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Structural basis for complementary and alternative medicine: Phytochemical interaction with non-structural protein 2 protease-a reverse engineering strategy
- Chinese Journal of Integrative Medicine Vol. 21, Issue 6, Pages: 445-452(2015)
- 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
CLC：Published：2015，
Published Online：9 December 2014，
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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 21(6):445-452(2015)
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 21(6):445-452(2015) 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
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.
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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