Autor(es): Koushik Kumar G, Prasanna G, Marimuthu T, Saraswathi N T

Resumo: To underst- the druggability of the bioactive compounds from traditional herbal formulations Nilavembu Kudineer" - "Swasthya Raksha Amruta Peya" to heal chikungunya virus (CHIKV) infection. The efficiency of twenty novel chemical entities from "Nilavembu Kudineer" - "Swasthya Raksha Amruta Peya" to inhibit CHIKV infection in silico were evaluated. Lig-s were prepared using Ligprep module of Schrödinger. Active site was identified using SiteMap program. Grid box was generated using receptor grid generation wizard. Molecular docking was carried out using Grid Based Lig- Docking with Energetics (GLIDE) program. Molecular docking studies showed that among twenty compounds, -rographoside, deoxy-rographoside, neo-rographolide, 14-deoxy-11-oxo-rographolide, butoxone - oleanolic acid showed GLIDE extra precision (XP) score of -9.10, -8.72, -8.25, -7.38, -7.28 - -7.01, respectively which were greater than or comparable with chloroquine (reference compound) XP score (-7.08) - were found to interact with the key residues GLU 1043, LYS 1045, GLY 1176, LEU 1203, HIS 1222 - LYS 1239 which were characteristic functional unit crucial for replication of CHIKV. The binding affinity - the binding mode of chemical entities taken from herbal formulations with non-structural protein 2 protease were understood - our study provided a novel strategy in the development - design of drugs for CHIKV infection."

Palavras-Chave: Chikungunya virus; non-structural protein 2 protease; Grid Based Ligand Docking with Energetics score; Nilavembu Kudineer; Swasthya Raksha Amruta Peya

Imprenta: Chinese Journal of Integrative Medicine, v. 21, n. 6, p. 445-452, 2015

Identificador do objeto digital: 10.1007/s11655-014-1764-z

Descritores: Chikungunya virus - Molecular structure ; Chikungunya virus - Molecular methods ; Chikungunya Virus - Virus

Data de publicação: 2015

INDICADORES

ACESSO