Ishrat","sequence":"additional","affiliation":[{"name":"Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Md. 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