Chandrasekaran, Rajkuberan
COMPUTATIONAL APPROACH ON UNDERSTANDING STRUCTURAL INTERACTIONS OF ENVELOPE PROTEIN OF DENGUE VIRUS BOUND WITH SQUALENE, A PROTOTYPE ANTI -VIRAL COMPOUND - Vol.11(1) - M P Innovare Academic Sciences Pvt Ltd 2019 - 113-116p.
Objective:
The objective of th
e work was to validate the structural binding affinity of Squalene with the envelope protein of Dengue virus by
means
of molecular simulations.
Method
s:
Three-
dimensional (3D) structure of dengue 2 virus envelope protein was retrieved from
Protein Data Ban
k PDB and Squalene
compound from the
ZINC
database. Molecular docking between the E protein and Squalene were carried out by means of
Auto Dock 4.2.
Result
s:
Based on the study, it was observed that the binding/docking energy for the complex structure was
calculated to be
-5.55 kcal/mol. Critical
residues to interact with E protein were
scrutinized by analyzing the interface
of the complex within 4 Å proximity. Residues such as Thr 48, Glu49,
Ala 50, Val 130, Leu 135, Ser 186, Pro 187, Thr 189, Gly 190, Leu
191, Phe 193, Leu 198, Leu 207, Thr 268, Phe 279, Thr 280, Gly 281, His 282 and
Leu 283 were found to be non
-covalently located around the squalene.
Conclusio
n:
Scopes to design
de novo
anti
-viral compounds to the dengue viruses by using squalene as a new class of template structure have also
been concisely brought into fore.
PHARMACEUTICS
COMPUTATIONAL APPROACH ON UNDERSTANDING STRUCTURAL INTERACTIONS OF ENVELOPE PROTEIN OF DENGUE VIRUS BOUND WITH SQUALENE, A PROTOTYPE ANTI -VIRAL COMPOUND - Vol.11(1) - M P Innovare Academic Sciences Pvt Ltd 2019 - 113-116p.
Objective:
The objective of th
e work was to validate the structural binding affinity of Squalene with the envelope protein of Dengue virus by
means
of molecular simulations.
Method
s:
Three-
dimensional (3D) structure of dengue 2 virus envelope protein was retrieved from
Protein Data Ban
k PDB and Squalene
compound from the
ZINC
database. Molecular docking between the E protein and Squalene were carried out by means of
Auto Dock 4.2.
Result
s:
Based on the study, it was observed that the binding/docking energy for the complex structure was
calculated to be
-5.55 kcal/mol. Critical
residues to interact with E protein were
scrutinized by analyzing the interface
of the complex within 4 Å proximity. Residues such as Thr 48, Glu49,
Ala 50, Val 130, Leu 135, Ser 186, Pro 187, Thr 189, Gly 190, Leu
191, Phe 193, Leu 198, Leu 207, Thr 268, Phe 279, Thr 280, Gly 281, His 282 and
Leu 283 were found to be non
-covalently located around the squalene.
Conclusio
n:
Scopes to design
de novo
anti
-viral compounds to the dengue viruses by using squalene as a new class of template structure have also
been concisely brought into fore.
PHARMACEUTICS