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Published on: December 21, 2019
Discovery of novel HBV core protein inhibitors by high throughput virtual screening
Jahanvi Sanchitra1, Abhijit Debnath2, Anil Kumar Singh3
1Noida Institute of Engineering and Technology [Pharmacy Institute], 19 Knowledge Park-II, Institutional Area, Greater Noida, Uttar Pradesh, India.
Insights
Researchers identified a novel Hepatitis B Virus (HBV) core protein inhibitor, ZINC00674395, using computational screening. This compound shows promise as a potential therapeutic agent for chronic HBV infection.
Area of Science:
- Virology
- Medicinal Chemistry
- Computational Biology
Background:
- Hepatitis B Virus (HBV) infection is a global health concern with limited treatment options.
- The HBV core protein is essential for viral stability and host cell interaction, contributing to persistent infection.
Purpose of the Study:
- To identify novel inhibitors of the Hepatitis B Virus core protein.
- To explore potential therapeutic agents for chronic HBV infection.
Main Methods:
- Screening of ZINC and BIMP chemical databases using computational approaches.
- Structure-based virtual screening, drug-likeness, ADME, toxicity, molecular docking, DFT, and molecular dynamics simulations were employed.
Main Results:
- The compound ZINC00674395 exhibited high affinity and specificity for the HBV core protein.
- ZINC00674395 demonstrated favorable drug-like properties, ADME profiles, and non-toxicity.
- Computational analyses confirmed high stability and favorable electronic configuration of ZINC00674395 at the core protein active site.
Conclusions:
- ZINC00674395 is a promising candidate for developing new Hepatitis B Virus therapeutics.
- The study provides insights into HBV core protein interactions, aiding future drug development efforts.
Abstract:
Hepatitis B Virus (HBV) constitutes a chronic viral infection with limited therapeutic options and a significant global health challenge. The virus lifecycle intricacy significantly relies on the core protein crucial for virus structure stability and interaction with host cells thus contributing to the infection's persistence and severity. This study employs advanced techniques for the identification of novel core protein inhibitors through the screening of two chemical databases ZINC and BIMP utilizing computational methods such as structure-based virtual screening, drug-likeness, ADME, toxicity, consensus molecular docking, density functional theory, and 100 ns molecular dynamics simulation. The compound ZINC00674395 possesses high affinity and specificity towards core protein demonstrating drug-like properties, favorable ADME profiles, non-toxicity, and favorable electronic configuration with high stability at the core protein active site thus highlighting its potential as a therapeutic agent. These findings offer new insights into core protein interaction and pave the way for developing effective HBV therapeutics.
