In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2BNS3 Protease Inhibitors
Joint Authors
Balajee, R.
Srinivasadesikan, V.
Sakthivadivel, M.
Gunasekaran, P.
Source
Biochemistry Research International
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-02-25
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Abstract EN
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 Ligand19 is 2.86 kcal/mol.
Among the considered ligands, Ligand19 shows the lowest gap and it is suggested that the HOMO of Ligand19 may transfer the electrons to the LUMO in the active regions.
The calculated binding energy of Ligand19 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 IC50 values of experimental results.
American Psychological Association (APA)
Balajee, R.& Srinivasadesikan, V.& Sakthivadivel, M.& Gunasekaran, P.. 2016. In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2BNS3 Protease Inhibitors. Biochemistry Research International،Vol. 2016, no. 2016, pp.1-13.
https://search.emarefa.net/detail/BIM-1099491
Modern Language Association (MLA)
Balajee, R.…[et al.]. In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2BNS3 Protease Inhibitors. Biochemistry Research International No. 2016 (2016), pp.1-13.
https://search.emarefa.net/detail/BIM-1099491
American Medical Association (AMA)
Balajee, R.& Srinivasadesikan, V.& Sakthivadivel, M.& Gunasekaran, P.. In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2BNS3 Protease Inhibitors. Biochemistry Research International. 2016. Vol. 2016, no. 2016, pp.1-13.
https://search.emarefa.net/detail/BIM-1099491
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1099491