{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,9]],"date-time":"2025-12-09T15:39:40Z","timestamp":1765294780909},"reference-count":42,"publisher":"Wiley","license":[{"start":{"date-parts":[[2016,1,1]],"date-time":"2016-01-01T00:00:00Z","timestamp":1451606400000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biochemistry Research International"],"published-print":{"date-parts":[[2016]]},"abstract":"<jats:p>To identify the ligand that binds to a target protein with high affinity is a nontrivial task in computer-assisted approaches. Antiviral drugs have been identified for NS2B\/NS3 protease enzyme on the mechanism to cleave the viral protein using the computational tools. The consequence of the molecular docking, free energy calculations, and simulation protocols explores the better ligand. It provides in-depth structural insights with the catalytic triad of His51, Asp75, Ser135, and Gly133. The MD simulation was employed here to predict the stability of the complex. The alanine mutation has been performed and its stability was monitored by using the molecular dynamics simulation. The minimal RMSD value suggests that the derived complexes are close to equilibrium. The DFT outcome reveals that the HOMO-LUMO gap of Ligand<jats:bold>19<\/jats:bold>is 2.86\u2009kcal\/mol. Among the considered ligands, Ligand<jats:bold>19<\/jats:bold>shows the lowest gap and it is suggested that the HOMO of Ligand<jats:bold>19<\/jats:bold>may transfer the electrons to the LUMO in the active regions. The calculated binding energy of Ligand<jats:bold>19<\/jats:bold>using the DFT method is in good agreement with the docking studies. The pharmacological activity of ligand was performed and satisfies Lipinski rule of 5. Moreover, the computational results are compared with the available IC<jats:sub>50<\/jats:sub>values of experimental results.<\/jats:p>","DOI":"10.1155\/2016\/7264080","type":"journal-article","created":{"date-parts":[[2016,2,25]],"date-time":"2016-02-25T21:02:04Z","timestamp":1456434124000},"page":"1-13","source":"Crossref","is-referenced-by-count":15,"title":["<i>In Silico<\/i>Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B\/NS3 Protease Inhibitors"],"prefix":"10.1155","volume":"2016","author":[{"given":"R.","family":"Balajee","sequence":"first","affiliation":[{"name":"Medicinal Chemistry Group, Institute of Chemistry of Sao Carlos, University of Sao Paulo, Sao Carlos, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"V.","family":"Srinivasadesikan","sequence":"additional","affiliation":[{"name":"Department of Applied Chemistry, National Chiao Tung University, Hsinchu, 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