In silico screening of plant peptides against the envelope protein of dengue virus
https://doi.org/10.47665/tb.40.2.001
- Author:
Reena, G.
1
;
Ranjani, R.
2
;
Goutham, K.D.
3
;
Sangeetha, K.
1
Author Information
1. Saveetha School of Engineering, SIMATS, Thandalam, Chennai, India
2. Department of Virology, Sri Venkateswara University, Tirupati, Andhra Pradesh, India
3. Department of Computer Science, College of Engineering, Sri Venkateswara University, Tirupati, Andhra Pradesh, India
- Publication Type:Journal Article
- Keywords:
DENV;
antiviral peptides;
protein-protein docking;
allergenicity;
domain II.
- From:Tropical Biomedicine
2023;40(No.2):124-128
- CountryMalaysia
- Language:English
-
Abstract:
Peptide therapeutics are found to be an emerging and attractive class of treatment due to their highly
specific and safe nature. Hence twenty plant peptides were subjected to screening by molecular
docking against the envelope protein of the dengue virus using Clus Pro, Patch Dock, and HADDOCK
servers. Physicochemical parameters, allergenicity, and toxicity profile of the plant peptides were
estimated by Protparam analysis, AllergenFP, and ToxinPred web servers. Six potential compounds
namely Ginkbilobin, Cycloviolin-D, Circulin-B, Circulin-A, Cycloviolacin-013, and Circulin-C showed the
highest binding energy with both nonallergenic and nontoxic properties. They also exhibited desirable
half-lives extending to 30 hrs except for Ginkbilobin, which showed the least half-life of 4.4 hours and
non-polar activity. The residues of Ala-4 of Ginkbilobin; Arg-30 of Cycloviolin D; Arg-29 of Circulin A
and C interacted with the Try 101 of the domain II of Envelope protein, implying the possible inhibition
of the insertion process of the trimeric E protein during fusion with the host cells. Thus, the identified
plant peptides could serve as potential leads upon further subjection to in vitro studies.
- Full text:8.2023my1397.pdf
