Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy

G. Koushik Kumar; G. Prasanna; T. Marimuthu; N. T. Saraswathi

doi:10.1007/s11655-014-1764-z

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Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy

OriginalPaper | Updated：2021-08-27

- Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy
- Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy
- 中国结合医学杂志（英文版） 2015年21卷第6期页码：445-452
- Affiliations：
  
  1. Molecular Biophysics Laboratory, School of Chemical and Biotechnology, Shanmuga Arts Science Technology Research Academy University, Thanjavur,India
  2. Assistant Medical Officer, Goverment Hospital, Pudukkottai,India
- Author bio：
- Funds：
  
  Supported by Shanmuga Arts Science Technology Research Academy University Fund (Feb 2012 Scheme), and Junior Research Fellowship from Department of Science and Technology, Government of India
- DOI：10.1007/s11655-014-1764-z
  中图分类号：
- 纸质出版日期：2015，
  
  网络出版日期：2014-12-9，
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Koushik Kumar, G., Prasanna, G., Marimuthu, T. et al. Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy., Chin. J. Integr. Med. 21, 445–452 (2015). https://doi.org/10.1007/s11655-014-1764-z

G. Koushik Kumar, G. Prasanna, T. Marimuthu, et al. Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy[J]. Chinese Journal of Integrative Medicine, 2015,21(6):445-452.
Koushik Kumar, G., Prasanna, G., Marimuthu, T. et al. Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy., Chin. J. Integr. Med. 21, 445–452 (2015). https://doi.org/10.1007/s11655-014-1764-z DOI：

G. Koushik Kumar, G. Prasanna, T. Marimuthu, et al. Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy[J]. Chinese Journal of Integrative Medicine, 2015,21(6):445-452. DOI： 10.1007/s11655-014-1764-z.

摘要

To understand the druggability of the bioactive compounds from traditional herbal formulations “Nilavembu Kudineer” and “Swasthya Raksha Amruta Peya” to heal chikungunya virus (CHIKV) infection. The efficiency of twenty novel chemical entities from “Nilavembu Kudineer” and “Swasthya Raksha Amruta Peya” to inhibit CHIKV infection in silico were evaluated. Ligands 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 Ligand Docking with Energetics (GLIDE) program. Molecular docking studies showed that among twenty compounds

andrographoside

deoxyandrographoside

neoandrographolide

14-deoxy-11-oxoandrographolide

butoxone and oleanolic acid showed GLIDE extra precision (XP) score of −9.10

−8.72

−8.25

−7.38

−7.28 and −7.01

respectively which were greater than or comparable with chloroquine (reference compound) XP score (−7.08) and were found to interact with the key residues GLU 1043

LYS 1045

GLY 1176

LEU 1203

HIS 1222 and LYS 1239 which were characteristic functional unit crucial for replication of CHIKV. The binding affinity and the binding mode of chemical entities taken from herbal formulations with non-structural protein 2 protease were understood and our study provided a novel strategy in the development and design of drugs for CHIKV infection.

Abstract

andrographoside

deoxyandrographoside

neoandrographolide

14-deoxy-11-oxoandrographolide

butoxone and oleanolic acid showed GLIDE extra precision (XP) score of −9.10

−8.72

−8.25

−7.38

−7.28 and −7.01

respectively which were greater than or comparable with chloroquine (reference compound) XP score (−7.08) and were found to interact with the key residues GLU 1043

LYS 1045

GLY 1176

LEU 1203

关键词

chikungunya virusnon-structural protein 2 proteaseGrid Based Ligand Docking with Energetics scoreNilavembu KudineerSwasthya Raksha Amruta Peya

Keywords

chikungunya virusnon-structural protein 2 proteaseGrid Based Ligand Docking with Energetics scoreNilavembu KudineerSwasthya Raksha Amruta Peya

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