(2024) Identification of compounds from Zingiber officinale as Novel Inhibitor for Dengue DEN2 NS2B/NS3 Serine Protease through Molecular Docking and DFT approaches. Research Journal of Pharmacy and Technology. pp. 795-801. ISSN 09743618 (ISSN)
Full text not available from this repository.
Abstract
Dengue virus (DENV) is one type of virus belongs to the Flavivirus family that can be transmitted through mosquito bites. Infection with the dengue virus can cause different febrile symptoms, such as dengue fever (DD) and dengue haemorrhagic fever (DHF), with or without shock. The purpose of this study is to obtain a new compound from Zingiber officinale that is expected to have potential bioactivity against DENV-2 NS2B/NS3 serine protease. A computational approach was applied in this study; which began with docking of compounds into protein targets, followed by density functional theory, drug-likeness, and ADMET analysis. According to the calculation, it was determined that compound 9 has binding interactions with the active triad through amino acids His51, Asp75, and Ser135. Additionally, drug-likeness and ADMET analysis for compound 9 showed that it has optimal lipophilicity and, when administered orally, can achieve good bioavailability. It is indicated that compound 9 can be used as a promising and potential inhibitor for DENV-2 NS2B/NS3 serine protease. © RJPT All right reserved.
| Item Type: | Article |
|---|---|
| Keywords: | ADME Dengue DEN2 NS2B/NS3 DFT Docking drug-likeness MEP (1,7 bis(4 hydroxy 3 methoxyphenyl)) amino acid ginger extract NS2B NS3 protease panduratin A serine proteinase unclassified drug Abbott Bioavailability Score Article Becke three parameter binding free energy binding orientation binding site bioavailability bioinformatics biological activity chemical phenomena chemical structure controlled study crystal structure dengue dengue hemorrhagic fever Dengue virus 2 density functional theory drug absorption drug digestion drug excretion drug likeness drug metabolism Egan rule frequency analysis gastrointestinal absorption geometry Ghose rule hydrogen bond Lee Yang Parr correlation function Lipinski rule lipophilicity molar refractivity molecular electrostatic potential molecular weight Muegge rule nonhuman process optimization skin permeation van der waals Interaction Veber rule water solubility |
| Page Range: | pp. 795-801 |
| Journal or Publication Title: | Research Journal of Pharmacy and Technology |
| Journal Index: | Scopus |
| Volume: | 17 |
| Number: | 2 |
| Identification Number: | https://doi.org/10.52711/0974-360X.2024.00123 |
| ISSN: | 09743618 (ISSN) |
| Depositing User: | ms soheila Bazm |
| URI: | http://eprints.ssu.ac.ir/id/eprint/33345 |
Actions (login required)
 |
View Item |