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Current study focuses on computational improvement for aptamers screening of hepatitis B surface antigen (HBsAg) through optimization of the length sequences obtained from SELEX. Three original aptamers with affinity against HBsAg were truncated into five short hairpin structured aptamers and their affinity against HBsAg was thoroughly studied by molecular docking, molecular dynamics (MD) simulation, and Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) method. The result shows that truncated aptamers binding on HBsAg \u201ca\u201d determinant region are stabilized by the dynamic H-bond formation between the active binding residues and nucleotides. Amino acids residues with the highest hydrogen bonds hydrogen bond interactions with all five aptamers were determined as the active binding residues and further characterized. The computational prediction of complexes binding will include validations through experimental assays in future studies. Current study will improve the current<jats:italic>in vitro<\/jats:italic>aptamers by minimizing the aptamer length for its easy manipulation.<\/jats:p>","DOI":"10.1155\/2019\/6912914","type":"journal-article","created":{"date-parts":[[2019,6,26]],"date-time":"2019-06-26T23:31:06Z","timestamp":1561591866000},"page":"1-12","source":"Crossref","is-referenced-by-count":24,"title":["<i>In Silico<\/i>Screening of Aptamers Configuration against Hepatitis B Surface Antigen"],"prefix":"10.1155","volume":"2019","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1005-5043","authenticated-orcid":true,"given":"Mohamad Zulkeflee","family":"Sabri","sequence":"first","affiliation":[{"name":"Bioengineering Section, Universiti Kuala Lumpur Malaysian Institute of Chemical and Bioengineering Technology (UniKL MICET), Lot 1988, Bandar Vendor Taboh Naning, 78000 Alor Gajah, Melaka, Malaysia"}]},{"given":"Azzmer Azzar","family":"Abdul Hamid","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Kulliyyah of Science, International Islamic University Malaysia (IIUM), Bandar Indera Mahkota, 25200 Kuantan, Pahang, Malaysia"}]},{"given":"Sharifah Mariam","family":"Sayed Hitam","sequence":"additional","affiliation":[{"name":"Bioengineering Section, Universiti Kuala Lumpur Malaysian Institute of Chemical and Bioengineering Technology (UniKL MICET), Lot 1988, Bandar Vendor Taboh Naning, 78000 Alor Gajah, Melaka, Malaysia"}]},{"given":"Mohd. 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